smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Nc1cccc2c(NC(=O)OCCCl)cccc12)OCCCl 101360388 IIYFHRVAOZZNFB-UHFFFAOYSA-N 371.220 4.414 50 50 FIGA CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1 16996313 KAYVHUVMVSRMLP-WSDLNYQXSA-N 350.397 4.103 50 50 FIGA N#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cccc(Oc2ccccc2)c1 973620 UMCCUQDNEHDYFN-OAQYLSRUSA-N 356.381 4.403 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cccc(Cl)c1Cl 2895812 PHRJHDBSKJINKV-AWEZNQCLSA-N 363.244 4.444 50 50 FIGA O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cccc([N+](=O)[O-])c1 826115 GHHNDYLENOXNNH-KGENOOAVSA-N 361.357 4.151 50 50 FIGA COC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1c(F)cccc1Cl 4751323 CFBUXGOAWSOQCC-MRXNPFEDSA-N 372.783 4.234 50 50 FIGA CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)o2)c1 4499336 MYFFWDPYSVJZIS-SSZFMOIBSA-N 365.433 4.214 50 50 FIGA CCc1[nH]nc2c1[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)C(C#N)=C(N)O2 5130247 XKTMTBSLRMSWEJ-MRXNPFEDSA-N 366.808 4.104 50 50 FIGA COC1(OC)[C@H]2C=C[C@H]1C[C@@]2(O)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)C1 169833608 UYUGETJHVHOJQN-LSTDLKDCSA-N 366.574 4.023 50 50 FIGA O=C(COc1cccc(Cl)c1)N/N=C/c1cc2ccccc2nc1Cl 1228144 KEDZDFCQVILRRZ-UFFVCSGVSA-N 374.227 4.071 50 50 FIGA O=C(Oc1ccc(/C=N/NC(=O)C2CCCCC2)cc1)c1ccccc1F 2521876 CAXFBMXWZJYQHM-OEAKJJBVSA-N 368.408 4.075 50 50 FIGA CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cccc(Cl)c1Cl 752473 BRHQAOIVZMRUMI-ZDUSSCGKSA-N 367.232 4.028 50 50 FIGA Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12 2506233 XNNOYOUTGVLFTI-ZVHZXABRSA-N 370.456 4.416 50 50 FIGA C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C(C)C)c1 675958 QKTYKIFGPPACBD-LPYMAVHISA-N 357.841 4.089 50 50 FIGA Cc1ccc(-c2[nH]nc3c2[C@@H](c2cccc(F)c2)C(C#N)=C(N)O3)cc1C 664724 SFFREWIPJHUJOD-KRWDZBQOSA-N 360.392 4.051 50 50 FIGA O=C(NNc1ccc(OC(F)(F)F)cc1)c1ccccc1C(F)(F)F 1384732 YQSGNDLVGCTZLQ-UHFFFAOYSA-N 364.245 4.361 50 50 FIGA CCCCc1[nH]nc2c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2 5042260 NDNYZUIHIRHDFK-AWEZNQCLSA-N 363.248 4.277 50 50 FIGA CC1=C(C#N)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19762399 XNWZCQJBDPIPAB-JTSKRJEESA-N 356.425 4.277 50 50 FIGA C/C(=N\NC(=O)[C@H]1COc2ccccc2O1)c1ccc(-c2ccccc2)cc1 4976180 GEGQNTSYWWNYAM-ZHNJOBQTSA-N 372.424 4.034 50 50 FIGA Cc1ccc(C)c(NC(=S)NNC(=O)c2csc3c2CC[C@@H](C)C3)c1 8579205 JOMXVHAQPUVBCQ-GFCCVEGCSA-N 373.547 4.121 50 50 FIGA CCCN(CCC)c1ccc(/C=N\NC(=O)CNc2ccccc2C)cc1 32606285 QDAUJLAEQBYYPD-JLPGSUDCSA-N 366.509 4.184 50 50 FIGA C/C(CC(=O)Nc1ccccc1)=N\NC(=O)c1ccc(Cl)cc1Cl 102309833 WGDCSTKVRDYKJD-SRZZPIQSSA-N 364.232 4.128 50 50 FIGA N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(N)=S 1178631 UKVYSUSRWAVNAU-GDNBJRDFSA-N 370.437 4.479 50 50 FIGA CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2C=C[C@@H]3[C@H](CCO)[C@H](C=O)C[C@@H]3[C@@H]2C1 257356785 KGFYSGMERZKIIO-BKFJMFTRSA-N 364.602 4.423 50 50 FIGA O=C(N/N=C/c1cccc2ccccc12)c1ccc(Br)cc1 1233757 YKHQHSBGQLCIKM-UDWIEESQSA-N 353.219 4.366 50 50 FIGA Cc1cc(C)n2nc(-c3ccc(Br)cc3)c(SC#N)c2n1 408891910 FFKBKWWMVQSMTQ-UHFFFAOYSA-N 359.252 4.349 50 50 FIGA N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccc(OCc2ccccc2)c1 1087139 VPKGFJRKUYPVQW-QFIPXVFZSA-N 369.424 4.066 50 50 FIGA CN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1[N+](=O)[O-] 4309864 CYSGVLXNNOBORU-UKTHLTGXSA-N 350.403 4.335 50 50 FIGA COc1ccccc1/C=N/NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 4372852 KHMVYYUHZWBQPU-FLVDCRJSSA-N 374.440 4.280 50 50 FIGA CCc1[nH]nc2c1[C@H](c1ccc(-c3ccc(Cl)cc3)o1)C(C#N)=C(N)O2 5130248 XKTMTBSLRMSWEJ-INIZCTEOSA-N 366.808 4.104 50 50 FIGA CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(Cl)c(Cl)c1 752537 ICHUXEGXFXRZMN-AWEZNQCLSA-N 367.232 4.028 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3C(F)(F)F)[nH]n2)cc1 5125827 DTBWPCPUGGBSHP-FOKLQQMPSA-N 372.350 4.168 50 50 FIGA CC(C)(C)OC(=O)N1C(=O)OC(=O)C[C@@H]1c1ccc(C(F)(F)F)cc1 32098809 GTJHNHAOCHVEEG-LLVKDONJSA-N 359.300 4.051 50 50 FIGA in-vitro O=C(CCl)N[C@H](c1ccc(C(F)(F)F)nc1)c1cccc(Cl)c1 1875374594 AAFCUSSWANGCEU-AWEZNQCLSA-N 363.166 4.198 50 50 FIGA CCOC(=O)c1c(C)[nH]c(Cc2[nH]c(C=C(C#N)C#N)c(C)c2CC)c1C 641948 GSYAVQNKRQJUKL-UHFFFAOYSA-N 364.449 4.029 50 50 FIGA CCc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3Cl)[nH]n2)cc1 5317623 JOPQZFPXCLIVSS-CIAFOILYSA-N 352.825 4.056 50 50 FIGA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)[C@@H]2c1cccnc1 1435776 KAZYFTWMQZVBLD-FQEVSTJZSA-N 370.456 4.022 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2cccc3ccccc23)n[nH]1)c1cccs1 4135948 SXWQEYHFBJMVGB-FYJGNVAPSA-N 360.442 4.445 50 50 FIGA O=P(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1 140799219 PCYBTUUJXASDIX-UHFFFAOYSA-N 357.187 4.089 50 50 FIGA in-vitro O=C(CSCc1ccccc1)N/N=C/c1cccc(C(F)(F)F)c1 1197907 KOJCAWUMEWXKFZ-UFFVCSGVSA-N 352.381 4.089 50 50 FIGA CC(/C=C/c1ccccc1)=NNC(=O)c1ccc(Cn2nc(C)cc2C)cc1 245238864 BTNFIJPJCYSQSL-NTNXYRKSSA-N 372.472 4.367 50 50 FIGA CC(C)Oc1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1 799746645 OPLXWIBFAPBLFH-UHFFFAOYSA-N 363.339 4.121 50 50 FIGA CCCCOc1ccc(OCC(=O)N/N=C(C)/C=C/c2ccccc2)cc1 4372847 NINPKRXIQMHYHR-MKAOUBGQSA-N 366.461 4.450 50 50 FIGA O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccccc2Cl)n[nH]1 867764 PPERKLBESQBULF-KEBDBYFISA-N 359.216 4.147 50 50 FIGA COc1ccc2[nH]c(/C(C#N)=C\c3cc4c(cc3Cl)OCO4)nc2c1 4739920 YIFMNQUAPXTZJK-WCIBSUBMSA-N 353.765 4.018 50 50 FIGA CCC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1OCc1ccccc1 644031 GKWKXLRZICJUBU-JOCHJYFZSA-N 374.440 4.326 50 50 FIGA Cc1ccc(C)c(NC(=S)NNC(=O)c2csc3ccccc23)c1 654420 XIIFEPYHGWPOPJ-UHFFFAOYSA-N 355.488 4.150 50 50 FIGA CCn1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc21 6395892 FWXNHWIMWZWSDZ-SDNWHVSQSA-N 360.373 4.115 50 50 FIGA CCc1ccc(-c2cc(C(=O)N/N=C/c3c(F)cccc3Cl)[nH]n2)cc1 18285967 AVPDQFYTDHUNCC-SSDVNMTOSA-N 370.815 4.196 50 50 FIGA O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1sc2ccccc2c1Cl 2765763 XQUQEKWJKFIYHX-GIJQJNRQSA-N 359.794 4.227 50 50 FIGA CCOC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1CCCCCC2 4652372 ZLZUKUDBXJBWAY-UHFFFAOYSA-N 364.294 4.326 50 50 FIGA COc1cccc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1OC 1228930 PKIADWKSEGXCLC-LJQANCHMSA-N 358.397 4.075 50 50 FIGA C=CCn1cc(/C=C(\C#N)C(=O)Nc2ccccc2OC)c2ccccc21 1201557 RMHOJHWXNIKPSA-DTQAZKPQSA-N 357.413 4.382 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3c(F)cccc3Cl)[nH]n2)s1 5072733 SJIVLCPPTXPBTK-UFWORHAWSA-N 362.817 4.003 50 50 FIGA CCCN(CCC)c1ccc(/C=N\NC(=O)CNc2ccc(C)cc2)cc1 32606223 KIFMYLNECBQJKG-JLPGSUDCSA-N 366.509 4.184 50 50 FIGA C/C(=N\NC(=O)c1[nH]nc2c1CCCC2)c1ccc(-c2ccccc2)cc1 9375074 FMKNUSDDCXLDEH-HZHRSRAPSA-N 358.445 4.110 50 50 FIGA C/C(=N\NC(=O)C1CCCCC1)c1cccc(NC(=O)C2CCCC2)c1 672925 IPCBSFYXSKMENQ-HZHRSRAPSA-N 355.482 4.236 50 50 FIGA CCSc1oc(C)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2 2743740 IIOJSLAIHZCTTC-HNNXBMFYSA-N 358.463 4.151 50 50 FIGA Cc1cc(O[C@H](C)C(=O)N/N=C/c2c[nH]c3ccccc23)ccc1Cl 2763886 JVJVDAJOGNNQCG-XIJPWPHISA-N 355.825 4.047 50 50 FIGA COc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2cccc3ccccc23)cc1 13321772 HYAWOELVBFNDFP-ZVHZXABRSA-N 370.412 4.002 50 50 FIGA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3CC[C@@]2(O)C#N)C1 2080792965 MUZZVNREAYPPFE-NGEYSQDSSA-N 357.494 4.136 50 50 FIGA CC[C@H](I)CC(F)(C(F)(F)F)C(F)(F)F 63148367 NTSRCUPQQLEWOP-BYPYZUCNSA-N 352.031 4.423 50 50 FIGA COc1cccc(C(=O)N/N=C(\C)c2cc3c(ccc4ccccc43)o2)c1O 222145742 JDZZCNJSIMJIFV-YDZHTSKRSA-N 374.396 4.454 50 50 FIGA O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 95681817 SQQWEKUYKNKPOG-UHFFFAOYSA-N 364.513 4.193 50 50 FIGA Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12 655226 UJCXWNVXRNXTAK-YDZHTSKRSA-N 372.453 4.431 50 50 FIGA O=P(CCNCCC1=CCCCC1)(c1ccccc1)c1ccccc1 3004178 AZMJZGQBAZTOOD-UHFFFAOYSA-N 353.446 4.481 50 50 FIGA Cc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)c1 659460 HFOLGVRAAYRKPV-MFKUBSTISA-N 366.424 4.369 50 50 FIGA O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1O 1221132 QSFZYUJQRRUKEE-FOKLQQMPSA-N 374.318 4.435 50 50 FIGA CSc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1 4491455 QFIUMAPVUKBLMR-RVDMUPIBSA-N 357.442 4.112 50 50 FIGA CC(C)(C)C[C@@H]1CCc2[nH]nc(C(=O)N/N=C/C=C/c3ccccc3)c2C1 5295933 XMRXXAUIOIISQF-IOCNDHQGSA-N 364.493 4.380 50 50 FIGA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](Br)[C@@]2(C)CCC[C@H]12 6469444 XGMAZWOOBBLYBZ-RWFBDKOUSA-N 369.343 4.333 50 50 FIGA CC1(C)OB(c2ccc(Cl)c(Cl)c2CBr)OC1(C)C 306506834 HGXSMRKWQCQULT-UHFFFAOYSA-N 365.891 4.188 50 50 FIGA Cn1cccc1/C=N/NC(=O)c1sc2cc(Cl)ccc2c1Cl 1208025 JQSLLFZEXIZIEQ-QGMBQPNBSA-N 352.246 4.311 50 50 FIGA C/C(=N\NC(=O)CC(c1ccccc1)c1ccccc1)c1cc(O)ccc1O 13321776 PNIDBGFOGQPXFM-LFVJCYFKSA-N 374.440 4.160 50 50 FIGA COc1cccc(C(=O)Cl)c1OCc1ccc(Br)cc1 40451470 LBMGSYOSUXVXCY-UHFFFAOYSA-N 355.615 4.416 50 50 FIGA CCCc1n[nH]c2c1[C@H](c1ccc(-c3ccccc3)cc1)C(C#N)=C(N)O2 4613400 MCQNLRKJOWDYPD-LJQANCHMSA-N 356.429 4.247 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2cccc3ccccc23)[nH]n1)c1ccccc1 6780474 ZAOIQCXPETWMEH-HZHRSRAPSA-N 354.413 4.384 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc2ccccc2c1 5126055 NMXCZDIFFLJYOP-HZHRSRAPSA-N 354.413 4.384 50 50 FIGA CCOc1c(Br)cc(Br)cc1C=C(C#N)C#N 640458 STZBTXRTNMNVGJ-UHFFFAOYSA-N 356.017 4.041 50 50 FIGA CC1=C(Sc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C(C#N)=C(N)O1 22108807 CQYFNXQOBYDLOF-QGZVFWFLSA-N 365.414 4.426 50 50 FIGA CC[C@@H](C)c1ccc(NC(=S)NNC(=O)CCc2ccccc2)cc1 6394119 IBARWOSWQFSCKM-OAHLLOKOSA-N 355.507 4.151 50 50 FIGA Cc1cc(C(=O)N/N=C/c2cccc(Br)c2)c2ccccc2n1 2317769 FIFBTWDODZGMCM-RGVLZGJSSA-N 368.234 4.070 50 50 FIGA C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)C(C)C)c1 668800 OMLZJFRDGCERFL-LPYMAVHISA-N 357.841 4.089 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3c(O)ccc4ccccc34)[nH]n2)cc1 1776030 IRZIPYDHINDOEG-YDZHTSKRSA-N 370.412 4.008 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)[nH]n2)o1 5353722 QHXMUYDHYSFDHH-UFWORHAWSA-N 363.204 4.049 50 50 FIGA CCCOc1ccccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2)[nH]n1 5634023 PRCBMKRHUWZUSZ-OBRGUKLBSA-N 374.444 4.295 50 50 FIGA COc1ccccc1/C=N/NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 4372853 KHMVYYUHZWBQPU-MXJLDLDKSA-N 374.440 4.280 50 50 FIGA CC[C@H](C)c1ccc(NC(=S)NNC(=O)CCc2ccccc2)cc1 6394334 IBARWOSWQFSCKM-HNNXBMFYSA-N 355.507 4.151 50 50 FIGA COc1ccc(C=C(C#N)C#N)cc1CSc1nc(C)cc(C(F)F)n1 2770968 CZCFDTFUSSPUGT-UHFFFAOYSA-N 372.400 4.454 50 50 FIGA Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)c2cccs2)cc1 4282409 HHAKQOYFLJCXMX-FYJGNVAPSA-N 364.426 4.040 50 50 FIGA CCOc1ccc2ccccc2c1/C=N\NC(=O)CNc1ccc(C)cc1 16671309 JBKZWUITVWPFNO-OYKKKHCWSA-N 361.445 4.109 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(OCc2ccccc2)c1 705858 UOQZWXCHPGBXNJ-NRFANRHFSA-N 372.424 4.080 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(C)o2)n[nH]1)c1ccc2ccccc2c1 946158 AZTRWKKGHDOFBI-HYARGMPZSA-N 358.401 4.285 50 50 FIGA CCCN(CCC)c1ccc(/C=N/NC(=O)c2cc(Cl)ccc2O)cc1 2292580 IVMHIHGWCBUONE-HYARGMPZSA-N 373.884 4.436 50 50 FIGA CSC1=C(C#N)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1 4889143 QVSBOYVMRPVRHK-QGZVFWFLSA-N 367.499 4.446 50 50 FIGA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(O)C(=O)CCl 257356674 JPEIXRKMTPPFGB-OHXCOFTBSA-N 364.913 4.057 50 50 FIGA CC(/C=C/c1ccccc1)=N\NC(=O)CCC(=O)Nc1cccc(Cl)c1 5516919 WUWRHPGCUSSWGF-FHVDOEOVSA-N 369.852 4.264 50 50 FIGA CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@@H](OO2)[C@@H]1CCCCCCC(=O)O 102178885 NTAYABHEVAQSJS-JQXWHSLNSA-N 354.487 4.244 50 50 FIGA in-vitro O=C(NN=C/C=C\c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1 252678043 CQKVIVCEZLEEOR-ZDHBETGVSA-N 374.488 4.307 50 50 FIGA CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1 723724 VTKWKPNHRXRTRX-UHFFFAOYSA-N 365.260 4.366 50 50 FIGA CCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O 36247105 ZIEWBZFSDBCAAK-KPKJPENVSA-N 367.386 4.373 50 50 FIGA Cc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1 2764070 YPPXRFBRLZCZCF-OAQYLSRUSA-N 373.431 4.439 50 50 FIGA CCOc1cc(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc(Cl)c1O 4755601 FUWLIICFEPQXCR-SDQBBNPISA-N 369.808 4.393 50 50 FIGA O=C(NC1CCCCC1)[C@@H](Br)C12CC3CC(CC(C3)C1)C2 3895399 CZTXXVGLRJOZDO-JKJYUFNASA-N 354.332 4.415 50 50 FIGA C/C(=N/NC(=O)COc1cccc(Cl)c1)c1ccc2ccccc2c1 5004008 ZDDXNVZHPVERLU-HMAPJEAMSA-N 352.821 4.412 50 50 FIGA C/C(=N/NC(=O)[C@@]1(C)CC1(Cl)Cl)c1cc(Cl)cc(Cl)c1O 17075831 IGRUHTCLGPGUFR-AYEIRRACSA-N 370.063 4.123 50 50 FIGA Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1Cl)C(C#N)=C(N)O2 632646 LEAGHODOBXATIE-SFHVURJKSA-N 362.820 4.052 50 50 FIGA CCCOc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1 2899565 FGGPGKOGQBMMGA-XDHOZWIPSA-N 361.239 4.002 50 50 FIGA O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=O)c1ccccc1Cl 1211888 WQHGRNOKCCEQSM-UHFFFAOYSA-N 364.832 4.011 50 50 FIGA CC(C)c1cc(C(=O)N/N=C/c2ccc(Br)s2)cs1 2749365 IRNBTUQZHLXTQQ-GIDUJCDVSA-N 357.298 4.459 50 50 FIGA C[C@@H](NC(=O)CCCC[C@@H]1CCSS1)c1nc2ccccc2n1C 136529366 WKWIVURMNPHYGU-ZIAGYGMSSA-N 363.552 4.465 50 50 FIGA O=C(N/N=C/c1cccnc1)c1sc2cc(Cl)ccc2c1Cl 993524 MQTXLDWSBBRZMO-UFWORHAWSA-N 350.230 4.367 50 50 FIGA COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc12 1103109 GXDXJHLRYPOABV-FQEVSTJZSA-N 374.440 4.299 50 50 FIGA C/C(=N/NC(=O)[C@@H](C)Sc1nc2ccccc2s1)c1ccc(O)cc1 13321846 YVPKLGMQLUWDSF-WXYNYTDUSA-N 371.487 4.023 50 50 FIGA CCCC1=C(C(=O)OCC)[C@@H](c2ccc3ccccc3c2)C(C#N)=C(N)O1 2485487 JJWRBFNGFLBUHW-IBGZPJMESA-N 362.429 4.265 50 50 FIGA C/C(=N\NC(=O)COc1ccc(Cl)cc1)c1ccc2ccccc2c1 4534549 VZWPLKAICOYUDL-HYARGMPZSA-N 352.821 4.412 50 50 FIGA CCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)s1 6710104 DNAUZENSCVJEJR-RQZCQDPDSA-N 361.517 4.163 50 50 FIGA CC1=C(C)C[C@@H]2[C@H](C1)C[C@@H]([n+]1ccccc1)[C@@H]2I 15635733 BYHALTHUNNBMHW-KLHDSHLOSA-N 354.255 4.085 50 50 FIGA C[C@@H](NC(=O)/C(C#N)=C\c1cc(Br)ccc1F)c1ccccc1 210678003 DJRYRWFWEUFFDB-CDCQXCROSA-N 373.225 4.373 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)[nH]n2)cc1 5296188 GDLGDKRSOKJDPY-UFFVCSGVSA-N 373.243 4.456 50 50 FIGA CCCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)NC(C)C 17075019 VHILAXKNZKMDKT-NTEUORMPSA-N 365.271 4.060 50 50 FIGA COc1cc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19760524 WXLSGQJYNRDTED-QGZVFWFLSA-N 372.852 4.182 50 50 FIGA COc1cc(/C=C(/C#N)c2ccc(F)cc2)cc(Cl)c1OCC(=O)O 16393311 UVHDJMQJCJIIND-MLPAPPSSSA-N 361.756 4.015 50 50 FIGA C[C@@]1(Sc2ccccc2)C[C@H]2CC(=O)[C@@H](C1)[C@H]2I 257358094 ROLMJTHNNJSMPY-WAZAZEMKSA-N 372.271 4.340 50 50 FIGA COc1ccc(/C=N/NC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1 1041503 GIMVLNOVKJIASQ-LPYMAVHISA-N 362.454 4.286 50 50 FIGA CC(C)(C)c1cc(/C=N/NC(=O)c2ccncc2)cc(C(C)(C)C)c1O 1093232 SVJQOTFIDQZDFN-YDZHTSKRSA-N 353.466 4.146 50 50 FIGA Cc1ccc2[nH]c(C(=O)N/N=C/c3ccccn3)c(-c3ccccc3)c2c1 1198809 ZYKMJRBLUNMCFF-ZVHZXABRSA-N 354.413 4.302 50 50 FIGA O=C(N/N=C/c1ccccc1Cl)c1cc(-c2ccccc2Cl)n[nH]1 6813660 IFLWOUJIPMPBEO-KEBDBYFISA-N 359.216 4.147 50 50 FIGA COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(Br)cc1O 4457925 GHMRUNOHAHJNNA-IZZDOVSWSA-N 370.206 4.104 50 50 FIGA O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc(-c2ccccc2)cc1 22016971 LHMFEECJXVXLEF-LPYMAVHISA-N 350.805 4.477 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)(C#N)[C@@]4(C)CC[C@H]32)C1 252441277 MUZZVNREAYPPFE-QXDZREBPSA-N 357.494 4.136 50 50 FIGA N#C/C(=C/c1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1 1410132 JYXAPSAPYCCFCR-LGMDPLHJSA-N 369.262 4.350 50 50 FIGA CC1=C(C#N)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19762396 XNWZCQJBDPIPAB-HTAPYJJXSA-N 356.425 4.277 50 50 FIGA COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)c(C)c1 15745730 HMYRWLBOURNUTA-ZROIWOOFSA-N 371.234 4.312 50 50 FIGA C/C(=N\NC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349901 SFYQWEXDMJQYIT-WBAGFFFWSA-N 373.541 4.259 50 50 FIGA CN(C)c1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1Br 16667840 QMBPFANUKOGVLQ-ZROIWOOFSA-N 372.222 4.487 50 50 FIGA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@](O)(C#N)[C@@]4(C)CC[C@@H]32)C1 118913602 MUZZVNREAYPPFE-QYLGYJGISA-N 357.494 4.136 50 50 FIGA Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1 4282992 LZKHTJWFOZNSTC-BUVRLJJBSA-N 372.424 4.287 50 50 FIGA Cc1cccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 752685 VQBVZTXGATVOTH-DYESRHJHSA-N 356.425 4.204 50 50 FIGA CC1CCC(=NNC(=O)COc2ccc(OCc3ccccc3)cc2)CC1 4372773 GSLLTAZDJDDEFG-UHFFFAOYSA-N 366.461 4.327 50 50 FIGA CCOc1ccc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1 4210195 GMYNKEMEHDRWQU-HZHRSRAPSA-N 361.445 4.257 50 50 FIGA CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCO 200711656 RXQUYFVEVTXLJL-UHFFFAOYSA-N 366.723 4.331 50 50 FIGA O=C(N/N=C/c1c2ccccc2cc2ccccc12)[C@@H](O)c1ccccc1 711167 NSKYXQIKQSACJE-NMWDDECMSA-N 354.409 4.177 50 50 FIGA C[C@H](/C=N/NC(=O)CSc1nc2ccccc2s1)c1ccccc1 4159108 JHFJVJDYSPQZRK-OTGIAGGSSA-N 355.488 4.294 50 50 FIGA CSc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1 12571725 ZBNYNBUSRJNFKS-DJKKODMXSA-N 369.273 4.244 50 50 FIGA Cc1cc(O[C@@H](C)C(=O)N/N=C/c2c[nH]c3ccccc23)ccc1Cl 2763884 JVJVDAJOGNNQCG-YSRRJJCPSA-N 355.825 4.047 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)n[nH]1)c1ccc(Cl)cc1 9043375 PXKRJHFWBUDQTJ-YBFXNURJSA-N 358.854 4.254 50 50 FIGA C=CCOc1ccc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1 4372650 RXIUYROVQCGJII-OEAKJJBVSA-N 366.461 4.212 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1c(Cl)cccc1Cl 632585 KXZWDOIFBYOODQ-CQSZACIVSA-N 363.244 4.444 50 50 FIGA CSc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)cc1 6720032 AOCCVYRSUHPQIB-MRXNPFEDSA-N 360.442 4.017 50 50 FIGA CN(C)c1ccc(/C=C(/C#N)c2ccc(C#N)cc2)cc1Br 16383014 SVNNGGUODDIASK-SXGWCWSVSA-N 352.235 4.451 50 50 FIGA C/C(=N\NC(=O)c1n[nH]c2c1C[C@H](C(C)(C)C)CC2)c1ccc(C)cc1 5353158 BPWUFGUEKPJPLB-CAUNFOBBSA-N 352.482 4.023 50 50 FIGA O=C(N/N=C/c1ccc(F)cc1)c1sccc1OCc1ccc(F)cc1 5769481 GCHBMPACGCRJRU-SSDVNMTOSA-N 372.396 4.369 50 50 FIGA FC(F)(F)C(CCI)(C(F)(F)F)C(F)(F)F 95698064 GKBGDCARGTVCJU-UHFFFAOYSA-N 373.984 4.485 50 50 FIGA CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccs1 102295269 MQIXBLHYZYYZEH-RCCKNPSSSA-N 365.543 4.235 50 50 FIGA COC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@@H]1c1cccc(Cl)c1 4751322 SZFWVDRHCZEGFL-KRWDZBQOSA-N 354.793 4.095 50 50 FIGA Cc1ccc(NCC(=O)N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)cc1 4982090 PSCDVXUKWLFLEI-FMCGGJTJSA-N 367.836 4.471 50 50 FIGA FC(F)(F)Oc1ccc(Br)c(OCCBr)c1 230553561 NLLMXDXFNAFRND-UHFFFAOYSA-N 363.955 4.121 50 50 FIGA C/C(=N/NC(=O)c1ccco1)c1cccc(NC(=O)c2ccc(C)s2)c1 5795647 MYYMBOWOGKBMAM-BKUYFWCQSA-N 367.430 4.056 50 50 FIGA C/C(=N/NC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 4989961 HNQOLWHUKJCSEJ-ZDLGFXPLSA-N 351.631 4.257 50 50 FIGA CC(C)(C)C(=O)/C(C#N)=C\c1c[nH]nc1-c1ccc(Br)cc1 17073888 OCQXTVHQLPFEPH-WQLSENKSSA-N 358.239 4.361 50 50 FIGA C[C@@H](Cl)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H](C)Cl)cc2)cc1 101260635 GXTYWQKYKJNVKA-VXGBXAGGSA-N 365.260 4.485 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccc(C(F)(F)F)c1 806447 QAZVWKFZGWPMAJ-OAHLLOKOSA-N 362.351 4.156 50 50 FIGA C/C(=N/NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2 1189820 QWJYPZFFRWOGHV-BKUYFWCQSA-N 371.278 4.482 50 50 FIGA C[C@@H]1NN=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C 100818434 RFLDIZIOMLTJTC-IBGZPJMESA-N 373.460 4.312 50 50 FIGA Cc1ccccc1OCC(=O)N/N=C/c1ccccc1OCc1ccccc1 4372728 RCCKDGWOBBDSBG-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc(CC(C)C)cc3)n[nH]2)cc1 1795467 FCFUGMDLFJZJAM-OEAKJJBVSA-N 360.461 4.348 50 50 FIGA C=CCOc1cccc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1 4210139 OPKZENXGDJTCAI-LFVJCYFKSA-N 373.456 4.423 50 50 FIGA C[C@H](Cl)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H](C)Cl)cc2)cc1 101260638 GXTYWQKYKJNVKA-RYUDHWBXSA-N 365.260 4.485 50 50 FIGA Cc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)C[C@@H](c1ccccc1)C2 752494 ZLZQFGFWIBJCHO-RDTXWAMCSA-N 362.454 4.265 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cccc(C(F)(F)F)c1 806445 QAZVWKFZGWPMAJ-HNNXBMFYSA-N 362.351 4.156 50 50 FIGA O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1ccc(O)cc1 1215572 FSWHDILRZOLZSS-HZHRSRAPSA-N 357.413 4.041 50 50 FIGA O=C(N/N=C/c1ccccc1)c1sccc1OCc1ccc(F)cc1 1403580 PNYKHKNJXGGTBA-CIAFOILYSA-N 354.406 4.230 50 50 FIGA COc1cccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1OC 1228929 PKIADWKSEGXCLC-IBGZPJMESA-N 358.397 4.075 50 50 FIGA COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(O)cc3)sc2c1 5676255 YSCRZGOYHPKWAU-DJKKODMXSA-N 360.822 4.033 50 50 FIGA C=C(C(=O)OC)[C@@H](C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1 169834707 WQUUHIORBXQAPF-FHLIZLRMSA-N 364.558 4.476 50 50 FIGA CCN(CC)c1ccc(/C=N/NC(=O)CNc2cccc3ccccc23)cc1 3202607 COYKTOQJNPDVDO-PCLIKHOPSA-N 374.488 4.248 50 50 FIGA CC(C)(C)c1n[nH]c2c1[C@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2 5018183 LFUUOKYEOYSMGS-NSHDSACASA-N 363.248 4.232 50 50 FIGA COc1ccc(CCC(=O)N/N=C(\C)c2ccc3ccccc3c2O)cc1 17074544 RLLDKMSUFUXMLW-HZHRSRAPSA-N 362.429 4.027 50 50 FIGA CCCCSC1=C(C#N)[C@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N1 17950903 SWIJGXLHDDNDAX-SFHVURJKSA-N 371.462 4.413 50 50 FIGA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(O)C#N)C1 1857524456 MUZZVNREAYPPFE-FAGWYDQESA-N 357.494 4.136 50 50 FIGA CCOc1ccc([C@@H]2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1 4734452 DPKNFUGYUNCRJD-LJQANCHMSA-N 372.453 4.224 50 50 FIGA aggregator CCc1cc(C(=O)NN=Cc2ccc3ccccc3n2)c2ccccc2n1 252679171 IYQRDSBWXPZODR-UHFFFAOYSA-N 354.413 4.109 50 50 FIGA Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Cl)c1)C(C#N)=C(N)O2 639220 GEQGUICFTZEXTA-GOSISDBHSA-N 362.820 4.052 50 50 FIGA CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C[C@@H](OO2)[C@@H]1C/C=C\CCCC(=O)O 306147387 YIBNHAJFJUQSRA-NHGAORRMSA-N 352.471 4.020 50 50 FIGA in-vitro Cc1cccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 752687 VQBVZTXGATVOTH-LAUBAEHRSA-N 356.425 4.204 50 50 FIGA COc1ccccc1C(=O)N/N=C/c1cccc(OCc2ccccc2)c1 694756 LYZQVFLFHHEHIZ-HZHRSRAPSA-N 360.413 4.038 50 50 FIGA N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 804873 UKRTZLZIFUAAIS-UHFFFAOYSA-N 364.364 4.076 50 50 FIGA O=C(N/N=C/c1ccccc1)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 6813846 KNAVEJWEVSTEPH-KEBDBYFISA-N 359.216 4.147 50 50 FIGA O=C(CCCC[C@H]1CCSS1)Nc1nnc([C@@H]2CCCO2)s1 830425997 YYVMTAIZNADIOB-QWRGUYRKSA-N 359.542 4.042 50 50 FIGA C/C(=N\NC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 5222174 SFYQWEXDMJQYIT-MAFSPFGCSA-N 373.541 4.259 50 50 FIGA CC(C)[C@@H]1C[C@@H](CBr)O[C@@]12O[C@@H](c1ccccc1)[C@@H](C)N2C 221699160 HGSSIETWJAFVCE-PLLDYVMSSA-N 368.315 4.188 50 50 FIGA CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2C=C[C@@H]3[C@H](CCO)[C@H](C=O)C[C@@H]3[C@H]2C1 257356788 KGFYSGMERZKIIO-UQEPQNNOSA-N 364.602 4.423 50 50 FIGA COc1ccc(C(=O)NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1 18122026 YYDOXULHDFHFCM-UHFFFAOYSA-N 368.477 4.309 50 50 FIGA CSC1=C(C#N)[C@H](c2ccco2)C(C(=O)Nc2ccccc2C)=C(C)N1 885496 JNLNJFKSIDTZGY-GOSISDBHSA-N 365.458 4.286 50 50 FIGA N#C/C(=C\c1cc2c(cc1Br)OCO2)c1nc2ccccc2[nH]1 4321998 RGNNNSKARWEHSD-VZUCSPMQSA-N 368.190 4.118 50 50 FIGA C/C(=N\NC(=O)C1[C@@H]2CCC=CCC[C@@H]12)c1ccc(Br)cc1 5221393 XXFRCUJHYHFFDP-GUHJQUSUSA-N 361.283 4.282 50 50 FIGA COc1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1C(=O)O 22064926 HYKBGJKPGYZWIZ-JYRVWZFOSA-N 358.191 4.220 50 50 FIGA Fc1c(F)c(F)c(P(c2ccccc2)c2ccccc2)c(F)c1F 95719251 KUTXTUCJQJPJBH-UHFFFAOYSA-N 352.242 4.140 50 50 FIGA in-vitro CC(=O)N(NC(=O)c1ccccc1)c1c(Cl)cc(Cl)cc1Cl 71770345 NYBDROWXIGUQAY-UHFFFAOYSA-N 357.624 4.345 50 50 FIGA O=C(N/N=C/c1ccc(Br)s1)c1ccc(-n2cccc2)cc1 2801231 SITXREUWNKXFHT-WOJGMQOQSA-N 374.263 4.065 50 50 FIGA COc1ccccc1/C=C(/C#N)c1ccc(I)cc1 5063705 ABPVVQJZPMQZHW-UVTDQMKNSA-N 361.182 4.364 50 50 FIGA Cc1c(-c2ccccc2)n[nH]c1C(=O)N/N=C/c1c(Cl)cccc1Cl 1774448 MACRBGCDIQOYIB-UFFVCSGVSA-N 373.243 4.456 50 50 FIGA O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccncc1 4302520 XBUXMXUSSSYABJ-YDZHTSKRSA-N 365.820 4.078 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 706121 DFLZIQUVHBAGSM-YWZLYKJASA-N 360.388 4.034 50 50 FIGA C=CCc1cc(/C=C(/C#N)c2nc3cc(OC)ccc3[nH]2)cc(OC)c1O 4754818 AMEQSLXFXKDORC-DHDCSXOGSA-N 361.401 4.078 50 50 FIGA C[C@H]1CCCC/C1=N/NC(=O)CNc1ccc(Cl)cc1Br 100390984 BJKUVKHEVMSSTN-XEVDPLJKSA-N 372.694 4.197 50 50 FIGA O=C(N/N=C/c1cccc(Cl)c1Cl)c1cc(-c2ccccc2)n[nH]1 5317558 CIBCEMIIAMZZSV-KEBDBYFISA-N 359.216 4.147 50 50 FIGA COc1ccc2c(Cl)c(C(=O)N/N=C/c3cccs3)sc2c1 682637 RDJXDDATHSKNPO-CAOOACKPSA-N 350.852 4.389 50 50 FIGA COC(=O)Nc1ccc2c(c1)N(C(=O)CCCl)c1ccccc1CC2 22340980 DPYFPVDOCCROID-UHFFFAOYSA-N 358.825 4.257 50 50 FIGA CCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 889283 HNFJMQYFNNDWGL-FOWTUZBSSA-N 361.376 4.148 50 50 FIGA C=CCOc1ccc(C(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1 4209488 LWUXGFBYAZTMDU-LPYMAVHISA-N 365.820 4.217 50 50 FIGA O=C(N/N=C/c1cccc(O)c1)c1cc(-c2ccccc2)nc2ccccc12 1197137 ZXAAJEPETUWGLI-BUVRLJJBSA-N 367.408 4.371 50 50 FIGA O=C(NNc1ccc(C(=O)O)cc1)Nc1cc(C(F)(F)F)ccc1Cl 3086024 ASSQQHXEIRFIOC-UHFFFAOYSA-N 373.718 4.206 50 50 FIGA CC/C(=N\NC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccc(OC(C)C)cc1 17073742 GYGZDYHPCXBYOF-ZGPWBKFBSA-N 357.281 4.288 50 50 FIGA O=C(N/N=C/c1ccccc1O)c1cc(-c2ccccc2)nc2ccccc12 1190180 FGEFBBGTFPZFKC-BUVRLJJBSA-N 367.408 4.371 50 50 FIGA O=C(N/N=C(/c1ccccc1)[C@H](O)c1ccccc1)c1cccc(Cl)c1 4957043 AZBKACDPABBQTC-LBMWUGKUSA-N 364.832 4.208 50 50 FIGA Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccc(O)cc3)cc2)cc1 4283381 PEWPZCOTJBUAPC-OEAKJJBVSA-N 360.413 4.044 50 50 FIGA COc1cc(CBr)c(Br)cc1Br 34319710 VIARZERTVLGFLY-UHFFFAOYSA-N 358.855 4.115 50 50 FIGA O=C(c1ccccc1)[C@@H]1[C@@H]2[C@H]3C[C@H](Cl)[C@@H](C3)[C@@H]2ON1c1ccccc1 245239820 DYGLKPUISJDAQN-GWRIXIQFSA-N 353.849 4.322 50 50 FIGA O=C(N/N=C/c1cccc2ccccc12)C(=O)Nc1cccc2ccccc12 2570732 WHVMFGZOBMOUKS-BUVRLJJBSA-N 367.408 4.082 50 50 FIGA COc1ccc(-c2cnn3c(Cl)c(CCCl)c(C)nc23)cc1OC 5881558 RMFUHHVOYLUUFW-UHFFFAOYSA-N 366.248 4.157 50 50 FIGA N#CC1=C(N)S[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(Cl)cc1 19874804 SRGMDLGXBVNOOH-GVDBMIGSSA-N 371.849 4.251 50 50 FIGA O=C(N/N=C/c1ccc(Br)cc1)c1cc2ccccc2cc1O 2755990 OESZBIXNYKTAGJ-RGVLZGJSSA-N 369.218 4.072 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(OCc2ccccc2)c1 705859 UOQZWXCHPGBXNJ-OAQYLSRUSA-N 372.424 4.080 50 50 FIGA C[C@]1(Sc2ccccc2)C[C@H]2CC(=O)[C@@H](C1)[C@H]2I 101081658 ROLMJTHNNJSMPY-DWZYQQQCSA-N 372.271 4.340 50 50 FIGA Cc1ccccc1NCC(=O)N/N=C\c1ccc(OCc2ccccc2)cc1 32603863 NBAWKPPCSWSJRN-MYYYXRDXSA-N 373.456 4.136 50 50 FIGA C/C(=N\NC(=O)C1[C@H]2CCC=CCC[C@H]12)c1ccc(Br)cc1 5221361 XXFRCUJHYHFFDP-DKHQEEFTSA-N 361.283 4.282 50 50 FIGA O=C(N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccccn1 1188072 GUSFQVFCTNBIGR-UFFVCSGVSA-N 360.200 4.412 50 50 FIGA CC(C)(C)[Si](C)(C)OCC1CCC(OC(=O)CC2OCCCO2)CC1 328596713 RZXWLGLRGOROOF-UHFFFAOYSA-N 372.578 4.263 50 50 FIGA C/C(=N\NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(O)cc1 55441034 HIBUMKDEODDKKQ-ALAMRGAJSA-N 370.452 4.239 50 50 FIGA O=C(N/N=C/c1c(Cl)cccc1Cl)c1cc(-c2ccccc2)n[nH]1 4994688 OTHMOWYYOUNXIH-KEBDBYFISA-N 359.216 4.147 50 50 FIGA CC/C(=N\NC(=O)c1cc(-c2ccccc2Cl)n[nH]1)c1ccccc1 5317632 SJKWQZGQEXEONZ-LTGZKZEYSA-N 352.825 4.274 50 50 FIGA CC(C)(C)OC(=O)N/N=C\c1cc(Cc2ccccc2Cl)ccc1O 32634433 RBUPJRALKIQOSG-MTJSOVHGSA-N 360.841 4.495 50 50 FIGA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](Br)[C@@]2(C)CCC[C@@H]12 257350408 XGMAZWOOBBLYBZ-QEZDCCQKSA-N 369.343 4.333 50 50 FIGA O=C(CCC(=O)OC(CCl)CCl)Nc1ccc(Cl)cc1Cl 2750700 NYSQGERPCZEIOZ-UHFFFAOYSA-N 373.063 4.102 50 50 FIGA N#C/C(=C\c1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1 5028065 NRTFOYUVAWVPJR-UUILKARUSA-N 373.162 4.150 50 50 FIGA C[C@H]1NN=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C 100818437 RFLDIZIOMLTJTC-LJQANCHMSA-N 373.460 4.312 50 50 FIGA CCO/C=N/C1=C(C#N)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)O1 2466129 OTXRXUZLUGWTIH-XNQWGTPPSA-N 350.418 4.244 50 50 FIGA CCCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C)cc1)C(C#N)=C(N)O2 4393865 AXRAPCYJTSXUOM-FQEVSTJZSA-N 370.456 4.351 50 50 FIGA N#C/C(=C/c1cccn1-c1cccc(C(=O)O)c1)c1nc2ccccc2[nH]1 4537617 VNBNMSFRDWKGTA-QINSGFPZSA-N 354.369 4.116 50 50 FIGA COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(F)cc3)sc2c1 5676253 ZXXDHYCFXOWVDR-AWQFTUOYSA-N 362.813 4.466 50 50 FIGA CC1=C(C#N)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19762391 XNWZCQJBDPIPAB-VGOFRKELSA-N 356.425 4.277 50 50 FIGA CCCc1nn(-c2ccccc2)c2c1[C@@H](c1cccs1)C(C#N)=C(N)O2 1303194 CWQXBFKCDZQJAO-QGZVFWFLSA-N 362.458 4.104 50 50 FIGA N#CC1=C(N)S[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(Cl)cc1 19874806 SRGMDLGXBVNOOH-IXDOHACOSA-N 371.849 4.251 50 50 FIGA Cc1ccsc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)C[C@@H](c1ccccc1)C2 752493 ZLZQFGFWIBJCHO-KDOFPFPSSA-N 362.454 4.265 50 50 FIGA CCCCCOC(=O)/C(C#N)=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 5061082 GGSKGOKSVIYWKJ-OWBHPGMISA-N 354.362 4.495 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 626054 KOZOLXHHPDTSAD-QRWLVFNGSA-N 360.388 4.034 50 50 FIGA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(O)C#N)C1 118935792 RTAURWUNGUYMPA-PVFHHWQTSA-N 359.510 4.215 50 50 FIGA O=C(COc1ccccc1Cl)N/N=C/c1cc2ccccc2nc1Cl 2521976 GIMIDZXARURINW-UFFVCSGVSA-N 374.227 4.071 50 50 FIGA O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O 141097654 NEADWTKOYDYIHL-UHFFFAOYSA-N 371.230 4.343 50 50 FIGA O=C(N/N=C/c1ccc(OCc2ccc(F)cc2)cc1)c1cccs1 1085085 KYJHSKDKFGBNDD-CIAFOILYSA-N 354.406 4.230 50 50 FIGA O=C(CCn1c2c(c3ccccc31)CCCC2)N/N=C/c1ccc(F)cc1 1469464 KMDRDUQXQVMFKD-BUVRLJJBSA-N 363.436 4.200 50 50 FIGA Cc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2cc3ccccc3cc2O)cc1 13322120 OLZDUHKFRGBAII-ZMOGYAJESA-N 370.412 4.008 50 50 FIGA Cc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2cc(Cl)ccc2Cl)cc1 13369850 WCBWBYOWTFONBA-LSHDLFTRSA-N 373.243 4.456 50 50 FIGA O=C(N/N=C/c1ccccn1)c1sc2cc(Cl)ccc2c1Cl 1187613 CXSVULLRPAUOHI-UFWORHAWSA-N 350.230 4.367 50 50 FIGA Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)cc1 4989737 JFUHBTZLKYHHSA-UUYOSTAYSA-N 368.820 4.438 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(C(F)(F)F)cc1 833860 LTSCOYSDXSZJGC-HNNXBMFYSA-N 362.351 4.156 50 50 FIGA C/C(=N/NC(=O)c1ccc(Cl)s1)c1cccc(NC(=O)C(C)C)c1 5613812 BUNCTUJGYVGTGT-JAIQZWGSSA-N 363.870 4.150 50 50 FIGA CCN1CCC(=NNC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 55075608 JRJNYUYQLCRGSV-UHFFFAOYSA-N 370.305 4.410 50 50 FIGA O=C(N/N=C/c1cc2ccccc2nc1Cl)c1ccc2ccccc2n1 4229718 KUPBAVDCWLXXRB-WSDLNYQXSA-N 360.804 4.200 50 50 FIGA O=C(N/N=C/c1ccc(OCCCF)cc1)c1ccc(Cl)cc1Cl 4060674 HLBOVPOURKLMED-SRZZPIQSSA-N 369.223 4.496 50 50 FIGA C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)s1 4751087 XCDMEPKFHNMXMC-FRKPEAEDSA-N 358.206 4.117 50 50 FIGA Cc1nn(C)c(NC(=O)NNc2ccccc2Cl)c1-c1ccccc1 1875303884 RBUUOQGWVIPHJM-UHFFFAOYSA-N 355.829 4.198 50 50 FIGA COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)cc1C 15745728 BXJIMDWQIOQJIQ-ZROIWOOFSA-N 371.234 4.312 50 50 FIGA O=C(NNC(=O)C1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1 793737 BKSYOVUEHXNAPM-UHFFFAOYSA-N 356.853 4.075 50 50 FIGA CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)Cc1nc(-c2ccccc2)cs1 229704537 SQHVSGNTMWYLPH-JDDWRULVSA-N 365.502 4.447 50 50 FIGA Cc1ccc([C@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)c(C)c1 1109548 UQXRBNUISHWNIR-NRFANRHFSA-N 370.456 4.003 50 50 FIGA O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc3ccccc3c2)n[nH]1 4312111 KTCRQENSDCARLN-YDZHTSKRSA-N 358.376 4.133 50 50 FIGA O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)cc1 944998 TWZHCXVBXGQJDD-GIJQJNRQSA-N 361.879 4.192 50 50 FIGA C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(Cl)s1 4948925 DRRDYNVCUSTLSR-LZYBPNLTSA-N 357.660 4.318 50 50 FIGA O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1Br 828410 JRUROFPUOPAUIQ-RGVLZGJSSA-N 369.218 4.072 50 50 FIGA CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1ccc(CC)cc1 1430768 SWWPURCONWXBBC-INIZCTEOSA-N 368.458 4.014 50 50 FIGA Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1 2505965 YPPXRFBRLZCZCF-NRFANRHFSA-N 373.431 4.439 50 50 FIGA BrCc1cc(CBr)cc(CBr)c1 3121805 GHITVUOBZBZMND-UHFFFAOYSA-N 356.883 4.371 50 50 FIGA in-vitro N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc(Cl)cc1 4723661 QDGQTXBPNSQZQV-OWBHPGMISA-N 355.825 4.469 50 50 FIGA CCc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 752596 IQGBGZLCYRIOFS-PGRDOPGGSA-N 370.452 4.457 50 50 FIGA C[C@H](C[Si](C)(C)CCl)C(=O)OC(=O)[C@H](C)C[Si](C)(C)CCl 195751784 UMFPMNINZJLSTJ-VXGBXAGGSA-N 371.453 4.301 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C(C)(C)C)cc3)[nH]n2)cc1 3903174 SNZUKFUGYYYDMH-OEAKJJBVSA-N 360.461 4.447 50 50 FIGA O=C(N/N=C/c1ccccc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1 5296880 QUSDQICMFSTWII-ZVHZXABRSA-N 366.424 4.092 50 50 FIGA OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1 202009162 HUSSQXMWKXPRRF-UHFFFAOYSA-N 363.225 4.131 50 50 FIGA Cc1cccc(Cn2cc(/C=C(\C#N)C(=O)NC3CC3)c3ccccc32)c1 17073475 QBJATLMVQILEDU-LDADJPATSA-N 355.441 4.184 50 50 FIGA Cc1ccccc1C(=O)N1CCc2cc(C(=O)[C@@H](C)Br)ccc21 219066903 IBXPAFHXOJQNJC-CYBMUJFWSA-N 372.262 4.164 50 50 FIGA CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1 102294928 XGYXFOSDAYAXDN-HAVVHWLPSA-N 359.514 4.174 50 50 FIGA CC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3cccs3)[nH]n2)cc1 9089419 KPPHEBNBIZPQSU-UDWIEESQSA-N 352.463 4.101 50 50 FIGA CC1(C)OB(c2cc(Cl)cc(Cl)c2CBr)OC1(C)C 307339050 SVCUBUBJCZGXKQ-UHFFFAOYSA-N 365.891 4.188 50 50 FIGA N#CC1=C(N)SC2(CCCCC2)C(C#N)(C#N)[C@@H]1c1ccccc1F 2049513539 XFNGMBIIRIUSGY-MRXNPFEDSA-N 352.438 4.086 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@](O)(C#N)[C@@]4(C)CC[C@@H]32)C1 253499720 MUZZVNREAYPPFE-BHXFFAOXSA-N 357.494 4.136 50 50 FIGA biogenic COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c(OC)c1 629306 HDDYCMPDTFLIKX-FQEVSTJZSA-N 358.397 4.075 50 50 FIGA N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)Nc1ccccc1 5044507 KWGHAWMKWPSLAV-FOWTUZBSSA-N 358.353 4.190 50 50 FIGA C=CCc1cccc(/C=N/NC(=O)c2cc3ccccc3cc2OC)c1O 1228702 MDZDTNYIRGXAPJ-OEAKJJBVSA-N 360.413 4.046 50 50 FIGA CC(=O)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1 4229675 GNRRNIOCEWPVSM-KEBDBYFISA-N 372.833 4.244 50 50 FIGA C/C(=N\NC(=O)c1n[nH]c2c1C[C@@H](C(C)(C)C)CC2)c1ccc(C)cc1 5353152 BPWUFGUEKPJPLB-SITPEIFSSA-N 352.482 4.023 50 50 FIGA COc1cc(C(=O)Cl)ccc1OCc1cccc(Br)c1 40451573 HLIASWXTGIRJTG-UHFFFAOYSA-N 355.615 4.416 50 50 FIGA C=CCn1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21 5943764 YIHFOZNIJMOWPG-XNTDXEJSSA-N 371.396 4.102 50 50 FIGA c1ccc([P+](CC2CCOCC2)(c2ccccc2)c2ccccc2)cc1 100285199 GYPGYPLZEGDFSV-UHFFFAOYSA-N 361.445 4.407 50 50 FIGA CCCCOc1ccc(/C=N/NC(=O)COc2ccccc2Cl)cc1 2584633 BNCWQOKQPJQOSY-FYJGNVAPSA-N 360.841 4.048 50 50 FIGA N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccc(Oc2ccccc2)c1 823019 NVPUAZTUCHEEGF-NRFANRHFSA-N 355.397 4.279 50 50 FIGA Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cc(Cl)ccc2O)cc1 4210332 RDGNGJCXENXTOQ-WSDLNYQXSA-N 367.836 4.217 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1)c1ccc(Cl)cc1 17016567 CIMPYDQHYRUCJQ-SRZZPIQSSA-N 356.788 4.023 50 50 FIGA CC(=O)c1ccc(N2CC[C@@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F 169794146 NVDAGQQCTAXALU-CQSZACIVSA-N 352.526 4.271 50 50 FIGA in-vitro CCOC(=O)/C(C)=C/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C 169807281 BFBROHWBXIYFHY-ISLYRVAYSA-N 368.549 4.030 50 50 FIGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC 823072 LFWQQQGBNHKOSG-FQEVSTJZSA-N 358.397 4.075 50 50 FIGA ClC(Cl)c1nc(-c2cccnc2)n2nc(-c3ccccc3)cc2n1 1857798668 VPCUROMFZRFPPJ-UHFFFAOYSA-N 356.216 4.330 50 50 FIGA C[N+]1(Cc2ccc(P(c3ccccc3)c3ccccc3)cc2)CCCC1 100007351 WTEFIGPBGLRRTQ-UHFFFAOYSA-N 360.461 4.185 50 50 FIGA in-vitro O=C(N/N=C/c1cccs1)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 867887 RKQYNPJEUZDFDZ-QGMBQPNBSA-N 365.245 4.209 50 50 FIGA O=C(NCc1cccnc1Oc1cccc(C(F)(F)F)c1)[C@@H](F)Cl 1875362150 SYJSGHGZTGJQHT-GFCCVEGCSA-N 362.710 4.043 50 50 FIGA CCCCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 2304554 VXPKTTQZNFSDDV-IBGZPJMESA-N 366.461 4.316 50 50 FIGA Cc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3O)nc3ccccc23)o1 6846594 IMTXXCFRYNLOJD-YDZHTSKRSA-N 371.396 4.273 50 50 FIGA CN(C)CCCN1C(c2ccccc2)=CC(=C(C#N)C#N)[C@@H]2CCCC[C@H]21 238950193 WYAQOAGKCYOUFC-RBBKRZOGSA-N 360.505 4.197 50 50 FIGA CC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc1 668571 GGZBHXWBYUNAGO-XYGWBWBKSA-N 371.440 4.466 50 50 FIGA CC(C)(C)[Si](C)(C)O[C@@H]1CCC=C2CC3(CC[C@]21CCO)OCCO3 169833511 QJVWHLVQCHFSCX-MJGOQNOKSA-N 368.590 4.393 50 50 FIGA COC(=O)[C@@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C(C)=O)[C@H]12 169833763 YKIFRDMKYMZAQA-YAFCLFEMSA-N 354.563 4.191 50 50 FIGA BrC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 95719223 FKDAUYUOARWXGL-UHFFFAOYSA-N 356.223 4.333 50 50 FIGA in-vitro N#CC1=C(N)SC2(CCCCC2)C(C#N)(C#N)[C@H]1c1ccccc1F 2049513538 XFNGMBIIRIUSGY-INIZCTEOSA-N 352.438 4.086 50 50 FIGA COc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCC4)cc3F)nc2c1 4739820 OYAVSRBPXMGWJC-GDNBJRDFSA-N 362.408 4.375 50 50 FIGA O=C(CCl)NC[C@H](c1ccccc1)C1CCN(Cc2ccccc2)CC1 1875384229 MOQRYEFBUSNRHH-OAQYLSRUSA-N 370.924 4.037 50 50 FIGA COC(=O)c1cc(C)sc1NC(=O)/C(C#N)=C/c1cccc(Cl)c1 6825569 PNARJUJHVJFZGP-KPKJPENVSA-N 360.822 4.042 50 50 FIGA N#CC1=C(NC(=O)c2ccccc2COc2ccc(F)cc2F)CCC1 6829313 QCGLXFBZVPCAOW-UHFFFAOYSA-N 354.356 4.235 50 50 FIGA O=C(N/N=C/c1ccccc1Cl)c1ccc(Cn2cc(Cl)cn2)cc1 667347 JJVPBOOYHBELLK-ZVBGSRNCSA-N 373.243 4.002 50 50 FIGA CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(O)cc3)ccc21 670255 YLEJAJAJEBXBEW-OEAKJJBVSA-N 357.413 4.284 50 50 FIGA COc1cccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)c1 4372562 OFLUDKRFCWGPCA-MXJLDLDKSA-N 374.440 4.280 50 50 FIGA Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2)cc1 4360556 RILFBPOADPYSRW-OEAKJJBVSA-N 360.413 4.044 50 50 FIGA CCc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3OC)[nH]n2)cc1 4746332 ZTZMSHSZOIRDFZ-QLBRXNFHSA-N 374.444 4.077 50 50 FIGA CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C[C@@H](OO2)[C@@H]1C/C=C/CCCC(=O)O 306147388 YIBNHAJFJUQSRA-QHIBNGJLSA-N 352.471 4.020 50 50 FIGA in-vitro CC(=O)C1=C(C)NC(SCc2ccccc2)=C(C#N)[C@H]1c1ccoc1 19759821 JVQMUEFVAXMDBD-LJQANCHMSA-N 350.443 4.498 50 50 FIGA Cc1cc(C)cc(NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)c1 2851242 QHTASNGILHDGPF-UHFFFAOYSA-N 355.507 4.232 50 50 FIGA COc1ccc2nc(-c3ccccc3)c(C(=O)CBr)cc2c1 3200739 VETVDVXMGJECCS-UHFFFAOYSA-N 356.219 4.488 50 50 FIGA O=C(NN=CC=Cc1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1 2049429568 CQKVIVCEZLEEOR-UHFFFAOYSA-N 374.488 4.307 50 50 FIGA CCCCOc1ccc(OCC(=O)N/N=C/C=C/c2ccccc2)cc1 4365960 CGNVYHUILCUMGB-AWFLEDEYSA-N 352.434 4.060 50 50 FIGA O=C(N/N=C/c1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)n[nH]1 5126059 YXHSLGCSOSVDGT-KEBDBYFISA-N 359.216 4.147 50 50 FIGA O=C(NNc1cc(F)c(F)c(F)c1)c1ccccc1Cc1ccccc1 175479361 XCEZMJYPEKXSFB-UHFFFAOYSA-N 356.347 4.452 50 50 FIGA CCCC1=C(C(=O)OCC)[C@H](c2cccc3ccccc23)C(C#N)=C(N)O1 706204 HHIZCAWXKADFDA-LJQANCHMSA-N 362.429 4.265 50 50 FIGA Cc1c(-c2ccccc2)n[nH]c1C(=O)N/N=C/c1cccc2ccccc12 1818788 YEKQGQQAFFJAIT-OEAKJJBVSA-N 354.413 4.302 50 50 FIGA CCCOc1ccc(/C=C(/C#N)c2nc(O)c3ccccc3n2)cc1OC 3946868 JCPPFJIMEQMMGD-PTNGSMBKSA-N 361.401 4.197 50 50 FIGA Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)cc1 5297050 YANFCWNJQSIYFA-OEAKJJBVSA-N 354.413 4.302 50 50 FIGA O=C(N/N=C/C(Cl)=C/c1ccccc1)c1cc(-c2ccccc2)n[nH]1 5354175 IEFOSZYHBDAZOC-ZCZOCWKKSA-N 350.809 4.072 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@](O)(C#N)[C@@]4(C)CC[C@H]32)C1 253501607 MUZZVNREAYPPFE-MVSFUWRLSA-N 357.494 4.136 50 50 FIGA O=C(Nc1ccc(Cl)cc1Cl)c1cc2ncc(CCCl)cn2n1 652344 KNFWJLQAYOTSHV-UHFFFAOYSA-N 369.639 4.070 50 50 FIGA CC(C)(C)[Si](C)(C)O[C@@H]1CCN(c2ccc(Br)cn2)C1 203920654 PFXWVVLMSIVKHE-CYBMUJFWSA-N 357.368 4.445 50 50 FIGA O=C(N/N=C/c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1Cl 1192765 PEGNDUKKPUTKFA-RGVLZGJSSA-N 353.765 4.165 50 50 FIGA CN(C)c1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1Br 12393018 UOYVTCGBVUXZJI-ZSOIEALJSA-N 372.222 4.487 50 50 FIGA O=C(N/N=C/c1ccc2c(c1)OCCO2)c1sc2ccccc2c1Cl 5904235 MPPCVAIAYYDVQX-KEBDBYFISA-N 372.833 4.090 50 50 FIGA O=C(N/N=C/c1c[nH]nc1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 6414023 DOQYPSDYLKEKKK-UFFVCSGVSA-N 359.216 4.147 50 50 FIGA C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/C=C/c1ccccc1 2839197 XFCUXSWAYQTTLL-CODZPLKJSA-N 373.250 4.032 50 50 FIGA COCCCOc1cc(C[C@@H](CBr)C(C)C)ccc1OC 38548618 ICJBMWOVLFPLFP-HNNXBMFYSA-N 359.304 4.320 50 50 FIGA in-vitro CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@@H](OO2)[C@@H]1C/C=C\CCCC(=O)O 102178896 YIBNHAJFJUQSRA-JZFBHDEDSA-N 352.471 4.020 50 50 FIGA in-vitro Cc1cccc(C(=O)NNc2nc3ccccc3nc2Cc2ccccc2)c1 1383690 VRXWIDTXSBLFQJ-UHFFFAOYSA-N 368.440 4.286 50 50 FIGA CSc1ccc(/C=N/NC(=O)CSc2ccc(Cl)cc2)cc1 2576162 VCFIBPJWRUAQNZ-VCHYOVAHSA-N 350.896 4.304 50 50 FIGA O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 1745421 HWTOLCZNMSJLMI-KEBDBYFISA-N 359.216 4.147 50 50 FIGA CC1=C(C)C[C@H]2[C@H](I)[C@H]([n+]3ccccc3)C[C@H]2C1 1225168 BYHALTHUNNBMHW-FPCVCCKLSA-N 354.255 4.085 50 50 FIGA C/C(=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccccc1O 4950328 OAUQGTRZAKZXMR-YZYPULCFSA-N 370.452 4.239 50 50 FIGA CCCCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 2304555 VXPKTTQZNFSDDV-LJQANCHMSA-N 366.461 4.316 50 50 FIGA Cc1cc(C)cc(NC(=S)NNC(=O)c2csc3c2CC[C@@H](C)C3)c1 6571467 MZOWUIZSBBDLTP-LLVKDONJSA-N 373.547 4.121 50 50 FIGA CCCCC[C@H](O)/C=C\[C@@H]1[C@H]2C[C@@H](OO2)[C@@H]1C/C=C\CCCC(=O)O 306147386 YIBNHAJFJUQSRA-GLYRVZIESA-N 352.471 4.020 50 50 FIGA in-vitro N#CC1=C(N)S[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(Cl)cc1 19874808 SRGMDLGXBVNOOH-YESZJQIVSA-N 371.849 4.251 50 50 FIGA Cc1ccccc1NCC(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2)o1 4981993 LAFOKRRBALJAPC-FMCGGJTJSA-N 367.836 4.471 50 50 FIGA Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc(Br)cc2)cc1 1967083 DZOQUROEMDVABD-MHWRWJLKSA-N 362.248 4.096 50 50 FIGA O=C(CCl)N1N=C(c2ccc3c(c2)CCCC3)C[C@@H]1c1ccccc1 45067891 AACHVGRAKULWNR-HXUWFJFHSA-N 352.865 4.482 50 50 FIGA COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1 1205751 JBCIJLXIWSNPNN-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA CC(C)(C)c1n[nH]c2c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2 6681869 XFNOEMNSCAHPLS-LBPRGKRZSA-N 363.248 4.232 50 50 FIGA COc1ccc2sc(NC(=O)/C(C#N)=C/c3ccc(Cl)o3)nc2c1 4543024 OCTVBLIVHDNDSR-RMKNXTFCSA-N 359.794 4.097 50 50 FIGA C[C@]12CC[C@H]3[C@@H](C[C@@H](Br)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 6067864 HAWQRBIGKRAICT-DQXCSHPPSA-N 365.311 4.461 50 50 FIGA in-vitro CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1 15934102 VIWLCBWZGFAGEW-UHFFFAOYSA-N 373.412 4.023 50 50 FIGA COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C 2511852 QCAWEPFNJXQPAN-UHFFFAOYSA-N 368.477 4.206 50 50 FIGA biogenic,in-vitro COc1ccc(/C=N\NC(=O)c2ccco2)cc1CSCc1ccco1 103251462 WKZZOVJTOFDUOT-JAIQZWGSSA-N 370.430 4.079 50 50 FIGA O=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccc(Cl)cc1 4611085 RZXMLGZNLZQHDQ-UHFFFAOYSA-N 365.241 4.283 50 50 FIGA C[C@@H](NC(=O)/C(C#N)=C\c1ccc(Br)cc1)c1ccccc1 207826992 GNRDWHKVQBCQSN-YYTPVVGHSA-N 355.235 4.233 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 706103 YWSZRAHHUHWDDC-JLTOFOAXSA-N 360.388 4.034 50 50 FIGA C[C@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(-c2ccccc2)cc1 752506 WRCMHJVFRXGJOL-QKKBWIMNSA-N 356.425 4.414 50 50 FIGA CC(C)[C@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1 100033253 OUQSAXROROGQEE-JOCHJYFZSA-N 373.436 4.246 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@](O)(C#N)[C@@]4(C)CC[C@H]32)C1 253499719 MUZZVNREAYPPFE-ALHBQKHBSA-N 357.494 4.136 50 50 FIGA biogenic Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 4859891 KAYIEUYYHCDPIP-ATVHPVEESA-N 372.380 4.499 50 50 FIGA CC1CCN(c2ccc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)o2)CC1 252484602 GAGIQSGLPGIRAE-NTCAYCPXSA-N 353.397 4.201 50 50 FIGA CCn1c2ccccc2c2cc([C@@H]3C(C#N)=C(N)Oc4[nH]nc(C)c43)ccc21 16162848 RWCNWFQCWFDSMT-HXUWFJFHSA-N 369.428 4.064 50 50 FIGA N#CC1=C(N)Oc2n[nH]c(-c3ccccc3F)c2[C@H]1c1ccc(Cl)cc1 664669 KUBGVZLGTGBKDK-HNNXBMFYSA-N 366.783 4.087 50 50 FIGA FC(F)(F)[C@@H](Br)[C@](Cl)(Br)C(F)(F)F 63148576 ZMYHDNKORPYGEM-NHYDCYSISA-N 358.301 4.205 50 50 FIGA biogenic,in-vitro O=C1CCCc2cc3c(cc21)OCc1cc([C@@H](O)CBr)ccc1-3 149975430 JQKKCRJDFAHNBB-SFHVURJKSA-N 373.246 4.193 50 50 FIGA CCOc1ccc(Cl)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2 644112 CLRHVGXUVBNAFT-KRWDZBQOSA-N 372.852 4.190 50 50 FIGA C[C@@H](NC(=O)CCCC[C@H]1CCSS1)c1nc2ccccc2n1C 136529413 WKWIVURMNPHYGU-KGLIPLIRSA-N 363.552 4.465 50 50 FIGA NC12C[C@@H]3C[C@@H](C1)CC(SSC14C[C@H]5C[C@H](CC(N)(C5)C1)C4)(C3)C2 169315697 JXMDKRQMCIHQKT-AJGJUJLFSA-N 364.624 4.468 50 50 FIGA COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc12 1103110 GXDXJHLRYPOABV-HXUWFJFHSA-N 374.440 4.299 50 50 FIGA C=CCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1 2898816 CKLPPDYMILOMND-LDADJPATSA-N 359.834 4.243 50 50 FIGA O=C(CNc1cccc(Cl)c1)N/N=C/c1ccc(Cl)c(Cl)c1 5944267 ZCBXVHWJKFYKQS-DNTJNYDQSA-N 356.640 4.209 50 50 FIGA CC(=O)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl 4210527 RNUUTACLYSNRSY-KEBDBYFISA-N 372.833 4.244 50 50 FIGA Brc1ccc(CN2CCSSCC2)c2ncccc12 2325883620 CPAJQNKGKXITCG-UHFFFAOYSA-N 355.326 4.194 50 50 FIGA O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cccc(Cl)c1 2521729 HFJPSOFDWIIFNP-UFWORHAWSA-N 357.624 4.176 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)n[nH]1)c1ccc(Cl)cc1 5296528 OFUCDDLXAJZLIB-FYJGNVAPSA-N 352.825 4.193 50 50 FIGA O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1ccccc1O 1214262 ILUQAJIMKXNNPY-HZHRSRAPSA-N 357.413 4.041 50 50 FIGA N#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1)c1nc2ccccc2[nH]1 4713334 ODZYDRYHXLUHFV-UKTHLTGXSA-N 371.352 4.291 50 50 FIGA C[C@H](C[Si](C)(C)CCl)C(=O)OC(=O)[C@@H](C)C[Si](C)(C)CCl 195751783 UMFPMNINZJLSTJ-TXEJJXNPSA-N 371.453 4.301 50 50 FIGA CCCCCCCCCC(=O)NCC(=O)N/N=C(C)/C=C/c1ccccc1 102294867 PUHHQBJGMXLUQR-VOJDMURQSA-N 371.525 4.449 50 50 FIGA O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccccc1 1231446 OYCPKYLHFTWEFI-XDHOZWIPSA-N 350.334 4.010 50 50 FIGA O=C(N/N=C/C=C/c1ccco1)c1cc(-c2ccc3ccccc3c2)n[nH]1 15973828 BZJYTIGGFLSTDM-JDMRMUDYSA-N 356.385 4.252 50 50 FIGA O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccncc1 2506019 IKBCTFGKJHNGDD-YDZHTSKRSA-N 365.820 4.078 50 50 FIGA C/C(=N\O)c1cc(C2CCCCC2)ccc1OC[C@H](O)CBr 5370726 NJZFQHQHZQWRFJ-IYSPOMMRSA-N 370.287 4.067 50 50 FIGA Cc1nc2ccccc2nc1CP(=O)(c1ccccc1)c1ccccc1 1430036 IZABZGJFCLHNTO-UHFFFAOYSA-N 358.381 4.452 50 50 FIGA CCCCCC(=O)N/N=C(/C)c1ccc(NC(=O)c2cccs2)cc1 5019684 FSSHTGWVHUDASU-STZFKDTASA-N 357.479 4.421 50 50 FIGA CCN(CC)c1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1 936798 BICQUCXHWZPEGD-XSFVSMFZSA-N 354.475 4.180 50 50 FIGA COc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1 4372898 OXUKTOFVXDPLRT-FLVDCRJSSA-N 374.440 4.280 50 50 FIGA COC1(OC)[C@H]2C=C[C@H]1C[C@]2(O)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)C1 169833611 UYUGETJHVHOJQN-DWRORGKVSA-N 366.574 4.023 50 50 FIGA Cc1cccc(C2(C(=O)NNc3nc(-c4ccccc4)no3)CCCC2)c1 732112022 ORRGUNPGXWUAHO-UHFFFAOYSA-N 362.433 4.000 50 50 FIGA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)[C@H]2c1cccnc1 1435777 KAZYFTWMQZVBLD-HXUWFJFHSA-N 370.456 4.022 50 50 FIGA O=C(N/N=C/c1ccsc1)c1cc(-c2ccccc2O)nc2ccccc12 6885965 IJYZESAQDPSJGR-WSDLNYQXSA-N 373.437 4.433 50 50 FIGA CN(C)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)cc1 15745763 GOEYGBVTJDGRBR-UVTDQMKNSA-N 370.250 4.061 50 50 FIGA N#C/C(=C\c1ccccc1Br)c1nc(O)c2ccccc2n1 3899752 DSMAAMJGRNPRML-FMIVXFBMSA-N 352.191 4.162 50 50 FIGA COc1cc(/C=C(\C#N)c2nc(O)c3ccccc3n2)ccc1OC(C)C 4370233 KWDRDJAJXPHDAO-XNTDXEJSSA-N 361.401 4.195 50 50 FIGA CCc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3Cl)n[nH]2)cc1 17027210 QWVUOTNFDLVUNA-CIAFOILYSA-N 352.825 4.056 50 50 FIGA O=C(N/N=C/c1ccc2ccccc2c1)c1cccc(Br)c1 832989 RTFUKVDDQQOPEM-UDWIEESQSA-N 353.219 4.366 50 50 FIGA C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)NN=C1CCC(C(C)(C)C)CC1 4366696 BUCGDPGSTMYUPM-KWCCSABGSA-N 361.442 4.071 50 50 FIGA O=C(N/N=C/c1ccco1)c1ccc(OCc2ccc(Cl)cc2)cc1 4360493 BUXYASWFANMBNQ-CIAFOILYSA-N 354.793 4.276 50 50 FIGA O=C(CCCCCCC(=O)NN=C1CCCCC1)NN=C1CCCCC1 5494806 OGCAFPLKXGAXRR-UHFFFAOYSA-N 362.518 4.200 50 50 FIGA CCn1c2ccccc2c2cc([C@H]3C(C#N)=C(N)Oc4[nH]nc(C)c43)ccc21 4082467 RWCNWFQCWFDSMT-FQEVSTJZSA-N 369.428 4.064 50 50 FIGA CC(=O)N/N=C(/C)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 5020856 ZTXCFFGYGHUQCY-FBHDLOMBSA-N 364.232 4.106 50 50 FIGA CSc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1 1243412 UZBKLQSJLMCMDI-VCHYOVAHSA-N 373.528 4.261 50 50 FIGA CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2C=C[C@H]3[C@@H](C[C@@H](C=O)[C@H]3CCO)[C@@H]2C1 257356786 KGFYSGMERZKIIO-GNKITCRMSA-N 364.602 4.423 50 50 FIGA CN(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2)cc1Br 2987366 YDQUKQRXAGBUJA-GXDHUFHOSA-N 370.250 4.061 50 50 FIGA Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(C#N)cc3)cc2)cc1 2325809450 NPDKFFIDUPMONP-MFKUBSTISA-N 369.424 4.210 50 50 FIGA COc1cc(/C=N/NC(=O)c2ccc(C)cc2)ccc1OCc1ccccc1 4372753 JEGWBWXTZYSLIZ-BUVRLJJBSA-N 374.440 4.347 50 50 FIGA COc1cc(/C=C(/C#N)c2cccc(C)c2)cc(Cl)c1OCC(=O)O 4853722 HHHARQQJHLPSPW-CHHVJCJISA-N 357.793 4.185 50 50 FIGA CCc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 5403073 RCTJRCSIIFCAAX-CIAFOILYSA-N 352.825 4.056 50 50 FIGA C/C(=N\NC(=O)OC(C)(C)C)c1cccc(NC(=O)c2ccc(C)o2)c1 17073767 MXAOBRIKQFVDKR-FYJGNVAPSA-N 357.410 4.089 50 50 FIGA O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1 1228600 IBPXPXTVPRMSKG-UHFFFAOYSA-N 350.805 4.082 50 50 FIGA Cc1ccc([C@@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)c(C)c1 1109549 UQXRBNUISHWNIR-OAQYLSRUSA-N 370.456 4.003 50 50 FIGA COc1ccc2[nH]c(/C(C#N)=C\c3ccc(Br)s3)nc2c1 5028327 WHNYRXZXMJVIAS-TWGQIWQCSA-N 360.236 4.460 50 50 FIGA Cc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc(F)cc3)C3=C2CCCC3=O)cc1 5330750 IZFILOSBKHPDRM-OAQYLSRUSA-N 373.431 4.439 50 50 FIGA CCc1ccc(NC(=O)/C(C#N)=C/c2c[nH]nc2-c2ccc(C)cc2)cc1 6564820 XTKLGLRBWSNSBF-LDADJPATSA-N 356.429 4.493 50 50 FIGA Cc1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1Cl 799746671 GXKKCMMSJFOWCM-UHFFFAOYSA-N 353.731 4.296 50 50 FIGA Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)C3CCCCC3)cc2)c1 2531377 KQUYEAISISVLAS-HZHRSRAPSA-N 364.445 4.245 50 50 FIGA N#C/C(=C/c1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1 212111440 PDBUOFOVTSQKBP-WQLSENKSSA-N 361.279 4.159 50 50 FIGA CCN(CC)c1ccc(/C=N/NC(=O)c2ccccc2Br)cc1 2903349 BFPGWRPFOUSJPQ-DEDYPNTBSA-N 374.282 4.059 50 50 FIGA OB(O)c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 201062116 YVBMFCFOASRILM-UHFFFAOYSA-N 363.225 4.131 50 50 FIGA CCc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)s3)n[nH]2)cc1 5444901 PGUFBZKBNAKMMW-VXLYETTFSA-N 358.854 4.118 50 50 FIGA CC(F)(F)c1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1 816569986 DDYPCZPVKBSXFC-UHFFFAOYSA-N 369.293 4.446 50 50 FIGA O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1c[nH]c2ccccc12 1197509 SXVQXHYMRGROAH-ZVBGSRNCSA-N 362.216 4.004 50 50 FIGA COc1ccc2nc(-c3ccccc3)cc(C(=O)CBr)c2c1 3200742 NQPDXMPWIRORCJ-UHFFFAOYSA-N 356.219 4.488 50 50 FIGA O=C(Nc1cc2c(cc1Sc1ccccc1)OCCO2)[C@@H](F)Cl 2325898722 WYIYYVHQCMOQDO-OAHLLOKOSA-N 353.802 4.082 50 50 FIGA Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)NC3CC3)c3ccccc32)cc1 17073476 VKVGKOFUJBRUMU-LDADJPATSA-N 355.441 4.184 50 50 FIGA CCOc1ccccc1/C=N/NC(=O)c1ccc(-n2c(C)ccc2C)cc1 4209627 DORWQMTXJSEHAX-HZHRSRAPSA-N 361.445 4.257 50 50 FIGA Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)s1 5126127 XCLSGXHSTKOWRI-CIAFOILYSA-N 360.442 4.364 50 50 FIGA CC(C)Oc1c(Br)cc(Br)cc1C=C(C#N)C#N 5481876 GBQLPOBOBVLBKH-UHFFFAOYSA-N 370.044 4.429 50 50 FIGA CC1(C)OB(c2cccc(N)c2CO[Si](C)(C)C(C)(C)C)OC1(C)C 169747159 RDPWWGOPOPTYHD-UHFFFAOYSA-N 363.383 4.090 50 50 FIGA COc1ccc2[nH]c(/C(C#N)=C\c3cc(Br)cs3)nc2c1 4739823 KIZXLDQZYADJDB-WTKPLQERSA-N 360.236 4.460 50 50 FIGA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CCl 34282268 JPEIXRKMTPPFGB-OBQKJFGGSA-N 364.913 4.057 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(O)C#N)C1 253499721 MUZZVNREAYPPFE-QQYXXPEKSA-N 357.494 4.136 50 50 FIGA biogenic O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1cccc(O)c1 1190339 QVTDTDDAZSHGRB-HZHRSRAPSA-N 357.413 4.041 50 50 FIGA COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccccc3OC)sc2c1 5676267 KJAFJJJZQXLYJZ-KEBDBYFISA-N 374.849 4.336 50 50 FIGA Cc1ccc2cc(/C=N/NC(=O)COc3ccccc3C)c(Cl)nc2c1 5795830 GSMAHPOJKAJIAC-SSDVNMTOSA-N 367.836 4.034 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccccc1C(F)(F)F 2765443 FWOCSUIYRBGOTM-OAHLLOKOSA-N 362.351 4.156 50 50 FIGA CCOc1ccc(Cl)cc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2 644114 CLRHVGXUVBNAFT-QGZVFWFLSA-N 372.852 4.190 50 50 FIGA Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 4258755 RXHWQHWNQNEFJB-FYJGNVAPSA-N 364.426 4.040 50 50 FIGA C/C(=N\NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1)c1ccccc1 5033680 YRJKOLIXDMRRCI-OEAKJJBVSA-N 362.477 4.032 50 50 FIGA CCCOc1ccc(/C(CC)=N/NC(=O)[C@@]2(C)CC2(Cl)Cl)cc1 17073744 FONNOKVSIHTJJW-ZGPWBKFBSA-N 357.281 4.290 50 50 FIGA O=C(NC1CCCCC1)[C@H](Br)C12CC3CC(CC(C3)C1)C2 3895397 CZTXXVGLRJOZDO-IEKYFPHUSA-N 354.332 4.415 50 50 FIGA CCOC(=O)Cn1cc(/C=C(\C#N)c2cccc(C#N)c2)c2ccccc21 4811177 FPHGFYGPUJCRHO-WOJGMQOQSA-N 355.397 4.140 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2cccc3ccccc23)n[nH]1)c1ccccc1O 13646930 XYLWSGVBVVIDCV-OEAKJJBVSA-N 370.412 4.090 50 50 FIGA COc1ccc(OC)c(NC(=O)/C(C#N)=C/c2c(C)[nH]c3ccccc23)c1 17074393 HVRCWDLURPTIBO-GXDHUFHOSA-N 361.401 4.039 50 50 FIGA Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccccc3C(=O)O)o2)c1 4723653 HOIWBXRMGYNPQK-QINSGFPZSA-N 372.380 4.499 50 50 FIGA C/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c3c(cccc13)CC2 4946859 ULCGEKRFJLTWCQ-XKZIYDEJSA-N 359.385 4.001 50 50 FIGA O=C(c1ccccc1)[C@@H]1[C@H]2[C@H](ON1c1ccccc1)[C@@H]1C[C@@H]2C[C@@H]1Cl 245239823 DYGLKPUISJDAQN-MGLXJDSRSA-N 353.849 4.322 50 50 FIGA CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1 4359268 CZMXSJXKNOLWMA-DEDYPNTBSA-N 374.282 4.059 50 50 FIGA N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1cccc(Oc2ccccc2)c1 823020 NVPUAZTUCHEEGF-OAQYLSRUSA-N 355.397 4.279 50 50 FIGA N#Cc1ccc(NNC(=O)c2cc(Cl)ccc2F)c(C(F)(F)F)c1 799746495 AQFBVJWSQLWWTP-UHFFFAOYSA-N 357.694 4.126 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 643760 LIISWOMGXUONAA-GOSISDBHSA-N 366.804 4.415 50 50 FIGA COc1ccc(SSc2ccc(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 3145135 GDPGXDPBJUYOJU-UHFFFAOYSA-N 368.392 4.320 50 50 FIGA Cc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)c(C)n1-c1ccc(O)cc1 15723613 NJPWUZRDXOLLCP-MOSHPQCFSA-N 371.440 4.023 50 50 FIGA O=C1C(Cl)=C(Cl)C(Cl)(Cl)[C@H](Cl)[C@]1(Cl)CCl 101021276 JKNVSBIZKPTEJS-RITPCOANSA-N 351.271 4.256 50 50 FIGA CC(C)CCOc1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1 12382234 UGNYWCFTQNQORW-GHRIWEEISA-N 359.429 4.412 50 50 FIGA COc1ccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)cc1 1050708 TYUWZLUQORFKJR-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA CSC1=C(C#N)[C@@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2)=C(C)N1 1229613 ULUDSXNDAPJJRK-SFHVURJKSA-N 365.458 4.286 50 50 FIGA CC(C)(CCl)C(=O)Nc1ccc(Br)cc1Br 2569414 UHHNNIGEEAYUQJ-UHFFFAOYSA-N 369.484 4.415 50 50 FIGA CCOc1ccccc1C(=O)N/N=C/c1cc2ccccc2nc1Cl 4209575 SMRSEFZPSOPLOM-CIAFOILYSA-N 353.809 4.051 50 50 FIGA Cc1ccc(-n2nnc(C(=O)Nc3ccc(SC#N)cc3)c2C)cc1C 8021925 ZSIRWXZJCGMCNP-UHFFFAOYSA-N 363.446 4.018 50 50 FIGA N#C/C(=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1 13124721 YSDQOZUSMVZHIZ-PTNGSMBKSA-N 359.389 4.135 50 50 FIGA Cc1ccc2[nH]c(C(=O)N/N=C/c3ccncc3)c(-c3ccccc3)c2c1 5061301 ZXVJHNHKWQMEPH-ZVHZXABRSA-N 354.413 4.302 50 50 FIGA O=C(N/N=C/c1ccc(OCCCF)cc1)c1ccc(C(F)(F)F)cc1 4092171 ACGUBTFFNUBHKQ-FSJBWODESA-N 368.330 4.208 50 50 FIGA C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 4947943 KYWNYNXVKQCFNJ-PXLXIMEGSA-N 359.385 4.416 50 50 FIGA C[C@H](Nc1cccc(Cl)c1)C(=O)N/N=C/c1ccc2ccccc2c1 1080345 SWMQVMUIIZZUDJ-KOUDTOEKSA-N 351.837 4.444 50 50 FIGA N#C/C(=C/c1ccccc1)C(=O)N/C=N/OCc1c(Cl)cccc1Cl 3041079 GOWHRHNCJKJURF-ZROIWOOFSA-N 374.227 4.177 50 50 FIGA Cc1cc(OC(C)(C)C(=O)N/N=C/c2c[nH]c3ccccc23)ccc1Cl 17075821 MIXDUMZYHZKBNM-FSJBWODESA-N 369.852 4.437 50 50 FIGA Cc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)c1 2529705 WJKHRLCFANADJX-BUVRLJJBSA-N 372.424 4.287 50 50 FIGA C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1 1102145 ICSFXAOGACJCTF-RGVLZGJSSA-N 359.451 4.068 50 50 FIGA C[C@H](NC(=O)/C(C#N)=C\c1ccc(F)c(Br)c1)c1ccccc1 210991313 MPLQGKGHTOPAJO-ZENNRRHLSA-N 373.225 4.373 50 50 FIGA C=CCOc1ccccc1/C=N/NC(=O)COc1ccc(CCCC)cc1 3050697 GYEGPSUBCPHDRC-XQNSMLJCSA-N 366.461 4.123 50 50 FIGA Cc1c(/C=N/NC(=O)Cc2cccc3ccccc23)c2ccccc2n1C 1228210 NTMYLBUPEAHRTN-BUVRLJJBSA-N 355.441 4.333 50 50 FIGA Cc1cccc(OCC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)c1 4335843 GMYWYULOQIZPPO-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA C[C@@H]1CCCC/C1=N/NC(=O)CNc1ccc(Cl)cc1Br 100390981 BJKUVKHEVMSSTN-ICHPLGEASA-N 372.694 4.197 50 50 FIGA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](Br)[C@]2(C)CCC[C@H]12 257350407 XGMAZWOOBBLYBZ-BCIHMEDMSA-N 369.343 4.333 50 50 FIGA O=C(CCl)N[C@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1 1875384514 RJOLALCPLISWGP-CQSZACIVSA-N 363.166 4.198 50 50 FIGA Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)C2CCCCC2)cc1 2391623 FBHLHESLHVOXCU-HZHRSRAPSA-N 364.445 4.245 50 50 FIGA C/C(=N/NC(=O)c1cccc(Br)c1)c1ccccc1Cl 4946890 NZNXOTAZRDBODJ-ZDLGFXPLSA-N 351.631 4.257 50 50 FIGA C[C@@H](C[Si](C)(C)CCl)C(=O)OC(=O)[C@@H](C)C[Si](C)(C)CCl 195751782 UMFPMNINZJLSTJ-RYUDHWBXSA-N 371.453 4.301 50 50 FIGA CCCC1=C(C(=O)OCC)[C@@H](c2cccc3ccccc23)C(C#N)=C(N)O1 706203 HHIZCAWXKADFDA-IBGZPJMESA-N 362.429 4.265 50 50 FIGA COC(=O)C[C@@H]1C[Si](C)(C)O[C@H]2[C@@H]1[C@H](OCc1ccccc1)C2(C)C 169836813 AXVZJNYWAJSJBM-BVBHFADKSA-N 362.542 4.011 50 50 FIGA COc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 636916 MJJTWCDOCHDQAY-SFHVURJKSA-N 356.853 4.476 50 50 FIGA CC(=O)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1 4209318 XWFUYRQOMLDFEE-KEBDBYFISA-N 372.833 4.244 50 50 FIGA CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(Cl)cc2)cc1 2901846 GVNSZHFLDNQBOB-FYJGNVAPSA-N 360.841 4.048 50 50 FIGA CCCCCCCC(=O)N/N=C/c1ccc(I)cc1 2753419 RGAVYABTXMULHI-SFQUDFHCSA-N 372.250 4.102 50 50 FIGA Cc1ccc(S(=O)(=O)OC[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1 169900092 RMSGBSHWVCGDTD-HNNXBMFYSA-N 358.576 4.358 50 50 FIGA CCOc1ccc(NC(=O)/C(C#N)=C/C2=Cc3ccccc3O[C@@H]2C)cc1 1467653 FTWOHCPLHFTOQX-COYFKBPASA-N 360.413 4.338 50 50 FIGA O=C(N/N=C/c1ccncc1)c1ccc(OCc2ccc(Cl)cc2)cc1 4360546 FUZJGTPZKHFFNL-YDZHTSKRSA-N 365.820 4.078 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)c1ccco1 5402549 WKIUEKDUTZXKEI-DJKKODMXSA-N 363.204 4.131 50 50 FIGA C/C(=N\NC(=O)CCC(=O)Nc1cccc2ccccc12)c1ccc(C)cc1 5698372 CHWDQWIHVLUAFY-KOEQRZSOSA-N 373.456 4.407 50 50 FIGA O=C(NN(c1ccccc1)c1ccccc1)c1cc2ccccc2oc1=O 4810110 LLIXURBMNASTLD-UHFFFAOYSA-N 356.381 4.276 50 50 FIGA CCOc1ccc(NC(=O)/C(C#N)=C/C2=Cc3ccccc3O[C@H]2C)cc1 1467651 FTWOHCPLHFTOQX-VUODPORTSA-N 360.413 4.338 50 50 FIGA COc1ccc2[nH]c(/C(C#N)=C\c3cc(C)n(-c4ccccn4)c3C)nc2c1 4754974 LFNFYCYTCJTGGG-BOPFTXTBSA-N 369.428 4.438 50 50 FIGA N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c2[C@H]1c1ccccc1F 5491337 GLBPEHNLDPSLFW-HNNXBMFYSA-N 366.783 4.087 50 50 FIGA O=C(N/N=C\c1cccc(Br)c1)c1ccccc1-n1cccc1 29763955 UZACUIRIYIXKGF-MOSHPQCFSA-N 368.234 4.004 50 50 FIGA CC(C)COc1cnc(SSc2ncc(OCC(C)C)cn2)nc1 4529659 ANNOMCCCIBQOPO-UHFFFAOYSA-N 366.512 4.136 50 50 FIGA CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(C)cc1 102294510 NNINDEFITQCTEM-JJIBRWJFSA-N 373.541 4.482 50 50 FIGA C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)c1ccccc1 169877426 LINXHFKHZLOLEI-UHFFFAOYSA-N 372.762 4.387 50 50 FIGA in-vitro C/C(CC(=O)Nc1ccccc1)=N\NC(=O)c1ccc(Cl)c(Cl)c1 100090333 YVHXVVCNNUWKJJ-SRZZPIQSSA-N 364.232 4.128 50 50 FIGA CC(C)(C)[Si](C)(C)OCc1csc(I)n1 169984050 VSGUNQSEXUIIEI-UHFFFAOYSA-N 355.317 4.270 50 50 FIGA COc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1Cl 1215387 OYBODFGFYXCYBZ-LPYMAVHISA-N 352.821 4.195 50 50 FIGA C/C(=N/NC(=O)[C@H](C)Sc1nc2ccccc2s1)c1ccc(O)cc1 13321848 YVPKLGMQLUWDSF-OEKFUPINSA-N 371.487 4.023 50 50 FIGA C/C(=N\NC(=O)c1ccc2[nH]cnc2c1)c1ccc(-c2ccccc2)cc1 36229405 HERRKABNSGMMDJ-MFKUBSTISA-N 354.413 4.384 50 50 FIGA CC(=O)C1=C(C)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1ccoc1 19759818 JVQMUEFVAXMDBD-IBGZPJMESA-N 350.443 4.498 50 50 FIGA CN(C)/C=N/c1nnc(/C(C#N)=C/c2ccc(Cl)cc2Cl)s1 100913284 LPTWASLJZFPQQP-HYCIUCSZSA-N 352.250 4.130 50 50 FIGA CN(C)P1(=O)N(c2ccccc2)P(=O)(N(C)C)N1c1ccccc1 97950563 UISUVMMTMHEGGZ-UHFFFAOYSA-N 364.326 4.353 50 50 FIGA C/C(=N\NC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349899 SFYQWEXDMJQYIT-IAMJLLJZSA-N 373.541 4.259 50 50 FIGA CCCCCCCCCC(=O)NCC(=O)N/N=C/C(C)=C\c1ccccc1 102316163 LDMNCVWQVYGTNB-KORBYOJDSA-N 371.525 4.449 50 50 FIGA CC(C)(C)OC(=O)N1C(=O)OC(=O)C[C@H]1c1ccc(C(F)(F)F)cc1 32098810 GTJHNHAOCHVEEG-NSHDSACASA-N 359.300 4.051 50 50 FIGA in-vitro FC(F)(F)c1ccc(I)cc1CBr 238571821 YQXCBZJKBGFVGB-UHFFFAOYSA-N 364.930 4.205 50 50 FIGA CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(Cl)cc1Cl 752401 USOYXEZRLMPDKK-AWEZNQCLSA-N 367.232 4.028 50 50 FIGA C=CCOc1c(Br)cc(C=C(C#N)C#N)cc1Br 139641086 SJCUWHZATCBHII-UHFFFAOYSA-N 368.028 4.207 50 50 FIGA C[C@@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cccc2cccnc12 1208078 OBZNXGHJPOXLNM-FYHAJLKWSA-N 369.424 4.306 50 50 FIGA O=C(N/N=C(/C=C/c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 2832119 JHBSQSTVSNXDFL-WJAXQYRFSA-N 371.396 4.442 50 50 FIGA CC(C)Cc1ccc([C@@H](C)C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 2831276 FRTJKTZDPVCLND-HAFIMRKLSA-N 351.494 4.205 50 50 FIGA O=C(N/N=C/c1ccsc1)c1cc(-c2ccncc2)nc2ccccc12 654071 ADKQJBFTTDCCNN-WSDLNYQXSA-N 358.426 4.122 50 50 FIGA O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1O 13322126 GMIMXCIPHLXQBD-FOKLQQMPSA-N 358.319 4.328 50 50 FIGA O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=O)c1ccc(Cl)cc1 1212926 KTAPNFZMWRJEHQ-UHFFFAOYSA-N 364.832 4.011 50 50 FIGA COc1cc(N2CCCCC2)ccc1/C=C(/C#N)c1ccc(C(=O)O)cc1 4810096 DRLCCGLEEDXOEX-UYRXBGFRSA-N 362.429 4.448 50 50 FIGA Cc1cc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)ccc1Cl 799747102 XHHQDAKTCIGHLN-UHFFFAOYSA-N 353.731 4.296 50 50 FIGA COc1cccc(/C=N/NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)c1 1021507 PUEHBGRDVVNLPJ-ALAMRGAJSA-N 370.452 4.152 50 50 FIGA C[C@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(-c2ccccc2)cc1 752508 WRCMHJVFRXGJOL-LHSJRXKWSA-N 356.425 4.414 50 50 FIGA CCCCOc1cnc(SSc2ncc(OCCCC)cn2)nc1 4529660 IBWCUVXVZQXSID-UHFFFAOYSA-N 366.512 4.424 50 50 FIGA CCCc1cc(C(=O)N/N=C(\C)c2ccc(Cl)c([N+](=O)[O-])c2)cs1 17075161 GOPKYNUKCGIDPB-VCHYOVAHSA-N 365.842 4.416 50 50 FIGA COc1ccc(OC)c(/C=N/NC(=O)c2sc3ccccc3c2Cl)c1 2765740 RXHRTKPLXOQCGV-KEBDBYFISA-N 374.849 4.336 50 50 FIGA O=C(COc1cccc(Cl)c1Cl)N/N=C/c1c[nH]c2ccccc12 4326661 DRNOPXUWLXJWEF-ZVBGSRNCSA-N 362.216 4.004 50 50 FIGA C=CCOc1ccc(Br)cc1/C=N/NC(=O)C1CCCCC1 2521958 AQAUOTGSSCOEMH-XDHOZWIPSA-N 365.271 4.044 50 50 FIGA CCOc1cc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)ccc1O 710984 ULSQNFQQTUTNGK-LFVJCYFKSA-N 374.440 4.073 50 50 FIGA CCN(CC)P(=O)(NC(=O)Nc1ccc(Cl)cc1)N(CC)CC 100987554 UZGJHVGXYTZNMT-UHFFFAOYSA-N 360.826 4.253 50 50 FIGA C/C(=N\NC(=O)c1ccc2ccccc2n1)c1cccc(Br)c1 22205976 VXWTXRXITXIWQH-CIAFOILYSA-N 368.234 4.151 50 50 FIGA CC(C)(C)C[C@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccc(Cl)cc3)c2C1 5295938 MFBIIABWYSTUQW-OFJBCHTGSA-N 372.900 4.368 50 50 FIGA CCc1cc(C(=O)N/N=C(\C)c2ccc(N3CCCCC3)cc2)cs1 17073520 WINVJTHHXGCCGN-RCCKNPSSSA-N 355.507 4.455 50 50 FIGA COc1ccccc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1 100660700 NPFAIMQVYGUBJR-UHFFFAOYSA-N 369.424 4.315 50 50 FIGA CC(C)[C@@H]1C[C@H](CBr)O[C@]12O[C@@H](c1ccccc1)[C@@H](C)N2C 252452835 HGSSIETWJAFVCE-LHKMKVQPSA-N 368.315 4.188 50 50 FIGA FC(F)(F)[C@@H](Br)[C@@](Cl)(Br)C(F)(F)F 63148573 ZMYHDNKORPYGEM-LWMBPPNESA-N 358.301 4.205 50 50 FIGA biogenic,in-vitro CCOc1ccccc1/C=N/NC(=O)COc1cc(C(C)C)ccc1C 1233624 XTBLCBOFZYMUEE-LPYMAVHISA-N 354.450 4.046 50 50 FIGA Cc1ccc(-c2n[nH]c3c2[C@@H](CCc2ccccc2)C(C#N)=C(N)O3)cc1 1109650 FQUBKKVEENUBPO-KRWDZBQOSA-N 356.429 4.188 50 50 FIGA O=C(N/N=C/c1ccc(O)c(Br)c1)c1cccc2ccccc12 1215958 SYBDYYDIJHHBRE-RGVLZGJSSA-N 369.218 4.072 50 50 FIGA F[C@H](Cl)C(F)(F)Oc1ccccc1Nc1nc(Cl)nc(Cl)n1 1226892 VOPXUXFNEQEFEG-ZETCQYMHSA-N 373.549 4.428 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2cccs2)n[nH]1)c1ccc2ccccc2c1 945880 MVTBHIFETZLZNL-FYJGNVAPSA-N 360.442 4.445 50 50 FIGA Cc1ccc(OCC(=O)N/N=C/c2cc3ccc(C)cc3nc2Cl)cc1 5794517 WPRKKBPQLSBWEB-SSDVNMTOSA-N 367.836 4.034 50 50 FIGA CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cl 2559988 OJVUGYYHLWTNDI-SFHVURJKSA-N 357.837 4.315 50 50 FIGA in-vitro CCc1ccc(-c2cc(C(=O)N/N=C/C(C)=C/c3ccccc3)[nH]n2)cc1 5126188 YUVLEDBHCTYIGN-DUQVRIEISA-N 358.445 4.458 50 50 FIGA CC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)[nH]n2)cc1 9329686 UQPLQUCVKYIMOE-YDZHTSKRSA-N 364.424 4.178 50 50 FIGA CSc1cc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)ccc1F 799752411 JMAHRGULVWMIKE-UHFFFAOYSA-N 369.343 4.195 50 50 FIGA FC(F)(F)[C@H](Br)[C@@](Cl)(Br)C(F)(F)F 63148575 ZMYHDNKORPYGEM-NCGGTJAESA-N 358.301 4.205 50 50 FIGA biogenic,in-vitro CCCCC[C@@H](O)/C=C/[C@H]1[C@@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O 100014021 YIBNHAJFJUQSRA-RJSCSFJYSA-N 352.471 4.020 50 50 FIGA in-vitro CC1=C(C#N)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 100078205 XNWZCQJBDPIPAB-VGSWGCGISA-N 356.425 4.277 50 50 FIGA CCCCOc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 2190109 YFJUDGGKFCIXIC-QQHUYRGFSA-N 374.868 4.437 50 50 FIGA N#C/C(=C\c1cccn1Cc1cnc(Cl)s1)C(=O)c1ccccc1 5899499 DMEBEBZKVINFJK-NTEUORMPSA-N 353.834 4.436 50 50 FIGA O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2)nc2ccccc12 1476753 UCLNUHZKVFDGDI-BUVRLJJBSA-N 352.397 4.061 50 50 FIGA O=S(=O)(c1ccc(Br)cc1)c1ccc(N=C=S)cc1 2532477 WYRKRGMGRRZEDP-UHFFFAOYSA-N 354.250 4.016 50 50 FIGA COc1ccc(/C=C(\C#N)C(=O)N(c2ccccn2)[C@@H](C)c2ccco2)cc1 3179058 WWXXLNQFNVKKPW-KXGFGANYSA-N 373.412 4.385 50 50 FIGA Cc1cccc(/C(C#N)=C\c2cc(Br)ccc2OCC(=O)O)c1 4868348 OYMVPBXOWSRCQI-NVNXTCNLSA-N 372.218 4.285 50 50 FIGA Cc1ccc(C)c(NC(=S)NNC(=O)c2csc3c2CC[C@H](C)C3)c1 8579203 JOMXVHAQPUVBCQ-LBPRGKRZSA-N 373.547 4.121 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccnc1 4531201 CVTKKHAMJSDSRR-WGOQTCKBSA-N 366.424 4.451 50 50 FIGA COc1cc(OC)c(OC)cc1/C=C(\C#N)c1nc2ccccc2s1 4725611 MFRSRUHGTIEERA-MDWZMJQESA-N 352.415 4.386 50 50 FIGA COc1ccccc1-c1cc(C(=O)N/N=C/c2cccc3ccccc23)[nH]n1 5126071 YDBJTLAXNCMDAP-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA COc1ccc(/C=C(\C#N)C(=O)N(c2ccccn2)[C@H](C)c2ccco2)cc1 3179065 WWXXLNQFNVKKPW-WDMNMGCXSA-N 373.412 4.385 50 50 FIGA COC(=O)c1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 5526431 HHCSSWRDDOVMTC-KEBDBYFISA-N 372.833 4.105 50 50 FIGA COCCOCCCCCCCCCCC[Si](OC)(OC)OC 221035238 RUZWLLDLFPSUSH-UHFFFAOYSA-N 350.572 4.038 50 50 FIGA COC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@@H]1c1c(F)cccc1Cl 4751324 CFBUXGOAWSOQCC-INIZCTEOSA-N 372.783 4.234 50 50 FIGA C/C(=N/NC(=O)c1cncc(Br)c1)c1ccc2ccccc2c1 12342885 BLDFLKAQOOCNKP-MTJSOVHGSA-N 368.234 4.151 50 50 FIGA CC[C@H](C(=O)O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 17356994 MLKLIXQMIKTKSG-OAHLLOKOSA-N 357.173 4.171 50 50 FIGA N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1c(F)cccc1Cl 718522 VVNNWBZQQDEGNY-LBPRGKRZSA-N 372.812 4.149 50 50 FIGA CCOc1cccc(-c2cc(C(=O)N/N=C/C(C)=C/c3ccccc3)[nH]n2)c1 9275657 KGWYVIYEWPCXCQ-SJGXBNKCSA-N 374.444 4.295 50 50 FIGA [C-]#[N+][C@H](c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 95686544 DVWQTDDROHVAFJ-HNNXBMFYSA-N 350.237 4.149 50 50 FIGA CCOC(=O)/C(C#N)=C/c1ccc(OCc2ccc(F)cc2)c(OCC)c1 1185407 VSAOHRSPQPMGIO-GZTJUZNOSA-N 369.392 4.273 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccco1 4094746 UXLXZJYXCWANOC-KGENOOAVSA-N 350.422 4.022 50 50 FIGA O=C(N/N=C/c1ccncc1)c1sc2cc(Cl)ccc2c1Cl 1209424 ZZOWIVSAANMEQU-UFWORHAWSA-N 350.230 4.367 50 50 FIGA C[C@@H](/C=N/NC(=O)CSc1nc2ccccc2s1)c1ccccc1 4159107 JHFJVJDYSPQZRK-MDBUFAAASA-N 355.488 4.294 50 50 FIGA O=C(CCl)Nc1ccccc1C(O)(c1ccccc1)c1ccccc1 252490594 KXMIZBLZZJZHDL-UHFFFAOYSA-N 351.833 4.148 50 50 FIGA CCOc1ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1 3030323 LRPDJNNGKHHWGZ-LFVJCYFKSA-N 374.440 4.281 50 50 FIGA N#CC1=C(N)S[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(Cl)cc1 19874802 SRGMDLGXBVNOOH-BRWVUGGUSA-N 371.849 4.251 50 50 FIGA N#C/C(=C/c1ccc(Br)o1)C(=O)Nc1ccc(Cl)cc1 5059091 XDICWQZGGIAVLG-CLFYSBASSA-N 351.587 4.241 50 50 FIGA O=C(NN=C/C=C/c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1 252678044 CQKVIVCEZLEEOR-ZYASUOELSA-N 374.488 4.307 50 50 FIGA Cc1cc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc(C)c1F 799753500 FFWCHIXMRPGDPX-UHFFFAOYSA-N 351.303 4.090 50 50 FIGA Cc1cc(C(=O)N/N=C/c2ccc(Br)cc2)c2ccccc2n1 2320289 RXRDZSTZYCIMAD-RGVLZGJSSA-N 368.234 4.070 50 50 FIGA O=C(NNC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 5171604 BHBHXWKTAXLYBU-UHFFFAOYSA-N 358.612 4.113 50 50 FIGA Cc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)C[C@H](c1ccccc1)C2 752496 ZLZQFGFWIBJCHO-KBXCAEBGSA-N 362.454 4.265 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1 1227954 AIVTUYXWQGVKCK-FQEVSTJZSA-N 358.397 4.294 50 50 FIGA c1ccc([P+](C[C@H]2CCCCN2)(c2ccccc2)c2ccccc2)cc1 101021437 YPVAGNZMXYBTBY-OAQYLSRUSA-N 360.461 4.123 50 50 FIGA O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)c2ccccc2)cc1 71782647 RRAXOSVGRDMGJT-PLJQUDPYSA-N 370.408 4.069 50 50 FIGA O=C(Cc1cccs1)N/N=C/c1ccc(OCc2ccccc2)cc1 1473680 GXDMIQOHKKEKHK-KGENOOAVSA-N 350.443 4.020 50 50 FIGA C=C[C@]1(O)CO[C@@H](c2ccccc2)O[C@H]1CCO[Si](C)(C)C(C)(C)C 169835269 STYXEVACKHIQTG-NSHGMRRFSA-N 364.558 4.430 50 50 FIGA CCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccccc3)[nH]n2)cc1 5579849 SHLOYQWQTYEWGA-PXLXIMEGSA-N 362.433 4.020 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(Cl)c(Cl)c1 629605 YIEDPUAHKSIRTF-OAHLLOKOSA-N 363.244 4.444 50 50 FIGA CCOc1ccc(NC(=O)/C(C#N)=C\c2c(C)n(C)c3ccccc23)cc1 5059274 GTWZKUQCLUGFOB-SSZFMOIBSA-N 359.429 4.431 50 50 FIGA C[C@@]1(Sc2ccccc2)C[C@H]2CC(=O)[C@@H](C1)[C@@H]2I 43198729 ROLMJTHNNJSMPY-PZTHBURQSA-N 372.271 4.340 50 50 FIGA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)(C#N)[C@@]4(C)CC[C@H]32)C1 252441276 MUZZVNREAYPPFE-OTHWRCMBSA-N 357.494 4.136 50 50 FIGA Cc1ccc(OCC(=O)N/N=C/c2c(Cl)cccc2Cl)c(C)c1 1228202 RHPJWTOKDDMYRV-AWQFTUOYSA-N 351.233 4.139 50 50 FIGA COc1ccc(/C=N/NC(=O)c2cc(-c3cccc4ccccc34)n[nH]2)cc1 1903296 XXNQHYOOBWBKHF-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA CCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 5059392 HNFJMQYFNNDWGL-VBKFSLOCSA-N 361.376 4.148 50 50 FIGA Cc1ccc(Oc2c(COC(=O)CCl)c(-c3ccccc3)nn2C)cc1 1388765 HELHQQJWPVCOCQ-UHFFFAOYSA-N 370.836 4.470 50 50 FIGA O=C(NNc1cc(C(F)(F)F)cc(Cl)n1)c1ccccc1Cl 96190128 DBJFSMFRFXBNSB-UHFFFAOYSA-N 350.127 4.164 50 50 FIGA CCOCCSC1=C(C#N)[C@H](c2ccc(CC)cc2)C(C(C)=O)=C(C)N1 2921883 HOLDCLXOYSFUNF-FQEVSTJZSA-N 370.518 4.304 50 50 FIGA Cc1cccc(OCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1 3193748 SXXXDCJMJUGABQ-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(N=C=S)cc1 19737312 IWRWMQMJLHPEIJ-LBPRGKRZSA-N 362.451 4.090 50 50 FIGA Cc1cc(C)c(C)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C 830356 UPEDNELRYLBSKL-LJQANCHMSA-N 350.462 4.371 50 50 FIGA Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccccc1OC(C)C 673013 FFFFUEQZYFWNPF-LPYMAVHISA-N 363.417 4.201 50 50 FIGA OB(O)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1 202868172 CFZRUXMJHALVPF-UHFFFAOYSA-N 363.225 4.131 50 50 FIGA in-vitro Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(=O)O)c2)o1 2284031 HJSYTFJKDBYPTE-SFQUDFHCSA-N 372.380 4.499 50 50 FIGA N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)NC1CCCCC1 2346213 SLAWFYLBTYPPFT-FOWTUZBSSA-N 364.401 4.001 50 50 FIGA Fc1ccc(-c2cc3nc(C(Cl)Cl)nc(-c4cccnc4)n3n2)cc1 1857798451 HKNSWPSLRRNGFS-UHFFFAOYSA-N 374.206 4.469 50 50 FIGA COc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl 25539807 MJJTWCDOCHDQAY-GOSISDBHSA-N 356.853 4.476 50 50 FIGA N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1cccc(Oc2ccccc2)c1 973619 UMCCUQDNEHDYFN-NRFANRHFSA-N 356.381 4.403 50 50 FIGA CC1(C)Cc2ccccc2C(NNC(=O)c2ccc(Cl)cc2Cl)=N1 816621 FCNCAFCVXOEVJG-UHFFFAOYSA-N 362.260 4.009 50 50 FIGA Cc1ccccc1C(=O)N1CCc2cc(C(=O)[C@H](C)Br)ccc21 219066981 IBXPAFHXOJQNJC-ZDUSSCGKSA-N 372.262 4.164 50 50 FIGA CCCCSC1=C(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C)N1 2921989 HVRJMCIXBUWZCB-GOSISDBHSA-N 371.462 4.413 50 50 FIGA Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)C(C#N)=C(N)O3)cc1 985641 CNTMIXGHQSIICX-INIZCTEOSA-N 362.820 4.257 50 50 FIGA O=C(COc1cc(Cl)ccc1Cl)N/N=C/c1c[nH]c2ccccc12 1498114 TYZBSLYZYSLGND-ZVBGSRNCSA-N 362.216 4.004 50 50 FIGA Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(O)c(Br)c1 4471242 HWYVUBFVFIZCPC-JYRVWZFOSA-N 357.207 4.009 50 50 FIGA C/C(=N\NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1)c1cccs1 22135362 XPHCNIWRDLYKPD-CIAFOILYSA-N 368.506 4.093 50 50 FIGA CN(C(=S)SSC(=S)N(C)c1ccncc1)c1ccncc1 71773578 PVZGPMRTEJHLMS-UHFFFAOYSA-N 366.562 4.000 50 50 FIGA CC(C)[C@@H]1C[C@H](CBr)O[C@]12O[C@@H](c1ccccc1)[C@H](C)N2C 252452834 HGSSIETWJAFVCE-JWYNJWGYSA-N 368.315 4.188 50 50 FIGA COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccccc2)[nH]n1 5296842 XDQDVKNAYNWNCX-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA NNC(=O)CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 6644702 VRJDBLUTRSPWAI-UHFFFAOYSA-N 354.473 4.036 50 50 FIGA CC/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccc(O)cc1 15354445 GIOOBROYQGVZKQ-XSFVSMFZSA-N 371.487 4.025 50 50 FIGA CC(C)(C)c1cc(/C=N/NC(=O)c2ccccc2O)cc(C(C)(C)C)c1O 1881926 WDOOULVPILVSPO-YDZHTSKRSA-N 368.477 4.457 50 50 FIGA C=CCOc1ccccc1/C=N/NC(=O)c1ccc(-n2c(C)ccc2C)cc1 4210891 JHGDSBRQRKHSNH-LFVJCYFKSA-N 373.456 4.423 50 50 FIGA CC(C)(C)[Si](OC1CCC(=O)CC1)(c1ccccc1)c1ccccc1 169807313 QCWGWVNDCMJXAK-UHFFFAOYSA-N 352.550 4.075 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F 706101 YWSZRAHHUHWDDC-VLIAUNLRSA-N 360.388 4.034 50 50 FIGA COc1cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19760527 WXLSGQJYNRDTED-KRWDZBQOSA-N 372.852 4.182 50 50 FIGA Cc1cc(C)c(C)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C 830357 UPEDNELRYLBSKL-IBGZPJMESA-N 350.462 4.371 50 50 FIGA CC(=O)OC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 257347231 ASCOKLYUNOZHLB-SFGIZBKVSA-N 358.478 4.224 50 50 FIGA CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1 2907224 OQAZYWVBNPEOIH-HZHRSRAPSA-N 367.493 4.300 50 50 FIGA COc1ccc(/C=N/NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)cc1 1229951 UCIVPFOFGRBHFV-ALAMRGAJSA-N 370.452 4.152 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 706122 DFLZIQUVHBAGSM-FOIQADDNSA-N 360.388 4.034 50 50 FIGA O=C(NNC(=S)Nc1ccccc1)Nc1ccc(Cl)c(Cl)c1 2154890 CQUZIDUUUOUZRS-UHFFFAOYSA-N 355.250 4.017 50 50 FIGA O=C(N/N=C/c1cc(Br)ccc1F)c1cccc(Cl)c1 1193261 MSVVCTJEVPLTIJ-QGMBQPNBSA-N 355.594 4.006 50 50 FIGA COc1ccc2cc(/C=N/NC(=O)Cc3c[nH]c4ccccc34)ccc2c1 3001497 ORKHPUQOYFEBGE-ZMOGYAJESA-N 357.413 4.023 50 50 FIGA COc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1 4360616 ZVNJDVVWOGAWEW-BUVRLJJBSA-N 374.440 4.347 50 50 FIGA N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1cccc(OCc2ccccc2)c1 1087140 VPKGFJRKUYPVQW-JOCHJYFZSA-N 369.424 4.066 50 50 FIGA O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 5033489 ZGXHZFBFIXVLSW-HJETYCPDSA-N 350.809 4.159 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccccc2Cl)n[nH]1)c1ccc(C)cc1 5353375 VFDVDDAIUZOXPQ-FYJGNVAPSA-N 352.825 4.193 50 50 FIGA COc1cc(-c2cc(C(=O)Cl)c3ccccc3n2)cc(OC)c1OC 6126905 LAPRGRKCBMDGDL-UHFFFAOYSA-N 357.793 4.307 50 50 FIGA O=C(N/N=C/c1ccc(OCc2ccccc2Cl)cc1)c1ccccn1 1192929 ACYRYULKWJHXMT-YDZHTSKRSA-N 365.820 4.078 50 50 FIGA COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1Br 5285657 RFHRVXNDACUGCG-XYOKQWHBSA-N 354.207 4.398 50 50 FIGA CC(C)(C)C[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccccc3Cl)c2C1 5296133 LWASMCYJRQGPHT-UMYHVIPVSA-N 372.900 4.368 50 50 FIGA CSc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)cc1 6720031 AOCCVYRSUHPQIB-INIZCTEOSA-N 360.442 4.017 50 50 FIGA O=C(NN=Cc1ccc([N+](=O)[O-])s1)c1sc2ccccc2c1Cl 252463230 ZVMRCOKNCACAOL-UHFFFAOYSA-N 365.823 4.288 50 50 FIGA C=CCc1cccc(/C=N/NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c1O 1214134 QVWWXTZNDHBEBM-DTVDJLOLSA-N 374.440 4.192 50 50 FIGA O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2cccc3ccccc23)n[nH]1 1824841 KLZHPLZPJAERNI-YDZHTSKRSA-N 358.376 4.133 50 50 FIGA CCc1c(C(=O)N/N=C/c2ccc(Br)s2)csc1C 17073746 PRDKHDZVGZEYDN-GIDUJCDVSA-N 357.298 4.207 50 50 FIGA N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1ccc(OCc2ccccc2)cc1 668866 WNNAVSLBNPRURM-JOCHJYFZSA-N 369.424 4.066 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@](O)(C#N)[C@@]4(C)CC[C@H]32)C1 252694583 MUZZVNREAYPPFE-LVXVCZMBSA-N 357.494 4.136 50 50 FIGA biogenic C[C@H](NC(=O)/C(C#N)=C\c1cc(Br)ccc1F)c1ccccc1 210677978 DJRYRWFWEUFFDB-ZENNRRHLSA-N 373.225 4.373 50 50 FIGA Cc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2csc3ccccc23)cc1 13321828 MUPMAUUSYGJDIR-SSDVNMTOSA-N 360.442 4.364 50 50 FIGA CCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C=O)=C2Cl 4991736 ZGCCUMNEHQOVIP-UHFFFAOYSA-N 369.870 4.149 50 50 FIGA CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccccc1Cl 102294091 CBFZCOGGOZRBDI-HYARGMPZSA-N 365.905 4.047 50 50 FIGA COc1ccccc1C(=O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1 4287605 SZSOJSRMSYIHIW-BUVRLJJBSA-N 374.440 4.347 50 50 FIGA C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/C=C/c1ccccc1 4366617 XFCUXSWAYQTTLL-RUNRDNEBSA-N 373.250 4.032 50 50 FIGA C/C(Cc1ccccc1)=N\NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 1217646 CTQOWAXNPGIIBU-XMOVILSBSA-N 365.260 4.496 50 50 FIGA CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O 64858004 YIBNHAJFJUQSRA-CKXCCYAOSA-N 352.471 4.020 50 50 FIGA in-vitro COc1cccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1 2369205 BXSYFYNOHOROMX-LFVJCYFKSA-N 371.440 4.344 50 50 FIGA O=C(COc1ccccc1Cl)N/N=C/c1c(Cl)cccc1Cl 2565212 PWKYILQJTUSFID-UFWORHAWSA-N 357.624 4.176 50 50 FIGA CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O 8215926 YIBNHAJFJUQSRA-YNNPMVKQSA-N 352.471 4.020 50 50 FIGA endogenous,in-man N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc2ccccc12 714554 WLYHHLMMWMBERB-LJQANCHMSA-N 366.376 4.164 50 50 FIGA Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cn1 805107 FGXSOKRJLDRMTA-SSDVNMTOSA-N 353.809 4.376 50 50 FIGA O=C(NNc1ccccn1)c1ccc(COc2ccc3ccccc3c2)o1 181248402 QNWLDIDNIVJHHA-UHFFFAOYSA-N 359.385 4.164 50 50 FIGA CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(OC)c1 1191891 VRLSWAXJAWFIQK-FOWTUZBSSA-N 367.424 4.226 50 50 FIGA OB(O)c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1 169747754 AIDQRXUWQFRMAQ-UHFFFAOYSA-N 363.225 4.131 50 50 FIGA in-vitro Cc1cccc(NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)c1 671686 YLFKOGLZHFOKMK-UHFFFAOYSA-N 361.470 4.293 50 50 FIGA O=C(N/N=C/c1cccs1)c1cc(-c2ccccc2O)nc2ccccc12 6885964 GXCCKSZICQMXQF-LPYMAVHISA-N 373.437 4.433 50 50 FIGA CC(=O)Nc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 1189803 UNSQUYYVGIDGEP-KEBDBYFISA-N 371.849 4.277 50 50 FIGA CCCCC[C@H](O)/C=C\[C@@H]1[C@H]2C[C@@H](OO2)[C@@H]1C/C=C/CCCC(=O)O 306147389 YIBNHAJFJUQSRA-XITPFWBGSA-N 352.471 4.020 50 50 FIGA in-vitro Cc1ccc(CCc2ccc(C(=O)N[C@@H](C#N)C(Cl)Cl)o2)cc1C 1857800253 BKXZGEQSWIDBLK-HNNXBMFYSA-N 365.260 4.107 50 50 FIGA CCc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(Cl)cc3)[nH]n2)cc1 1240049 WLWQDVJNTTXJFO-LPYMAVHISA-N 366.852 4.447 50 50 FIGA Cc1ccc(-c2[nH]nc3c2[C@H](c2cccc(F)c2)C(C#N)=C(N)O3)cc1C 664722 SFFREWIPJHUJOD-QGZVFWFLSA-N 360.392 4.051 50 50 FIGA O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1sc2ccccc2c1Cl 672352 ZVMRCOKNCACAOL-FRKPEAEDSA-N 365.823 4.288 50 50 FIGA CCn1cc(/C(C)=N/NC(=O)c2sc3ccccc3c2Cl)c(C)n1 5878920 CGFKNNRNBRAIHU-VXLYETTFSA-N 360.870 4.234 50 50 FIGA O=C(Cc1ccccc1)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1 1044259 QQARWHYTDFJUJF-BUVRLJJBSA-N 362.404 4.098 50 50 FIGA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(O)C#N)C1 2080792962 MUZZVNREAYPPFE-CGGXXNKWSA-N 357.494 4.136 50 50 FIGA O=C(CSc1nc2ccccc2s1)N/N=C/c1c[nH]c2ccccc12 1434269 LCGJHHIGJHKPCO-KEBDBYFISA-N 366.471 4.020 50 50 FIGA O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccccc1Cl 2521762 RTSRUOSURWBGTQ-UFWORHAWSA-N 357.624 4.176 50 50 FIGA COc1ccc(C)cc1NC(=O)NNC(=O)C1CCC(C(C)(C)C)CC1 2855913 ZXEWSFMWYKZXMP-UHFFFAOYSA-N 361.486 4.009 50 50 FIGA CC(/C=N/NC(=O)c1cc(-c2ccc(C)s2)n[nH]1)=C\c1ccccc1 13496662 JGMWAAYQBCBZBJ-TVXDCWTGSA-N 350.447 4.266 50 50 FIGA BrCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 73386462 HOJNLEGVXFKSJI-UHFFFAOYSA-N 370.250 4.375 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(C(F)(F)F)cc1 833863 LTSCOYSDXSZJGC-OAHLLOKOSA-N 362.351 4.156 50 50 FIGA COc1cccc(/C=N/NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)c1 1021505 PUEHBGRDVVNLPJ-YALBQKEFSA-N 370.452 4.152 50 50 FIGA COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1Cl 4089563 XIRVHSUZWFUNSJ-UFWORHAWSA-N 357.624 4.419 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccccc1 9324498 YTNSLEGQXHPHBG-XQNSMLJCSA-N 360.461 4.429 50 50 FIGA Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)NC(C)C)o2)c(Br)c1 1178976 UMSNXHXSMLXPBF-UKTHLTGXSA-N 373.250 4.449 50 50 FIGA Cc1ccc(N2C(N)=C(C#N)[C@H](c3cccs3)C3=C2CCCC3=O)cc1 2520957 JEXCPICSHXXOTE-LJQANCHMSA-N 361.470 4.361 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 706120 DFLZIQUVHBAGSM-QRWLVFNGSA-N 360.388 4.034 50 50 FIGA CCOC(=O)c1c(NC(=O)CCl)sc(Cl)c1-c1ccccc1 846612 XOELXTJWPZHFLJ-UHFFFAOYSA-N 358.246 4.423 50 50 FIGA CCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1 1240481 AXGAQWDPDXEINF-YBFXNURJSA-N 355.488 4.101 50 50 FIGA COC(=O)C[C@H](CO[Si](C)(C)C(C)(C)C)OCOCc1ccccc1 169834458 VRUVHZHHUJXCAA-QGZVFWFLSA-N 368.546 4.131 50 50 FIGA N#CC(C#N)=Cc1c[nH]c2c(Br)cc(Br)cc12 627193 KYGRTGXGGTXHAN-UHFFFAOYSA-N 351.001 4.123 50 50 FIGA Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccccc3O)cc2)cc1 2568417 KSVXBOLNNLUJFI-OEAKJJBVSA-N 360.413 4.044 50 50 FIGA Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)c1 4723206 XLRLFILWODKAJE-ATVHPVEESA-N 372.380 4.499 50 50 FIGA Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1 5351837 UUCQKQXUQMWMAH-CIAFOILYSA-N 360.442 4.364 50 50 FIGA Cc1nonc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1 100305723 BXJSDKBHZUOVPY-UHFFFAOYSA-N 359.369 4.187 50 50 FIGA O=C(N/N=C/c1cc2ccccc2cc1O)c1cc2ccccc2cc1O 1209188 VELVWXVAMXOEHT-YDZHTSKRSA-N 356.381 4.168 50 50 FIGA Cc1ccc(OCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1 1213640 JDWMPAMGPVTSJI-HZHRSRAPSA-N 360.413 4.316 50 50 FIGA [C-]#[N+][C@H](c1ccccc1Br)S(=O)(=O)c1ccc(C)cc1 100006680 FDHXCUCSERDBAT-HNNXBMFYSA-N 350.237 4.149 50 50 FIGA C[C@H](Cl)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H](C)Cl)cc2)cc1 101260632 GXTYWQKYKJNVKA-TXEJJXNPSA-N 365.260 4.485 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3cccc(Cl)c3Cl)[nH]n2)cc1 5125825 IQVYWHAIRQQZBO-UFFVCSGVSA-N 373.243 4.456 50 50 FIGA CCc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 752595 IQGBGZLCYRIOFS-AVRDEDQJSA-N 370.452 4.457 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3cccc4ccccc34)[nH]n2)s1 5126194 PNVUVZQLDRMQCL-CIAFOILYSA-N 360.442 4.364 50 50 FIGA Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2 628025 WSQBOKWKTHPMRX-SFHVURJKSA-N 362.820 4.052 50 50 FIGA CCc1ccc2c(Cl)c(C(=O)N/N=C/c3cn(CC)nc3C)sc2c1 1000009 YSCRQBUHDRKMOF-AWQFTUOYSA-N 374.897 4.406 50 50 FIGA COc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1 731169 RJKYNAZZTWDGNU-BUVRLJJBSA-N 374.440 4.347 50 50 FIGA N#C/C(=C/c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)O 2546560 DMADLDCEQOGREY-ZROIWOOFSA-N 358.191 4.020 50 50 FIGA CC[C@H](Nc1ccccc1OC)C(=O)NN=C(C)/C=C/c1ccccc1 245253751 MWQBPXQOPCATMW-ROXMWDNBSA-N 351.450 4.091 50 50 FIGA O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1cccs1 2390499 NBGRPNWKPKZDAD-VCHYOVAHSA-N 357.262 4.364 50 50 FIGA CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@H]2c1cc(C)sc1C 4722085 BTLFKNAUQVTCTR-CQSZACIVSA-N 374.487 4.130 50 50 FIGA O=C(N/N=C/C=C/c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1 9012155 CQKVIVCEZLEEOR-HNWHUWKVSA-N 374.488 4.307 50 50 FIGA CC(=O)Oc1ccc(-c2ccc(C=NNC(=O)c3cccs3)cc2)cc1 254560122 OVUFJJJWRPXZDA-UHFFFAOYSA-N 364.426 4.104 50 50 FIGA Cc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1 2584694 QVEJODJCNDAPBP-FYJGNVAPSA-N 364.426 4.040 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)C#N)C1 253501918 MUZZVNREAYPPFE-USGDIRTKSA-N 357.494 4.136 50 50 FIGA Cc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1 1741408 NERXAKVDQIYKGS-HZHRSRAPSA-N 357.413 4.011 50 50 FIGA N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@@H]1c1ccc(Cl)s1 5130185 QXYJTWBEDOSUQJ-ZDUSSCGKSA-N 354.822 4.010 50 50 FIGA O=C(N/N=C/c1c(F)cccc1Cl)c1ccc(Br)cc1 1231072 VNRFNNCKMWUDKH-QGMBQPNBSA-N 355.594 4.006 50 50 FIGA CCSc1oc(C)cc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2 2743741 IIOJSLAIHZCTTC-OAHLLOKOSA-N 358.463 4.151 50 50 FIGA N#C/C(=C/c1c[nH]nc1-c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 17075349 MLDCCSLGABGSAR-LCYFTJDESA-N 366.783 4.415 50 50 FIGA N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1ccc(OCc2ccccc2)cc1 668865 WNNAVSLBNPRURM-QFIPXVFZSA-N 369.424 4.066 50 50 FIGA Cc1ccccc1-c1cc(C(=O)N/N=C/c2cccn2C)c2ccccc2n1 695954 QKWNEKKJLWHLRB-BUVRLJJBSA-N 368.440 4.313 50 50 FIGA N#Cc1ccc(Br)cc1C(Br)Br 113734232 RLKXVIUWRLATDF-UHFFFAOYSA-N 353.839 4.109 50 50 FIGA COc1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)[C@H](C)Cl)CCO2 1875363817 AVUKRSKYBRSDGQ-KSSFIOAISA-N 359.853 4.175 50 50 FIGA CCOc1ccc(/C(CC)=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1 5297449 XQLVPBFSFDXHFJ-RELWKKBWSA-N 362.433 4.020 50 50 FIGA N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc2ccccc2c1 822982 FNXPZPLXZHNXJA-IBGZPJMESA-N 366.376 4.164 50 50 FIGA CCCc1nn(-c2ccccc2)c2c1[C@H](c1cccs1)C(C#N)=C(N)O2 1303193 CWQXBFKCDZQJAO-KRWDZBQOSA-N 362.458 4.104 50 50 FIGA COc1ccc([C@H]2C(C#N)=C(N)Oc3c2sc2ccccc32)c(OC)c1 897448 WINKIZVLRWLRCR-KRWDZBQOSA-N 364.426 4.137 50 50 FIGA CC(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1 100032522 YLTDAGUDQMIAST-OAQYLSRUSA-N 360.417 4.306 50 50 FIGA COc1ccc(/C=N/NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)cc1 1229949 UCIVPFOFGRBHFV-YALBQKEFSA-N 370.452 4.152 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1)c1cccs1 5297208 VHFNVPKVQHWKNN-FYJGNVAPSA-N 360.442 4.445 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccccc2Cl)n[nH]1)c1ccc(F)cc1 5317595 FULPBIOXGZMHDI-SRZZPIQSSA-N 356.788 4.023 50 50 FIGA Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/C=C/c2ccccc2)c1Cl 19638457 ZIFOMIOMBSDHFT-RHYRJLECSA-N 369.639 4.053 50 50 FIGA C=CCc1cccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)c1O 1085726 UYLNTDOBOCTYNV-ZVHZXABRSA-N 371.440 4.310 50 50 FIGA O=C(COc1ccc(F)cc1)N/N=C/c1cccc(Oc2ccccc2)c1 1187903 NVYYUPGSCOWDLU-OEAKJJBVSA-N 364.376 4.147 50 50 FIGA COc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1 4366683 GPORTRHNJDQGKO-HZHRSRAPSA-N 360.413 4.038 50 50 FIGA O=C(Nc1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)[C@@H](F)Cl 2325898490 HHKFGUOUSVKLQA-SNVBAGLBSA-N 356.106 4.017 50 50 FIGA COc1cccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)c1 1190210 MPQBYPHKDGMLHF-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA O=C(NNc1nc(-c2ccccc2)cs1)c1cccc(Br)c1 1191408 LIZBEKLUHXVQAP-UHFFFAOYSA-N 374.263 4.330 50 50 FIGA O=C(N/N=C\c1ccccc1O)c1cc(-c2ccccc2)nc2ccccc12 16677860 FGEFBBGTFPZFKC-IWIPYMOSSA-N 367.408 4.371 50 50 FIGA CCOc1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)cc1 15745629 QGTWOIQJKJHIRE-UVTDQMKNSA-N 371.234 4.393 50 50 FIGA Cc1ccc2[nH]c(/C(C#N)=C\c3cccn3-c3cccc(C(=O)O)c3)nc2c1 4738516 WJCKPJFDIAAYAR-VBKFSLOCSA-N 368.396 4.424 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)[nH]c4ccccc34)[nH]n2)s1 6025330 RLUUTTGWAZUQHT-KEBDBYFISA-N 363.446 4.000 50 50 FIGA O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1cccc(F)c1 2906843 JGTDKZQWQZEHJJ-SRZZPIQSSA-N 369.223 4.442 50 50 FIGA Cc1cccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)c1 5126137 ZDJKGTZDAVSZAL-OEAKJJBVSA-N 354.413 4.302 50 50 FIGA Cc1cc(CNC(=O)[C@@H](C)Cl)ccc1N(C(=O)OC(C)(C)C)C1CC1 1875364897 XOSGFYWJCMMVFR-CYBMUJFWSA-N 366.889 4.142 50 50 FIGA Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccccc3F)cc2)cc1 4327051 KNGIJMVBVSCPGJ-ZVHZXABRSA-N 362.404 4.477 50 50 FIGA O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12 1003337 NCWJNVZGQDGGJK-YDZHTSKRSA-N 359.360 4.398 50 50 FIGA CCc1ccccc1NC(=S)NNC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 2793991 LZJIJTWBBXSQKS-HOTGVXAUSA-N 373.909 4.024 50 50 FIGA CCOC(=O)Cn1cc(/C=C(/C#N)c2ccc(C#N)cc2)c2ccccc21 16383018 JLWLKIGLRUVPCD-WQRHYEAKSA-N 355.397 4.140 50 50 FIGA O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccc(O)cc1O 731171 OAYDIKOMEMJUPE-YDZHTSKRSA-N 356.381 4.168 50 50 FIGA COc1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1 1214436 LWWWGUKAUWOFEX-LFVJCYFKSA-N 371.440 4.344 50 50 FIGA C[C@H](NC(=O)/C(C#N)=C\c1ccc(Br)cc1)c1ccccc1 207826951 GNRDWHKVQBCQSN-RERGGYADSA-N 355.235 4.233 50 50 FIGA CC(C)[C@H](NC(=O)[C@H]1C=CC(Cl)=C[C@H]1Cl)c1nc2ccccc2[nH]1 240067946 SEGLMRSDGFVHGE-ZENOOKHLSA-N 364.276 4.292 50 50 FIGA CC1=CS/C(=C(/C#N)C(=O)NCCc2ccccc2)N1c1ccccc1 1160348 ITYUKFCBMRMBPF-VZCXRCSSSA-N 361.470 4.195 50 50 FIGA O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2ccc(Cl)s2)n[nH]1 6025616 RGQULDLNJBABBL-XLWYYFMFSA-N 356.838 4.221 50 50 FIGA O=C(N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccnc1 828256 VXMBFVAPRRIIFZ-UFFVCSGVSA-N 360.200 4.412 50 50 FIGA O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1 1499477 ZCQMDRAZXAZMCT-UFWORHAWSA-N 357.624 4.176 50 50 FIGA C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccccc1 704822 AXUNISUYOFNEJJ-WCIBBKAISA-N 374.440 4.183 50 50 FIGA COc1ccc(-c2cc(C(=O)N/N=C/c3cccc4ccccc34)[nH]n2)cc1 1468307 SENKCBSNQLLFMR-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA COc1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1[N+](=O)[O-] 16227641 GGZMUTFDOBDAND-JYRVWZFOSA-N 359.179 4.430 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(Cl)cc1Cl 631231 BFRHMJODPKAZTH-HNNXBMFYSA-N 363.244 4.444 50 50 FIGA Cc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2Cl)C(C#N)=C(N)O3)cc1 985640 CNTMIXGHQSIICX-MRXNPFEDSA-N 362.820 4.257 50 50 FIGA Cc1ccc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1 4366023 MZLLYSOPGGGNGJ-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA C=CCOc1ccc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1 4366366 BEFPINYVCUMNST-OEAKJJBVSA-N 366.461 4.212 50 50 FIGA CN(C)c1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1Br 16675774 ZFFDVFGGHZHMBA-LCYFTJDESA-N 367.250 4.456 50 50 FIGA FC(F)(F)C(F)(F)[C@](F)(CCI)C(F)(F)F 95682085 AOJSNAHJSVDKPI-GSVOUGTGSA-N 373.984 4.280 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(O)C#N)C1 253501608 MUZZVNREAYPPFE-ZOSSLFJCSA-N 357.494 4.136 50 50 FIGA C/C(=N\NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(N)cc1 12343084 ZDVWSAXPVASUBN-KDPMPHTCSA-N 369.468 4.115 50 50 FIGA N#CC1=C(N)Oc2n[nH]c(-c3ccccc3F)c2[C@@H]1c1ccc(Cl)cc1 664667 KUBGVZLGTGBKDK-OAHLLOKOSA-N 366.783 4.087 50 50 FIGA Cc1ccccc1OCc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)o1 17075059 AIMIGZYCGIVKQU-UVTDQMKNSA-N 365.414 4.169 50 50 FIGA CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cccc(Cl)c1 102293937 CYKFJFWBKIKQLG-HYARGMPZSA-N 365.905 4.047 50 50 FIGA C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)N/N=C/c1ccccc1 704820 AXUNISUYOFNEJJ-MRSJDWDVSA-N 374.440 4.183 50 50 FIGA O=C(CCCCCCCCC(=O)NN=C1CCCC1)NN=C1CCCC1 4795294 JFFHLBCUNNXRNZ-UHFFFAOYSA-N 362.518 4.200 50 50 FIGA O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(-c2ccccc2)cc1 5034981 HIMURAVJUDMTBT-UHFFFAOYSA-N 374.362 4.157 50 50 FIGA Cc1ccccc1-c1cc(C(=O)N/N=C/c2cccnc2)c2ccccc2n1 15933899 UPJBTOJNTHXKJG-MFKUBSTISA-N 366.424 4.369 50 50 FIGA Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccccc1)C(C#N)=C(N)O2 629567 WYXZLCKRPBLJNI-SFHVURJKSA-N 362.820 4.052 50 50 FIGA F[C@@H](Cl)C(F)(F)Oc1ccccc1Nc1nc(Cl)nc(Cl)n1 1226891 VOPXUXFNEQEFEG-SSDOTTSWSA-N 373.549 4.428 50 50 FIGA CCCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)C(C#N)=C(N)O2 1472225 RFVWBRSCAAEFQJ-LJQANCHMSA-N 374.419 4.182 50 50 FIGA C/C(=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(O)cc1 55441035 HIBUMKDEODDKKQ-YALBQKEFSA-N 370.452 4.239 50 50 FIGA O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2 1204720 PXOOHZWQZZMZSY-ZMOGYAJESA-N 368.392 4.486 50 50 FIGA Cc1cc(NC(=O)CCl)ccc1-c1ccc(NC(=O)CCl)cc1C 2581462 MGCVDSFVZGUYRX-UHFFFAOYSA-N 365.260 4.325 50 50 FIGA CCN(CC)c1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c(OC)c1 4811076 GIKXETUXPSZEFP-PDGQHHTCSA-N 350.418 4.304 50 50 FIGA CC(C)(C)OC(=O)N/N=C(\Cc1ccc(Cl)cc1)NCc1ccco1 66323331 SOKGGXOHULJFDE-UHFFFAOYSA-N 363.845 4.104 50 50 FIGA CC(/C=N/NC(=O)CSc1nc2ccccc2s1)=C\c1ccco1 13382302 GOSHICJFRHPLIL-QLEPDINUSA-N 357.460 4.187 50 50 FIGA COc1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)[C@H](C)Cl)CCO2 1875363815 AVUKRSKYBRSDGQ-KBXCAEBGSA-N 359.853 4.175 50 50 FIGA Cc1cc2nc(/C(C#N)=C/c3ccc(N4CCOCC4)cc3)[nH]c2cc1C 4811046 WLGLRHLHYGFDIZ-QGOAFFKASA-N 358.445 4.081 50 50 FIGA CSC1=C(C#N)[C@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2)=C(C)N1 19595550 ULUDSXNDAPJJRK-GOSISDBHSA-N 365.458 4.286 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@](O)(C#N)[C@@]4(C)CC[C@@H]32)C1 253501606 MUZZVNREAYPPFE-LFCPWCDWSA-N 357.494 4.136 50 50 FIGA Cc1ccc(N2C(N)=C(C#N)[C@H](c3ccsc3)C3=C2CCCC3=O)cc1 713267 IBDDIZOBKVRBAR-IBGZPJMESA-N 361.470 4.361 50 50 FIGA Cc1cccc(OCC(=O)N/N=C/c2ccccc2OCc2ccccc2)c1 1498156 IYEFJDWCCHFBSV-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA N#C/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1n[nH]c(N)c1C#N 4494492 WUPRKSGYXKNFTL-YHYXMXQVSA-N 370.199 4.495 50 50 FIGA O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1c[nH]nc1-c1cccs1 6554051 HAHGWUDYVUNPRR-CNHKJKLMSA-N 365.245 4.209 50 50 FIGA Cc1cc(C(=O)NN=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)[nH]n1 252679527 NRHQJWMZAGIMKR-UHFFFAOYSA-N 363.204 4.049 50 50 FIGA O=C(O)CCSSCCNC(=O)CCCCCCc1ccccc1 1875389048 ZUDJUOPUWJLVBG-UHFFFAOYSA-N 369.552 4.152 50 50 FIGA N#C/C(=C\c1cc2c(cc1Br)OCO2)c1ccc(C#N)cc1 1075976 YFWNNKZCBKSVPA-LHHJGKSTSA-N 353.175 4.114 50 50 FIGA N#C/C(=C\c1c[nH]c2ccccc12)c1nc2ncc(Br)cc2[nH]1 4676301 BJHKNRDOPVZIKD-BJMVGYQFSA-N 364.206 4.266 50 50 FIGA CC(=O)Oc1ccc(-c2ccc(/C=N/NC(=O)c3cccs3)cc2)cc1 934368 OVUFJJJWRPXZDA-FYJGNVAPSA-N 364.426 4.104 50 50 FIGA CN(C)c1ccc(/C=C(/C#N)c2cccc(C#N)c2)cc1Br 16474176 DGMASRKGHJEIQV-PXNMLYILSA-N 352.235 4.451 50 50 FIGA O=C(CBr)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2567002 DCCKYVKUIKRMPU-UHFFFAOYSA-N 350.056 4.058 50 50 FIGA C/C(=N\NC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349900 SFYQWEXDMJQYIT-KYLGDXBTSA-N 373.541 4.259 50 50 FIGA COc1cccc(C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)c1 4327053 TWEBHXGEEYGCMP-BUVRLJJBSA-N 374.440 4.347 50 50 FIGA CCOc1ccc(-c2[nH]nc(C(=O)N/N=C/C=C/c3ccccc3)c2C)cc1 4980526 MNVXLIHUIZIKAW-ZREQCHBWSA-N 374.444 4.213 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)c(Cl)c3)[nH]n2)cc1 5125826 BRRIQQINZRMFHS-UFFVCSGVSA-N 373.243 4.456 50 50 FIGA C#CCOc1ccc(Br)cc1/C=C(/C#N)c1ccc(C#N)cc1 12342715 NBUJFUUCBZOVHA-YVLHZVERSA-N 363.214 4.397 50 50 FIGA Cc1ccc(OCC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 4355237 ROWWUGDLPOGGDK-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA [C-]#[N+][C@@H](c1ccccc1Br)S(=O)(=O)c1ccc(C)cc1 100006681 FDHXCUCSERDBAT-OAHLLOKOSA-N 350.237 4.149 50 50 FIGA N#Cc1ccc(NNC(=O)c2ccc3c(c2)CCCC3)c(C(F)(F)F)c1 799749387 QCXHBTWOAXDDAF-UHFFFAOYSA-N 359.351 4.213 50 50 FIGA C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc(OC)c1O 1209618 ZWVPHXRYJUAHDO-XNTDXEJSSA-N 368.820 4.328 50 50 FIGA N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1ccccc1Cl 1423107 VPCUQBJINNRQLU-HNNXBMFYSA-N 366.829 4.133 50 50 FIGA CCc1ccccc1NC(=S)NNC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 2793992 LZJIJTWBBXSQKS-JKSUJKDBSA-N 373.909 4.024 50 50 FIGA N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1CCC1CCCCC1 630744 RWLJMISHWCKATP-AWEZNQCLSA-N 350.418 4.323 50 50 FIGA COc1cccc(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)c1 4335749 MJFQPZJIDIIACX-HZHRSRAPSA-N 360.413 4.038 50 50 FIGA COc1ccc(NC(=O)/C(C#N)=C/c2c(C)[nH]c3ccccc23)c(OC)c1 17074394 NBNWUYUVYPOCSD-GXDHUFHOSA-N 361.401 4.039 50 50 FIGA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)/C(C#N)=C\c1ccccc1 229726156 YLRGHOAYHJLWTF-QCQXWALESA-N 369.461 4.141 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)cccc3Cl)[nH]n2)cc1 8557904 VVTARXRIKPDNRM-UFFVCSGVSA-N 373.243 4.456 50 50 FIGA O=P(c1ccccc1)(c1ccccc1)c1cccc(Br)c1 149162384 GZZLAPUQZCXKKT-UHFFFAOYSA-N 357.187 4.089 50 50 FIGA in-vitro CCCc1cc(C(=O)N/N=C/c2ccc(Br)s2)cs1 17073747 AQQYGJGVBPYRED-VIZOYTHASA-N 357.298 4.289 50 50 FIGA CC(C)[C@H](NC(=O)[C@@H]1C=CC(Cl)=C[C@H]1Cl)c1nc2ccccc2[nH]1 240067945 SEGLMRSDGFVHGE-IOASZLSFSA-N 364.276 4.292 50 50 FIGA C=CCOc1ccc(/C=N/NC(=O)COc2ccc(CCCC)cc2)cc1 4366624 APDFPDWAGFSVFH-XQNSMLJCSA-N 366.461 4.123 50 50 FIGA O=C(N/N=C(/c1ccccc1)[C@@H](O)c1ccccc1)c1cccc(Cl)c1 4957040 AZBKACDPABBQTC-ZNCVUUBVSA-N 364.832 4.208 50 50 FIGA C#CCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C 225876820 XZWPSJQITJDOLR-QLJSOMRTSA-N 360.457 4.128 50 50 FIGA C[C@H](Oc1cccc2ccccc12)C(=O)N/N=C/c1cccc2cccnc12 1208074 OBZNXGHJPOXLNM-JZCUADNKSA-N 369.424 4.306 50 50 FIGA CCCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C)cc1)C(C#N)=C(N)O2 1472214 AXRAPCYJTSXUOM-HXUWFJFHSA-N 370.456 4.351 50 50 FIGA CCCCCCCC(=O)NNC(=O)C(c1ccccc1)c1ccccc1 2779396 NBAUMRBHUWACML-UHFFFAOYSA-N 352.478 4.326 50 50 FIGA COc1cccc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)c1 4360610 BINBOORGAUPENF-BUVRLJJBSA-N 374.440 4.347 50 50 FIGA O=C(N/N=C/c1ccco1)c1ccccc1OCc1ccc(Cl)cc1 4360657 KVJSAXJXSKSYBA-CIAFOILYSA-N 354.793 4.276 50 50 FIGA N#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)C(=O)Nc1ccccc1 5049916 BAQGPFIMBHAKBT-WYMLVPIESA-N 358.353 4.190 50 50 FIGA CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1ccccc1Cl 1429632 PBOJFFAFJFYZCN-AWEZNQCLSA-N 374.849 4.105 50 50 FIGA C#CCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1[C@@H]2CCCC[C@@]21C 225876798 XZWPSJQITJDOLR-ULMVPCIISA-N 360.457 4.128 50 50 FIGA COc1cc(C)c(/C=C(\C#N)C(=O)NCCc2ccccc2)cc1C(C)C 2970645 XTANFVFWTJMXCJ-DEDYPNTBSA-N 362.473 4.393 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccncc1 4531199 PTNPDMYEYNATGG-WGOQTCKBSA-N 366.424 4.451 50 50 FIGA CC(C)(C)c1ccc(/C=N/NC(=O)c2n[nH]c3c2CCc2ccccc2-3)cc1 5297631 AVYBCKXTPFOHNU-ZVHZXABRSA-N 372.472 4.237 50 50 FIGA O=C(NNc1ccccc1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 3188472 UYSRQCNXINVAQL-UHFFFAOYSA-N 354.413 4.296 50 50 FIGA O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(Cl)s2)n[nH]1 9241175 OKLKRMVVRHLAJJ-AWQFTUOYSA-N 369.837 4.037 50 50 FIGA O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1Cl 1500937 YMRLFGDQWOXHEJ-GIJQJNRQSA-N 361.879 4.192 50 50 FIGA CCOc1ccc(NC(=O)NNC(=O)C2CCC(C(C)(C)C)CC2)cc1 2852920 UHTOMWKQXWYFCR-UHFFFAOYSA-N 361.486 4.091 50 50 FIGA CN(C)c1ccc(/C=C(/C#N)c2ccc3c(c2)OCO3)cc1Br 16361602 OVRIRSXYWZSYSZ-AUWJEWJLSA-N 371.234 4.308 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)n[nH]1)c1ccccc1Cl 4094727 UTQYMWXDDWLJSE-YBFXNURJSA-N 358.854 4.254 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1c(Cl)cccc1Cl 632588 KXZWDOIFBYOODQ-AWEZNQCLSA-N 363.244 4.444 50 50 FIGA N#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccc(Cl)cc1)Sc1ccccc12 753602 HPPFVXUHESWHDV-KRWDZBQOSA-N 362.845 4.479 50 50 FIGA biogenic C[C@@H](COC(=O)Oc1ccc([N+](=O)[O-])cc1)SSc1ccccn1 575628813 AFINOVIFQZMCHN-NSHDSACASA-N 366.420 4.334 50 50 FIGA C[C@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccc2cccnc12 1210015 QKDUREBJHYCBEZ-JZCUADNKSA-N 369.424 4.306 50 50 FIGA O=C(c1ccccc1)[C@@H]1[C@H]2[C@H](ON1c1ccccc1)[C@@H]1C[C@@H]2C[C@H]1Cl 245239822 DYGLKPUISJDAQN-JJFGUVACSA-N 353.849 4.322 50 50 FIGA CC(=O)Nc1ccc(/C(C)=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 4646346 GAZUXANCYHFKIW-ZVHZXABRSA-N 367.493 4.092 50 50 FIGA O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(F)cc1F 15934104 OJYUVSVTPXJWSF-UHFFFAOYSA-N 367.355 4.098 50 50 FIGA C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(-c2ccccc2)cc1 2821197 WRCMHJVFRXGJOL-SZNDQCEHSA-N 356.425 4.414 50 50 FIGA Cc1ccc(N2C(N)=C(C#N)[C@@H](c3cccs3)C3=C2CCCC3=O)cc1 5986848 JEXCPICSHXXOTE-IBGZPJMESA-N 361.470 4.361 50 50 FIGA N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1cccc(Cl)c1 5409187 BCPATQMKTBMPRV-CYBMUJFWSA-N 354.822 4.010 50 50 FIGA Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1 1080360 REDXLDMNUXWPIS-BUVRLJJBSA-N 372.424 4.287 50 50 FIGA N#C/C(=C/c1cccn1-c1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1 13282899 FICAFHDERKYFEL-QINSGFPZSA-N 354.369 4.116 50 50 FIGA O=C(CCCC[C@H]1CCSS1)Nc1nnc([C@H]2CCCO2)s1 830425998 YYVMTAIZNADIOB-WDEREUQCSA-N 359.542 4.042 50 50 FIGA O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2cccs2)n[nH]1 9270511 JCSNPVIBBFKBMF-QGMBQPNBSA-N 365.245 4.209 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1)c1cccc(O)c1 9329545 OJTJUGSQMDLNLX-OEAKJJBVSA-N 370.412 4.090 50 50 FIGA C/C(=C/CO)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C 197205867 KOWZZZBJFWAADM-JZJYNLBNSA-N 368.593 4.282 50 50 FIGA CCCOc1ccccc1/C=N/NC(=O)COc1cc(C)ccc1C(C)C 2952305 RELKTADPLMOVMG-OEAKJJBVSA-N 368.477 4.436 50 50 FIGA COc1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)[C@@H](C)Cl)CCO2 1875363816 AVUKRSKYBRSDGQ-KDOFPFPSSA-N 359.853 4.175 50 50 FIGA C/C(=N\NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccccc1O 4950323 OAUQGTRZAKZXMR-DIWDRYHZSA-N 370.452 4.239 50 50 FIGA CC(C)[C@H]1C[C@H](CBr)O[C@@]12O[C@@H](c1ccccc1)[C@@H](C)N2C 221699276 HGSSIETWJAFVCE-JVNHZCFISA-N 368.315 4.188 50 50 FIGA COc1cc(C(=O)Cl)ccc1OCc1ccc(Br)cc1 40451443 RWHRMUAPFIUZQQ-UHFFFAOYSA-N 355.615 4.416 50 50 FIGA O=C(Cl)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 2513606 HBZYBLZMCQCLTL-UHFFFAOYSA-N 350.083 4.041 50 50 FIGA CSC1=C(C#N)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1 4889142 QVSBOYVMRPVRHK-KRWDZBQOSA-N 367.499 4.446 50 50 FIGA Cc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cc(C)nc3ccccc23)cc1 52514124 TVXQZLVUWXYGOH-GHRIWEEISA-N 363.442 4.102 50 50 FIGA ClCc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1 83429610 CQOAMXQYKCRSFJ-UHFFFAOYSA-N 360.848 4.252 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F 706102 YWSZRAHHUHWDDC-XOBRGWDASA-N 360.388 4.034 50 50 FIGA Cc1ccc(N2C(N)=C(C#N)[C@@H](c3ccsc3)C3=C2CCCC3=O)cc1 713268 IBDDIZOBKVRBAR-LJQANCHMSA-N 361.470 4.361 50 50 FIGA CC(C)c1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(O)c(C(C)C)c1 1005695 GBDMPLXFEBWJSN-LSHDLFTRSA-N 368.433 4.132 50 50 FIGA Cc1ccc(OCC(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1 4366209 NLHYKHQXBKDZML-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA C/C(=N/NC(=O)[C@]1(C)CC1(Cl)Cl)c1cc(Cl)cc(Cl)c1O 17075832 IGRUHTCLGPGUFR-YKHSYDRSSA-N 370.063 4.123 50 50 FIGA O=C(N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccccn1 1187940 YKAOWSLAFBKBSR-UFFVCSGVSA-N 360.200 4.412 50 50 FIGA CC(C)[C@@H]1C[C@H](CBr)O[C@]12O[C@H](c1ccccc1)[C@@H](C)N2C 252452836 HGSSIETWJAFVCE-MWIANEHASA-N 368.315 4.188 50 50 FIGA Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1 4210245 AWJJFUPSYRXOCG-ZVHZXABRSA-N 356.429 4.339 50 50 FIGA CC1=C(C)C[C@@H]2[C@H](C1)C[C@H]([n+]1ccccc1)[C@@H]2I 4947352 BYHALTHUNNBMHW-LVQVYYBASA-N 354.255 4.085 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccc(Cl)c1Cl 771871 PHRJHDBSKJINKV-CQSZACIVSA-N 363.244 4.444 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1)c1ccccc1 6780460 QEJLBCHYVNWXKT-HZHRSRAPSA-N 354.413 4.384 50 50 FIGA CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 1092859 QYPNKSZPJQQLRK-UHFFFAOYSA-N 352.478 4.452 50 50 FIGA biogenic,in-vitro Cc1ccc(/C=N/NC(=O)c2cc(-c3cccc4ccccc34)n[nH]2)cc1 4981786 CRACXPYZAMDEBE-OEAKJJBVSA-N 354.413 4.302 50 50 FIGA Cc1cc(C)cc(NC(=S)NNC(=O)c2csc3c2CC[C@H](C)C3)c1 6571466 MZOWUIZSBBDLTP-NSHDSACASA-N 373.547 4.121 50 50 FIGA CC(C)(C)OC(=O)NN(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C 100130135 AHCFMGYSCLJXTG-UHFFFAOYSA-N 366.414 4.000 50 50 FIGA biogenic FC(F)(F)[C@H](Br)[C@](Cl)(Br)C(F)(F)F 63148577 ZMYHDNKORPYGEM-JCYAYHJZSA-N 358.301 4.205 50 50 FIGA biogenic,in-vitro O=C(N/N=C/c1ccc(Br)cc1)c1cccc2ccccc12 1227819 TZAXGDCRJUEXKF-UDWIEESQSA-N 353.219 4.366 50 50 FIGA CCOc1ccc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1 3092332 ZSJXPGCVCXJFMS-LPYMAVHISA-N 354.450 4.046 50 50 FIGA CC(C)(C)c1ccc(C(=O)NNC(=O)Cc2cccc3ccccc23)cc1 1229995 MIGACCBJUWPQIS-UHFFFAOYSA-N 360.457 4.141 50 50 FIGA CCCCSC1=C(C#N)[C@@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N1 2921983 SWIJGXLHDDNDAX-GOSISDBHSA-N 371.462 4.413 50 50 FIGA c1ccc(P(=NP2COCO2)(c2ccccc2)c2ccccc2)cc1 101021824 WQJDRVDIYBJZFF-UHFFFAOYSA-N 367.325 4.438 50 50 FIGA O=C(N/N=C/c1ccncc1)c1ccccc1OCc1ccc(Cl)cc1 4365506 HONGJYLXXBPHPR-YDZHTSKRSA-N 365.820 4.078 50 50 FIGA CCOc1ccc([C@H]2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1 4734455 DPKNFUGYUNCRJD-IBGZPJMESA-N 372.453 4.224 50 50 FIGA aggregator CC(C)(C)[Si](C)(C)O[C@H]1CCN(c2ccc(Br)cn2)C1 203920638 PFXWVVLMSIVKHE-ZDUSSCGKSA-N 357.368 4.445 50 50 FIGA Cc1cccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 752686 VQBVZTXGATVOTH-UWJYYQICSA-N 356.425 4.204 50 50 FIGA CC(C)c1ccc(NC(=S)NNC(=O)CSCc2ccccc2)cc1 5944961 GMJIUYNTKNCGKN-UHFFFAOYSA-N 373.547 4.061 50 50 FIGA Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(F)cc3)cc2)cc1 4360565 QYDCRWDXDIFNTD-ZVHZXABRSA-N 362.404 4.477 50 50 FIGA Cc1ccccc1NCC(=O)N/N=C\c1ccc(-c2cccc(Cl)c2)o1 4982101 XOSIZJZSWNVWOC-FMCGGJTJSA-N 367.836 4.471 50 50 FIGA C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(N=C=S)cc1 19737311 IWRWMQMJLHPEIJ-GFCCVEGCSA-N 362.451 4.090 50 50 FIGA N#Cc1ccc(NNC(=O)c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1 799750908 GNDJBNHCRGVXGS-UHFFFAOYSA-N 373.256 4.353 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1C(F)(F)F 832747 FWOCSUIYRBGOTM-HNNXBMFYSA-N 362.351 4.156 50 50 FIGA CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@H]2c1ccc(CC)cc1 1430767 SWWPURCONWXBBC-MRXNPFEDSA-N 368.458 4.014 50 50 FIGA O=C(NNc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 2577890 MLVJMSRGLQCZDE-UHFFFAOYSA-N 374.396 4.250 50 50 FIGA in-vitro O=C(COc1cccc(Cl)c1)N/N=C\c1cc2ccccc2nc1Cl 32650154 KEDZDFCQVILRRZ-FBHDLOMBSA-N 374.227 4.071 50 50 FIGA CC(C)(C)C[C@H]1CCc2[nH]nc(C(=O)N/N=C/C=C/c3ccccc3)c2C1 5295935 XMRXXAUIOIISQF-GVMSECLPSA-N 364.493 4.380 50 50 FIGA C[C@]1(Sc2ccccc2)C[C@H]2CC(=O)[C@@H](C1)[C@@H]2I 43198728 ROLMJTHNNJSMPY-LTZCYQRMSA-N 372.271 4.340 50 50 FIGA O=C(NNc1cccc2ccccc12)C(O)(c1ccccc1)c1ccccc1 971900 DWNCVMDGLQOJSA-UHFFFAOYSA-N 368.436 4.219 50 50 FIGA Cc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(F)cc3)C3=C2CCCC3=O)cc1 2570311 IZFILOSBKHPDRM-NRFANRHFSA-N 373.431 4.439 50 50 FIGA Cc1cccc2c(NNC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3nc12 4989815 OLNSFYFQMWRWEC-UHFFFAOYSA-N 372.384 4.362 50 50 FIGA COc1cc(C(=O)NN=C2CCC(C(C)(C)C)CC2)cc(OC)c1OC 5900906 AGYSMICUKPQTRC-UHFFFAOYSA-N 362.470 4.035 50 50 FIGA BrCc1cccc(CBr)c1CBr 113613062 FABVRSFEBCDJLC-UHFFFAOYSA-N 356.883 4.371 50 50 FIGA O=C(COc1ccc(Cl)cc1Cl)N/N=C/CCc1ccccc1 5005808 BRKZKZBAMSMTIK-KEBDBYFISA-N 351.233 4.107 50 50 FIGA Cc1c(-c2ccccc2)n[nH]c1C(=O)N/N=C/c1ccc(Cl)cc1Cl 9088151 FXZAARABEDWZCB-UFFVCSGVSA-N 373.243 4.456 50 50 FIGA O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1cccnc1 25761517 PBOQBYYJTQYIDA-FSJBWODESA-N 365.820 4.078 50 50 FIGA CCCCCCCCCC(=O)NCC(=O)N/N=C/C=C/c1ccccc1 102294096 QNKFFLBKIARMFC-NLAJEHQSSA-N 357.498 4.059 50 50 FIGA Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(Br)c1 668358 GTLPWRSHLBDHEY-VXLYETTFSA-N 356.223 4.003 50 50 FIGA O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2ccccc2Cl)n[nH]1 4994974 YCWZDNIBWNVTHO-XZHCKZKCSA-N 350.809 4.159 50 50 FIGA CCCN(CCC)c1ccc(/C=N/NC(=O)CCc2ccccc2)cc1 1878487 VTSBKBBFTNLBMK-PTGBLXJZSA-N 351.494 4.396 50 50 FIGA N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)NCc1ccccc1 5073205 BNJMWQYUDWVLPK-VBKFSLOCSA-N 373.368 4.078 50 50 FIGA C=CCOc1ccc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1 4210782 PLSGIZCCAQSGNZ-LFVJCYFKSA-N 373.456 4.423 50 50 FIGA C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)NN=C1CCC(C(C)(C)C)CC1 4366695 BUCGDPGSTMYUPM-LSLKUGRBSA-N 361.442 4.071 50 50 FIGA N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c2[C@@H]1c1ccccc1F 5491347 GLBPEHNLDPSLFW-OAHLLOKOSA-N 366.783 4.087 50 50 FIGA O=C(CCl)N[C@@H](c1ccc(C(F)(F)F)nc1)c1cccc(Cl)c1 1875374595 AAFCUSSWANGCEU-CQSZACIVSA-N 363.166 4.198 50 50 FIGA Cc1ccsc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)C[C@H](c1ccccc1)C2 752495 ZLZQFGFWIBJCHO-KSSFIOAISA-N 362.454 4.265 50 50 FIGA O=C(N/N=C/c1ccccc1F)c1ccc(N2Cc3ccccc3C2)cc1 1189889 LKEZROHSPSWYSF-ZMOGYAJESA-N 359.404 4.110 50 50 FIGA COc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 3196158 JLLQDUMBBKQCNK-HZHRSRAPSA-N 360.413 4.038 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 706104 YWSZRAHHUHWDDC-VBKZILBWSA-N 360.388 4.034 50 50 FIGA O=C(N/N=C\c1c(O)ccc2ccccc12)c1cccc(Br)c1 13958743 GGGQAAIOJWUELQ-JAIQZWGSSA-N 369.218 4.072 50 50 FIGA CCCCCCCn1c(=O)c(C(=O)N/N=C(\C)CC)c(O)c2ccccc21 102264911 GBLKJSSGJZVGKO-PXLXIMEGSA-N 371.481 4.193 50 50 FIGA O=C(CCl)NC[C@@H](c1ccccc1)C1CCN(Cc2ccccc2)CC1 1875384228 MOQRYEFBUSNRHH-NRFANRHFSA-N 370.924 4.037 50 50 FIGA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(Cl)Cl 942095 NFQPOXZSVMYBLI-UHFFFAOYSA-N 358.246 4.334 50 50 FIGA CCOc1ccccc1-c1cc(C(=O)N/N=C/C(C)=C/c2ccccc2)[nH]n1 9110800 YXAHFYMMGLFWFT-DUQVRIEISA-N 374.444 4.295 50 50 FIGA COc1cc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc(OC)c1 100335346 HQSKCRDBFYFQFI-JQIJEIRASA-N 356.397 4.419 50 50 FIGA O=[N+]([O-])c1cc(Br)c(CBr)c(Br)c1 141149617 NILCPCAJZZCVRQ-UHFFFAOYSA-N 373.826 4.015 50 50 FIGA CC(C)(C)c1cc(C(=O)N/N=C/c2ccccc2O)c(O)c(C(C)(C)C)c1 4772036 LPTKARUWPFIBLG-YDZHTSKRSA-N 368.477 4.457 50 50 FIGA N#C/C(=C\c1cccn1Cc1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1 5042181 DWMWUWHKBDVPKW-FOWTUZBSSA-N 369.384 4.385 50 50 FIGA Cc1cc(/C=C(\C#N)C(=O)Nc2nncs2)c(C)n1C1CCCCC1 222047832 BTLQXVKVRHTDSB-OQLLNIDSSA-N 355.467 4.007 50 50 FIGA COC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1cccc(Cl)c1 4751321 SZFWVDRHCZEGFL-QGZVFWFLSA-N 354.793 4.095 50 50 FIGA N#C/C(=C\c1cccc(I)c1)c1nc2ccccc2[nH]1 4997459 JJWBHYNUOBAVDQ-XYOKQWHBSA-N 371.181 4.232 50 50 FIGA C/C(=N/NC(=O)c1cccs1)c1cccc(NC(=O)c2ccc(C)o2)c1 5795566 JHCHPLJKWQVICJ-BKUYFWCQSA-N 367.430 4.056 50 50 FIGA Cc1cc(C)cc(OCC(=O)N/N=C/c2c(Cl)cccc2Cl)c1 1234685 WLSKBTCFDUQXGY-AWQFTUOYSA-N 351.233 4.139 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1)c1ccc(O)cc1 39942841 VCZLWDIBPMMYAG-OEAKJJBVSA-N 370.412 4.090 50 50 FIGA CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3O)ccc21 671532 CXJNWTKRPDXYDP-OEAKJJBVSA-N 357.413 4.284 50 50 FIGA Cc1ccc(NCC(=O)N/N=C\c2ccc(-c3cccc(Cl)c3)o2)cc1 4982283 BQNWMTHRTVFEGR-FMCGGJTJSA-N 367.836 4.471 50 50 FIGA COc1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c(OC)c1 629308 HDDYCMPDTFLIKX-HXUWFJFHSA-N 358.397 4.075 50 50 FIGA O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccc3ccccc3c2)n[nH]1 5126134 ZDQCGXFKBZFKPL-YDZHTSKRSA-N 358.376 4.133 50 50 FIGA CC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1 2857039 FTEFRDPCRBJYBC-UHFFFAOYSA-N 373.412 4.023 50 50 FIGA C/C(=N\NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Br)cc1 4976297 UWLDXYQTIOCMMA-CIAFOILYSA-N 370.250 4.013 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(-c2ccccc2)o1 755518 CFSDQEZRYQLOOS-IBGZPJMESA-N 360.413 4.397 50 50 FIGA c1ccc([P+](C[C@@H]2CCCCN2)(c2ccccc2)c2ccccc2)cc1 101021439 YPVAGNZMXYBTBY-NRFANRHFSA-N 360.461 4.123 50 50 FIGA COc1ccc(OCc2ccc(/C=N/NC(=O)c3sccc3C)o2)cc1 1001991 IGBMIUDHJIZTMU-RGVLZGJSSA-N 370.430 4.001 50 50 FIGA CC(C)c1cc(C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)cs1 2743888 UVOREYDFPAEZJB-IFRROFPPSA-N 374.849 4.395 50 50 FIGA CC(C)[C@@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1 95713707 OUQSAXROROGQEE-QFIPXVFZSA-N 373.436 4.246 50 50 FIGA O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1 4335712 KPZOUYNXQNIIIH-BUVRLJJBSA-N 367.408 4.082 50 50 FIGA CC/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(Cl)cc1 687027 UPWQMMRMSJFMEZ-GZTJUZNOSA-N 355.619 4.240 50 50 FIGA CCCC1=C(C(=O)OCC)[C@H](c2ccc3ccccc3c2)C(C#N)=C(N)O1 727861 JJWRBFNGFLBUHW-LJQANCHMSA-N 362.429 4.265 50 50 FIGA CCn1c2ccccc2c2cc(/C=N/NC(=O)COc3ccccc3)ccc21 668199 KXOUXVZIJSWHQJ-BUVRLJJBSA-N 371.440 4.344 50 50 FIGA CCCCCOc1ccc(/C=N\NC(=O)COc2ccc(CC)cc2)cc1 32649986 WHDDQYFZWLJVGT-KQWNVCNZSA-N 368.477 4.347 50 50 FIGA O=C(Nc1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)[C@H](F)Cl 2325898489 HHKFGUOUSVKLQA-JTQLQIEISA-N 356.106 4.017 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 706123 DFLZIQUVHBAGSM-MGPUTAFESA-N 360.388 4.034 50 50 FIGA COc1ccc(/C=C/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1 2380787 BIEPCFKTWQJQTO-WSYLNHOOSA-N 359.834 4.243 50 50 FIGA O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccc([N+](=O)[O-])c1 824996 QHKQEDHRCOVWRN-RGVLZGJSSA-N 369.764 4.272 50 50 FIGA Cc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2ccc3ccccc3c2)cc1 13321774 BWNMUISFZKMKHC-ZVHZXABRSA-N 354.413 4.302 50 50 FIGA CC/C(=N\NC(=O)[C@]1(C)CC1(Cl)Cl)c1ccc(OC(C)C)cc1 17073743 GYGZDYHPCXBYOF-RZKQZQCBSA-N 357.281 4.288 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3cccc4ccccc34)[nH]n2)cc1 1827981 DMSIWZBCQQBQMC-OEAKJJBVSA-N 354.413 4.302 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 626057 KOZOLXHHPDTSAD-FOIQADDNSA-N 360.388 4.034 50 50 FIGA CCOc1ccc(C(=O)N/N=C(/C)c2ccc(Br)cc2)cc1 4964172 XHSGLEFOOBLJQP-UNOMPAQXSA-N 361.239 4.002 50 50 FIGA N#CC1=C(N)Oc2c(sc3ccccc23)[C@H]1c1ccc(Br)o1 708677 XFDLMTZQPYZPRQ-CYBMUJFWSA-N 373.231 4.475 50 50 FIGA COc1ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccnc4)c3C)[nH]c2c1 4755446 HXPYYANGHPBFMZ-YVLHZVERSA-N 369.428 4.438 50 50 FIGA CC[C@@H](C(=O)O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 17356992 MLKLIXQMIKTKSG-HNNXBMFYSA-N 357.173 4.171 50 50 FIGA COC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C(C)=O)[C@H]12 169833758 YKIFRDMKYMZAQA-FXZJEQNSSA-N 354.563 4.191 50 50 FIGA Cc1ccccc1OCC(=O)N/N=C/c1cccc(OCc2ccccc2)c1 670221 DOBRBQIMTOJNKF-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA COc1ccc(/C=N/NC(=O)c2sc3cc(OC)ccc3c2Cl)cc1 5675683 GKGFYRUXJLUFHO-KEBDBYFISA-N 374.849 4.336 50 50 FIGA CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1 859857 WKUCGXLRLJNWQX-UHFFFAOYSA-N 352.478 4.356 50 50 FIGA biogenic COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@H]2c1ccc(C(C)C)cc1 1426867 GVRWEMNDSZVKEN-MRXNPFEDSA-N 368.458 4.185 50 50 FIGA Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc(C)c3)cc2)cc1 4209394 XBXVSKLUMWRWDW-BUVRLJJBSA-N 372.424 4.287 50 50 FIGA CC(=O)OC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 257347232 ASCOKLYUNOZHLB-UAOWYBJRSA-N 358.478 4.224 50 50 FIGA Cc1cc(CNC(=O)[C@H](C)Cl)ccc1N(C(=O)OC(C)(C)C)C1CC1 1875364898 XOSGFYWJCMMVFR-ZDUSSCGKSA-N 366.889 4.142 50 50 FIGA N#Cc1ccc(NNC(=O)c2ccc3ccccc3c2)c(C(F)(F)F)c1 799750757 FGTBBNRPRPLLDQ-UHFFFAOYSA-N 355.319 4.487 50 50 FIGA Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)[nH]n1 18240606 TVIMOZKHPKMPAB-UFWORHAWSA-N 363.204 4.049 50 50 FIGA CCCOc1ccc(C(=O)N/N=C/c2ccccc2Br)cc1 2903353 USGNXXNHEVHCSQ-XDHOZWIPSA-N 361.239 4.002 50 50 FIGA O=C(N/N=C/c1ccccc1Cl)c1cc(-c2ccc(Cl)s2)n[nH]1 5483256 JFFKCOSVYNLAKK-QGMBQPNBSA-N 365.245 4.209 50 50 FIGA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)C#N)C1 2080792963 MUZZVNREAYPPFE-CYDYRLPTSA-N 357.494 4.136 50 50 FIGA Cc1ccc(CCc2ccc(C(=O)N[C@H](C#N)C(Cl)Cl)o2)cc1C 1857800254 BKXZGEQSWIDBLK-OAHLLOKOSA-N 365.260 4.107 50 50 FIGA COc1cc(/C(O)=C(\C#N)c2nc3ccccc3s2)cc(OC)c1OC 100317722 SSCIXHQEENTINV-ATVHPVEESA-N 368.414 4.272 50 50 FIGA Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[nH]n1 1192171 NRHQJWMZAGIMKR-UFWORHAWSA-N 363.204 4.049 50 50 FIGA Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2 826170 GEVKZGPEQJGUIW-FSJBWODESA-N 359.429 4.181 50 50 FIGA ICCCCCCCCI 6844566 KZDTZHQLABJVLE-UHFFFAOYSA-N 366.024 4.197 50 50 FIGA C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(-c2ccccc2)cc1 752507 WRCMHJVFRXGJOL-SPLOXXLWSA-N 356.425 4.414 50 50 FIGA O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1sc2ccccc2c1Cl 816641 PBEJQFDYKISZPH-GIJQJNRQSA-N 359.794 4.227 50 50 FIGA O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)s2)n[nH]1 5446498 IWWVMKMGUGGVLY-QGMBQPNBSA-N 365.245 4.209 50 50 FIGA C=CCc1cccc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)c1O 1214131 QVWWXTZNDHBEBM-WTJYETQFSA-N 374.440 4.192 50 50 FIGA O=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccccc1 2000014 IFKYKGJHXRRTER-YKIVCEQRSA-N 353.472 4.204 50 50 FIGA Cc1ccc(COc2ccc(C(=O)N/N=C/c3ccccc3O)cc2)cc1 4360640 WJUUUJPIDYAGNF-OEAKJJBVSA-N 360.413 4.044 50 50 FIGA O=C(CCn1c2c(c3ccccc31)CCCC2)N/N=C/c1cccs1 1469478 PHNNUJBJDIUZNW-KGENOOAVSA-N 351.475 4.122 50 50 FIGA Cc1ccc(COc2ccc(C(=O)N/N=C/c3cccs3)cc2)cc1 4360627 VHGNYUXIEZKAJB-FYJGNVAPSA-N 350.443 4.399 50 50 FIGA ICC1CN(C(c2ccccc2)c2ccccc2)C1 261506927 CMRGSYGLIJSXFC-UHFFFAOYSA-N 363.242 4.143 50 50 FIGA CCc1ccccc1NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 2793993 LZJIJTWBBXSQKS-CVEARBPZSA-N 373.909 4.024 50 50 FIGA FC(F)(F)C(F)(F)[C@@](F)(CCI)C(F)(F)F 95682086 AOJSNAHJSVDKPI-VKHMYHEASA-N 373.984 4.280 50 50 FIGA O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(Br)cc1 832991 BWCLUBIYAGZIIJ-UDWIEESQSA-N 353.219 4.366 50 50 FIGA COc1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)[C@@H](C)Cl)CCO2 1875363818 AVUKRSKYBRSDGQ-RDTXWAMCSA-N 359.853 4.175 50 50 FIGA Fc1ccc(/C(CCCCl)=N/NC(=S)NC2CCCCC2)cc1 17073552 WUKSDJPRSPHFCW-LTGZKZEYSA-N 355.910 4.346 50 50 FIGA COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1 59155662 HYMZAYGFKNNHDN-SSDVNMTOSA-N 350.340 4.241 50 50 FIGA in-vivo O=C(NCc1cccnc1Oc1cccc(C(F)(F)F)c1)[C@H](F)Cl 1875362151 SYJSGHGZTGJQHT-LBPRGKRZSA-N 362.710 4.043 50 50 FIGA N#C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccccc1 4952885 JOWXTLDTEQZVCE-QINSGFPZSA-N 359.341 4.400 50 50 FIGA C#CCn1cc(/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)c2ccccc21 4710536 FESVBTJNFATNPO-VKAVYKQESA-N 369.424 4.219 50 50 FIGA CCOc1ccc(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 3192032 UHQLXFCLWDZWCS-LFVJCYFKSA-N 374.440 4.428 50 50 FIGA Cc1ccc(COc2cccc(/C=N/NC(=O)c3cccc(O)c3)c2)cc1 13321734 LGFGTTUHOINNKR-OEAKJJBVSA-N 360.413 4.044 50 50 FIGA O=C1C(Cl)=C(Cl)C(Cl)(Cl)[C@H](Cl)[C@@]1(Cl)CCl 101021273 JKNVSBIZKPTEJS-PHDIDXHHSA-N 351.271 4.256 50 50 FIGA C[C@@H](Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccc2cccnc12 1210019 QKDUREBJHYCBEZ-FYHAJLKWSA-N 369.424 4.306 50 50 FIGA C/C(=N\NC(=O)CSc1nc2ccccc2[nH]1)c1ccc2ccccc2c1 4566735 SPLWHTCAIACZRJ-ZVHZXABRSA-N 374.469 4.349 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2cccs2)n[nH]1)c1cccc2ccccc12 17729823 QWEDOLYERPRXMN-FYJGNVAPSA-N 360.442 4.445 50 50 FIGA Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1 3097438 SDFZDDJXAQGBBL-BUVRLJJBSA-N 372.424 4.287 50 50 FIGA C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccc(Cl)s1 4610341 HTXNBQSOQPAKNW-LZYBPNLTSA-N 357.660 4.318 50 50 FIGA C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 12343205 BVALEHCYJBSZTG-PXLXIMEGSA-N 359.385 4.416 50 50 FIGA C[C@@H](Nc1cccc(Cl)c1)C(=O)N/N=C/c1ccc2ccccc2c1 1080347 SWMQVMUIIZZUDJ-CYGNYLSHSA-N 351.837 4.444 50 50 FIGA COc1ccccc1/C=N/NC(=O)c1cc(-c2cccc3ccccc23)n[nH]1 1788663 OIIPVKVXXSCGQZ-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA COc1cc(Br)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1O 4149544 NMJBMCLRMLTMAX-IZZDOVSWSA-N 370.206 4.104 50 50 FIGA CC1(C)OB(c2ccc(O[Si](C)(C)C(C)(C)C)c(Cl)n2)OC1(C)C 1772572662 NSINDIUBXHRCRV-UHFFFAOYSA-N 369.774 4.418 50 50 FIGA C/C(=N\NC(=O)COc1ccc2ccccc2c1)c1ccc(Cl)cc1 4951333 MYAGSXBNXBWFHH-HYARGMPZSA-N 352.821 4.412 50 50 FIGA O=C(NNC(=O)c1cc2c(ccc3ccccc32)o1)c1cccc(Cl)c1 5777315 JJLXMQCNFZUXMK-UHFFFAOYSA-N 364.788 4.314 50 50 FIGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2sc2ccccc32)c(OC)c1 897444 WINKIZVLRWLRCR-QGZVFWFLSA-N 364.426 4.137 50 50 FIGA O=C(N/N=C/c1ccco1)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1 5317615 WNRXOSMTSYZCFH-HYARGMPZSA-N 356.385 4.101 50 50 FIGA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)C#N)C1 253501920 MUZZVNREAYPPFE-ZDQRBUBASA-N 357.494 4.136 50 50 FIGA N#Cc1ccc(NNC(=O)c2ccc(Cl)cc2F)c(C(F)(F)F)c1 799749342 PAJNLPFKWSTFOM-UHFFFAOYSA-N 357.694 4.126 50 50 FIGA CCOCCSC1=C(C#N)[C@@H](c2ccc(CC)cc2)C(C(C)=O)=C(C)N1 2921887 HOLDCLXOYSFUNF-HXUWFJFHSA-N 370.518 4.304 50 50 FIGA CC1=C(C)C[C@H]2[C@H](I)[C@@H]([n+]3ccccc3)C[C@H]2C1 239284717 BYHALTHUNNBMHW-WCVJEAGWSA-N 354.255 4.085 50 50 FIGA N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccccc1Cl 1423108 VPCUQBJINNRQLU-OAHLLOKOSA-N 366.829 4.133 50 50 FIGA COc1cc(N2CCOCC2)ccc1/C=C(/C#N)c1cccc(Cl)c1 16319371 SBWYSSOPXAHDQG-BOPFTXTBSA-N 354.837 4.249 50 50 FIGA CCC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccccc1OCc1ccccc1 644033 GKWKXLRZICJUBU-QFIPXVFZSA-N 374.440 4.326 50 50 FIGA CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(F)cc2)n(-c2ccccc2)n1 1189918 JRHQXQRAKXTTGK-OEAKJJBVSA-N 364.424 4.073 50 50 FIGA CCc1ccccc1NC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2 6243715 UBHHSWFINRMWCK-UHFFFAOYSA-N 371.550 4.173 50 50 FIGA Cc1ccc(NC(=O)NNC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 4793384 QKXCFSBPLGCYBA-UHFFFAOYSA-N 367.236 4.468 50 50 FIGA CC(/C=C/C=C/c1ccccc1)=N\NC(=O)COc1ccccc1Cl 4964345 RNALPRHQSGXDIB-GLXVXHPQSA-N 354.837 4.481 50 50 FIGA O=C(CCl)Nc1c(Br)cc(Cl)cc1Br 5713121 VXVHDINHJSTGCQ-UHFFFAOYSA-N 361.848 4.042 50 50 FIGA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](O)(C#N)[C@@]4(C)CC[C@H]32)C1 253498768 RTAURWUNGUYMPA-PTRUQLRHSA-N 359.510 4.215 50 50 FIGA biogenic O=C(N/N=C/c1cccs1)c1cc(-c2ccncc2)nc2ccccc12 654226 ZJSJYTBMDDQSTP-LPYMAVHISA-N 358.426 4.122 50 50 FIGA CCCCOc1ccc(OCC(=O)N/N=C/C(C)=C\c2ccccc2)cc1 43761105 VWBLVHUCKDJJCK-SSBHQHRVSA-N 366.461 4.450 50 50 FIGA O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccccc1 1231431 KQXVNNSXFKCPRE-XDHOZWIPSA-N 350.334 4.010 50 50 FIGA CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 16693748 VXNDTFCTFNNRGD-GHXNOFRVSA-N 373.195 4.133 50 50 FIGA Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1 5126173 FEUPJGZICSIPCS-UFFVCSGVSA-N 373.243 4.456 50 50 FIGA FC(F)(F)c1ccc(CBr)c(I)c1 71260818 DOHGQLWLCHNEKB-UHFFFAOYSA-N 364.930 4.205 50 50 FIGA C[C@@]12CC3CC(C(=O)N/N=C/c4ccc([N+](=O)[O-])cc4)(C1)C[C@](C)(C3)C2 1192780 MJBMULBCAKZHFT-ZIUMUUAOSA-N 355.438 4.042 50 50 FIGA Cc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 3193758 WOTFRRUPECHEGR-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA CC(C)[C@@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1 100032521 YLTDAGUDQMIAST-NRFANRHFSA-N 360.417 4.306 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(Cl)c(Cl)c1 629603 YIEDPUAHKSIRTF-HNNXBMFYSA-N 363.244 4.444 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 1227955 AIVTUYXWQGVKCK-HXUWFJFHSA-N 358.397 4.294 50 50 FIGA N#CC1=C(N)Oc2c(ccc3cccnc23)[C@@H]1c1c(F)cccc1Cl 629598 HOYNCBIKXMWSHJ-HNNXBMFYSA-N 351.768 4.245 50 50 FIGA Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1Cl)C(C#N)=C(N)O2 632642 LEAGHODOBXATIE-GOSISDBHSA-N 362.820 4.052 50 50 FIGA O=C(N/N=C/c1cccs1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1 5125807 XGXUKHWCDXQNFZ-WSDLNYQXSA-N 372.453 4.154 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(C)cc1 4600144 COCYLHFVJKGNPN-FYJGNVAPSA-N 352.825 4.193 50 50 FIGA Cn1cccc1CC(=O)N/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2347254 WXFIVJWWGCIRDC-OEAKJJBVSA-N 369.509 4.019 50 50 FIGA CC(C)(C)C[C@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccccc3Cl)c2C1 5296136 LWASMCYJRQGPHT-AEOXGOBCSA-N 372.900 4.368 50 50 FIGA Cc1ccc(COc2ccc(C(=O)N/N=C/c3cccc(O)c3)cc2)cc1 4360557 HNXOKICLNCKRJA-OEAKJJBVSA-N 360.413 4.044 50 50 FIGA COc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1Br 4368375 CTNNZFKPYGPJIM-UKTHLTGXSA-N 368.234 4.409 50 50 FIGA Cc1ccc(NCC(=O)N/N=C\c2ccc(-c3ccccc3Cl)o2)cc1 4982289 FAGOKDOSPNTRGV-FMCGGJTJSA-N 367.836 4.471 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 2602782 KOZOLXHHPDTSAD-YWZLYKJASA-N 360.388 4.034 50 50 FIGA Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccccc2C(=O)O)o1 4722902 ITDVHQHSZRRFIE-QINSGFPZSA-N 372.380 4.499 50 50 FIGA O=C(NNc1nc(C(F)(F)F)nc2ccccc12)c1ccc(Cl)cc1 1404490 UIAMXLQJKMIONR-UHFFFAOYSA-N 366.730 4.059 50 50 FIGA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(O)C#N)C1 2080792964 MUZZVNREAYPPFE-LNQCWKBBSA-N 357.494 4.136 50 50 FIGA Cc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/c3ccccc3)cc12 863650 YLAWDQVUHPAEBA-FYJGNVAPSA-N 360.442 4.159 50 50 FIGA Cc1cccc(C)c1NC(=O)NNC(=O)c1ccc(Cl)cc1Cl 2143114 YEIXSKYXHXHPIH-UHFFFAOYSA-N 352.221 4.077 50 50 FIGA Cc1ccc(OCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1C 1228100 RUKWSOHHALXGLU-SSDVNMTOSA-N 367.836 4.034 50 50 FIGA C/C(CC(C)(C)c1ccc(C)o1)=N\NC(=O)Cc1c[nH]c2ccccc12 4064987 WPCDYFQMQXSBCS-OEAKJJBVSA-N 351.450 4.472 50 50 FIGA Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccc(Br)cc1 1228016 MELLAZATWLNJFB-VXLYETTFSA-N 356.223 4.003 50 50 FIGA COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1ccc(C(C)C)cc1 1426866 GVRWEMNDSZVKEN-INIZCTEOSA-N 368.458 4.185 50 50 FIGA CSc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 5297301 YFIATDHHLAWZLD-RGVLZGJSSA-N 370.865 4.216 50 50 FIGA O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)n[nH]1 819968 VPBXBSMGRWOQJH-KEBDBYFISA-N 359.216 4.147 50 50 FIGA C/C(=N\NC(=O)CCn1c2ccccc2c2ccccc21)c1ccc(O)cc1 4980899 SBSXUOPOPDODCG-LFVJCYFKSA-N 371.440 4.431 50 50 FIGA CCN(CC)c1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1 2089986 SDAWJELJXLAUJM-FYJGNVAPSA-N 355.507 4.237 50 50 FIGA O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc(Cl)cc1 2521943 GYILHDXKIXXTDC-UFWORHAWSA-N 357.624 4.176 50 50 FIGA C/C(=N\NC(=O)c1cc(O)ccc1O)c1ccc(C2CCCCC2)cc1 17073053 ZPKSBKSAFAURGW-HYARGMPZSA-N 352.434 4.300 50 50 FIGA CC(C)[C@@H]1C[C@H](CBr)O[C@]12O[C@H](c1ccccc1)[C@H](C)N2C 252452833 HGSSIETWJAFVCE-ITWBUVANSA-N 368.315 4.188 50 50 FIGA CCCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)C(C#N)=C(N)O2 4248294 RFVWBRSCAAEFQJ-IBGZPJMESA-N 374.419 4.182 50 50 FIGA O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=O)c1cccc(Cl)c1 1212444 IFEXOCXBILGCNQ-UHFFFAOYSA-N 364.832 4.011 50 50 FIGA Cc1scc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1-c1ccccc1 2784791 AZDNRHDWOYSIFZ-UFFVCSGVSA-N 364.426 4.216 50 50 FIGA CC(C)(C)c1ccc(/C=N/NC(=O)c2c[nH]nc2-c2cccs2)cc1 5297667 JFILFBIVGNSHHQ-RGVLZGJSSA-N 352.463 4.200 50 50 FIGA CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)O 100014018 YIBNHAJFJUQSRA-ZWAKLXPCSA-N 352.471 4.020 50 50 FIGA in-vitro CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@@H]1CCSS1 253397351 BKDAQYMCECFJMV-RCCFBDPRSA-N 370.628 4.423 50 50 FIGA biogenic N#Cc1ccc(NNC(=O)c2ccc(C(F)F)cc2)c(C(F)(F)F)c1 799750246 AYMCUHXLYAHANC-UHFFFAOYSA-N 355.266 4.272 50 50 FIGA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Cl)cc3n2)cc1C 2534309 WEUSYGXAMNKCFF-UHFFFAOYSA-N 353.731 4.411 50 50 FIGA CCOc1ccc(C(=O)N/N=C/c2cc3ccc(C)cc3nc2Cl)cc1 5673429 OOLCJZVQLHRRMO-WSDLNYQXSA-N 367.836 4.359 50 50 FIGA C/C(=N\NC(=O)c1ccc(Cl)cc1Cl)c1ccc(-n2ccnc2)cc1 20158977 ZFPTUXAJPQQZDJ-WSDLNYQXSA-N 373.243 4.333 50 50 FIGA FC(F)(F)c1ccc(I)c(CBr)c1 59796802 YEVQZPWSVWZAOB-UHFFFAOYSA-N 364.930 4.205 50 50 FIGA in-vitro CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1cccc(Cl)c1Cl 752474 BRHQAOIVZMRUMI-CYBMUJFWSA-N 367.232 4.028 50 50 FIGA CCCc1n[nH]c2c1[C@@H](c1ccc(-c3ccccc3)cc1)C(C#N)=C(N)O2 4613399 MCQNLRKJOWDYPD-IBGZPJMESA-N 356.429 4.247 50 50 FIGA CC(C)(C)C[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccc(Cl)cc3)c2C1 5295936 MFBIIABWYSTUQW-LVCXCXRVSA-N 372.900 4.368 50 50 FIGA CCCCSC1=C(C#N)[C@H](c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C)N1 2921992 HVRJMCIXBUWZCB-SFHVURJKSA-N 371.462 4.413 50 50 FIGA C/C(=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccc(N)cc1 12343085 ZDVWSAXPVASUBN-XBIXJXDHSA-N 369.468 4.115 50 50 FIGA Cc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)c1 4259514 FTPXIXSNRAFOPR-BUVRLJJBSA-N 372.424 4.287 50 50 FIGA O=C(N/N=C/c1c(Cl)cccc1Cl)c1cc(-c2cccs2)n[nH]1 9046634 MDSFJATWLMMKDC-QGMBQPNBSA-N 365.245 4.209 50 50 FIGA Cc1ccc(-c2n[nH]c3c2[C@H](CCc2ccccc2)C(C#N)=C(N)O3)cc1 1109649 FQUBKKVEENUBPO-QGZVFWFLSA-N 356.429 4.188 50 50 FIGA CC(C)Cc1ccc([C@H](C)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 1226850 FQKONMDIIKQQJK-PCXKXAPESA-N 353.422 4.047 50 50 FIGA Cc1ccc(Cn2nc(C)c(C(=O)N(C)CC(Cl)Cl)c2Cl)cc1 408518030 SEVCMXZHODDNRL-UHFFFAOYSA-N 374.699 4.077 50 50 FIGA C/C(=N\NC(=O)COc1ccc(C)cc1)c1ccc(Cl)c(Cl)c1 43763779 GSPKPNLSPBGWGF-UDWIEESQSA-N 351.233 4.221 50 50 FIGA COc1cccc(/C=N/NC(=O)c2cc(-c3cccc4ccccc34)n[nH]2)c1 1754640 ZXLANAYNKUVKDD-OEAKJJBVSA-N 370.412 4.002 50 50 FIGA COc1cccc(/C=N/NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)c1 4372561 OFLUDKRFCWGPCA-FLVDCRJSSA-N 374.440 4.280 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 626059 KOZOLXHHPDTSAD-MGPUTAFESA-N 360.388 4.034 50 50 FIGA COc1ccc(Br)c(/C=C(\C#N)C(=O)Nc2ccccc2C)c1 178527932 LUPVMEVVSNJKAH-NTEUORMPSA-N 371.234 4.312 50 50 FIGA CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(Cl)cc1 102294745 PQDLVWYIPZOKPB-HYARGMPZSA-N 365.905 4.047 50 50 FIGA CCc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2ccc(Cl)cc2)cc1 13369852 QPWAXROOBCBIQW-WSDLNYQXSA-N 352.825 4.056 50 50 FIGA N#Cc1ccc(NNC(=O)c2ccc(F)c(Cl)c2)c(C(F)(F)F)c1 799753705 ONTHOILXNUOQNQ-UHFFFAOYSA-N 357.694 4.126 50 50 FIGA CCCc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)C(C#N)=C(N)O2 1301682 QQLWXDZYHUHUMV-LJQANCHMSA-N 356.429 4.043 50 50 FIGA Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2 628023 WSQBOKWKTHPMRX-GOSISDBHSA-N 362.820 4.052 50 50 FIGA COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1nc2ccccc2[nH]1 4450436 BWZPRPICTJXEDK-WJDWOHSUSA-N 374.444 4.244 50 50 FIGA O=C(CSc1nc2ccccc2[nH]1)N/N=C/C(Cl)=C/c1ccccc1 12375738 YYGYXKKSLGUNQK-MCXKGUMDSA-N 370.865 4.037 50 50 FIGA CC(C)(C)[Si](O[C@H]1CCC(=O)[C@H](F)C1)(c1ccccc1)c1ccccc1 169807324 QPSJGTYAYBXFGD-FXAWDEMLSA-N 370.540 4.023 50 50 FIGA CC(=O)c1ccc(N2CC[C@H](CO[Si](C)(C)C(C)(C)C)C2)nc1F 169794145 NVDAGQQCTAXALU-AWEZNQCLSA-N 352.526 4.271 50 50 FIGA in-vitro C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](Br)[C@]2(C)CCC[C@@H]12 118924349 XGMAZWOOBBLYBZ-OWBKGRAYSA-N 369.343 4.333 50 50 FIGA Cc1ccccc1OCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1 1193105 OSHYZTVURKMMIT-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA CCOc1ccc(/C=N/NC(=O)c2cccc3ccccc23)c(OCC)c1 15934446 OWFJJOJYTRGQQE-HZHRSRAPSA-N 362.429 4.401 50 50 FIGA O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc2ccccc2cc1O 842461 IVAXOZBDCLFJFF-YDZHTSKRSA-N 356.381 4.168 50 50 FIGA O=C(Cc1cccc2ccccc12)N/N=C/C=C/c1cccc([N+](=O)[O-])c1 2903629 GPCDQJAYDSMOAV-CQBCOIIOSA-N 359.385 4.106 50 50 FIGA Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(=O)O)c3)o2)c1 2855362 IXPVBZFXBMLAQO-SFQUDFHCSA-N 372.380 4.499 50 50 FIGA CN(C)CCCN1C(c2ccccc2)=CC(=C(C#N)C#N)[C@@H]2CCCC[C@@H]21 170614300 WYAQOAGKCYOUFC-UNMCSNQZSA-N 360.505 4.197 50 50 FIGA N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@H]1c1c(F)cccc1Cl 718523 VVNNWBZQQDEGNY-GFCCVEGCSA-N 372.812 4.149 50 50 FIGA C#CCn1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc21 759476 KEJMXWAMYGJPBA-QINSGFPZSA-N 359.816 4.474 50 50 FIGA COc1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC 823073 LFWQQQGBNHKOSG-HXUWFJFHSA-N 358.397 4.075 50 50 FIGA C/C(=N\NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1)c1ccccc1O 8972521 FUCPBHIYOASHHC-OEAKJJBVSA-N 370.412 4.090 50 50 FIGA CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)NC(CCc2ccccc2)=N1 20069850 DUSQBYNQMDZENV-UHFFFAOYSA-N 361.289 4.282 50 50 FIGA O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)Nc1ccccc1 1051815 QYHQFTBKBSFEKX-PXLXIMEGSA-N 359.385 4.061 50 50 FIGA CN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1cc(Cl)cc(Cl)c1 4105354 ACDUJRCPHICPOG-ZHACJKMWSA-N 362.216 4.332 50 50 FIGA Cc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1 4282083 MUTPODWEQGIMBG-FYJGNVAPSA-N 364.426 4.040 50 50 FIGA O=C(N/N=C/c1ccccc1F)c1ccc(COc2ccccc2Cl)o1 663078 MMPFNQWLVPEDRC-SSDVNMTOSA-N 372.783 4.415 50 50 FIGA O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1n[nH]c2c1CCCC2 946160 NABWSHSFQYVYSQ-ZVHZXABRSA-N 368.440 4.359 50 50 FIGA Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(Cl)c1)C(C#N)=C(N)O2 639223 GEQGUICFTZEXTA-SFHVURJKSA-N 362.820 4.052 50 50 FIGA O=C(N/N=C/c1cccc(Cl)c1Cl)c1c[nH]nc1-c1cccs1 5297664 ASCFODQEJKDOBC-CNHKJKLMSA-N 365.245 4.209 50 50 FIGA O=C1CCCc2cc3c(cc21)OCc1cc([C@H](O)CBr)ccc1-3 149975618 JQKKCRJDFAHNBB-GOSISDBHSA-N 373.246 4.193 50 50 FIGA N#C/C(=C/c1ccc(I)cc1)c1nc2ccccc2[nH]1 5042131 YKUJXMMGEUIXLV-XFXZXTDPSA-N 371.181 4.232 50 50 FIGA CC(=O)OC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347229 ASCOKLYUNOZHLB-MGNVCTHBSA-N 358.478 4.224 50 50 FIGA Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(Cl)Cl)c2)cc1 2143239 PZNOINJPHZXJFG-UHFFFAOYSA-N 351.233 4.298 50 50 FIGA C/C(=N\NC(=O)CCC(=O)Nc1cccc2ccccc12)c1ccccc1 5516923 QJGJCDCNVIRGMZ-LFVJCYFKSA-N 359.429 4.099 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/C(Cl)=C/c3ccccc3)[nH]n2)cc1 3903176 HCCBBHSQCWPNBD-HOCVSBDUSA-N 364.836 4.381 50 50 FIGA COc1ccc(/C(C#N)=C/c2cccc(Oc3ncccn3)c2)cc1OC 1384388 OJRGLZPRBSNJED-GZTJUZNOSA-N 359.385 4.350 50 50 FIGA CCCCCCc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCC3)cc1 4285186 BMPKOXSAQXZPCM-PXLXIMEGSA-N 352.482 4.175 50 50 FIGA Cc1ccc(S(=O)(=O)OC[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1 169900089 RMSGBSHWVCGDTD-OAHLLOKOSA-N 358.576 4.358 50 50 FIGA in-vitro CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(Cl)cc1Cl 752402 USOYXEZRLMPDKK-CQSZACIVSA-N 367.232 4.028 50 50 FIGA C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccc(Br)cc1 4991810 JTZKAJKQXGIMHB-VCHYOVAHSA-N 351.631 4.257 50 50 FIGA Cc1cc(Cl)cc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)c1 799752683 RIPHZEXMTAPXKZ-UHFFFAOYSA-N 353.731 4.296 50 50 FIGA CCC1(CNC(=O)NNC(=O)Nc2ccc(Cl)cc2)CCCCC1 1478385626 FDQPHUSYIARIER-UHFFFAOYSA-N 352.866 4.036 50 50 FIGA CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1C1OCCO1 100046855 RFRATLDMKKDGCA-UHFFFAOYSA-N 363.417 4.046 50 50 FIGA OB(O)c1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1 169744724 MWCRTDZVBDXDOL-UHFFFAOYSA-N 363.225 4.131 50 50 FIGA CCCCOc1ccc(/C=N/NC(=O)COc2ccc(CCC)cc2)cc1 3167617 PVWOCCPVOCRLPI-XQNSMLJCSA-N 368.477 4.347 50 50 FIGA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI 95681794 CXHFIVFPHDGZIS-UHFFFAOYSA-N 373.984 4.280 50 50 FIGA in-vitro N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1cccc2ccccc12 714555 WLYHHLMMWMBERB-IBGZPJMESA-N 366.376 4.164 50 50 FIGA C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(Br)s1 650474 AHBRTHNIWOCLBB-OVCLIPMQSA-N 357.298 4.343 50 50 FIGA CC(C)[Si](O[C@@H]1CNC[C@H](O)[C@H]1c1ccc(O)cc1)(C(C)C)C(C)C 169958918 XHWBYYAUFKGLBF-XUVXKRRUSA-N 365.590 4.001 50 50 FIGA O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccccc2)nc2ccccc12 1230468 BAJHGRAPNVSCOS-BUVRLJJBSA-N 367.408 4.371 50 50 FIGA O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 2141528 NOQSZGHFPRKZKZ-UHFFFAOYSA-N 358.612 4.113 50 50 FIGA [C-]#[N+][C@@H](c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 95686545 DVWQTDDROHVAFJ-OAHLLOKOSA-N 350.237 4.149 50 50 FIGA CC1=C(Sc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C(C#N)=C(N)O1 22108802 CQYFNXQOBYDLOF-KRWDZBQOSA-N 365.414 4.426 50 50 FIGA O=C1C(Cl)=C(Cl)C(Cl)(Cl)[C@@H](Cl)[C@@]1(Cl)CCl 101021278 JKNVSBIZKPTEJS-NTSWFWBYSA-N 351.271 4.256 50 50 FIGA C/C(=N\NC(=O)[C@@H]1[C@H]2CCC=CCC[C@H]21)c1ccc(Br)cc1 257373048 XXFRCUJHYHFFDP-TVSYNWQNSA-N 361.283 4.282 50 50 FIGA Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc(N3CCCCC3)cc2)cc1 2562088 IAOHIAFSGKZAHD-RCCKNPSSSA-N 366.486 4.324 50 50 FIGA COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(Br)s1 2749314 BNDOOIRDYUVUSB-CSKARUKUSA-N 363.236 4.065 50 50 FIGA Cc1ccc(COc2ccc(/C=N/NC(=O)COc3ccccc3)cc2)cc1 4302952 SCDZKGBOSKZCTH-BUVRLJJBSA-N 374.440 4.103 50 50 FIGA CCCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(C)o1 102294691 FWIYFYRSJICMHE-PXLXIMEGSA-N 363.502 4.075 50 50 FIGA CCCCOc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 2190111 YFJUDGGKFCIXIC-WXUSHSQQSA-N 374.868 4.437 50 50 FIGA Cc1ccccc1C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1 2520098 DGYWQYUZQIRMOE-BUVRLJJBSA-N 372.424 4.287 50 50 FIGA O=C(N/N=C(/CCSc1ccccc1)c1ccc(F)cc1)[C@H]1CCCO1 222169312 RKUNUBXLKLJIKF-SBOLGIJOSA-N 372.465 4.007 50 50 FIGA Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccccc1)C(C#N)=C(N)O2 629565 WYXZLCKRPBLJNI-GOSISDBHSA-N 362.820 4.052 50 50 FIGA Cc1ccc(/C(=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 1225964 UEUXGMDLSKFBFS-LSDHQDQOSA-N 359.385 4.086 50 50 FIGA CCOc1ccccc1C(=O)N/N=C/c1cc2ccc(C)cc2nc1Cl 5673792 OVJGLWHVNPFBRS-WSDLNYQXSA-N 367.836 4.359 50 50 FIGA N#C/C(=C\c1ccc(O)c(O)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 5008894 AJIMTNLRXJOAQZ-AWNIVKPZSA-N 365.370 4.194 50 50 FIGA O=C(CNc1cccc(Cl)c1)N/N=C/c1ccc(Cl)cc1Cl 5671203 UPWNNKHRKWUMNU-DNTJNYDQSA-N 356.640 4.209 50 50 FIGA O=C(N/N=C/c1ccccc1OCc1ccccc1Cl)c1ccccn1 2325809647 UCUNJDXVPSOBIP-YDZHTSKRSA-N 365.820 4.078 50 50 FIGA COc1ccccc1/C=N/NC(=O)CCn1c2ccccc2c2ccccc21 6389325 LNBHQLOXJGNMMN-LFVJCYFKSA-N 371.440 4.344 50 50 FIGA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](Br)C2=O 25724183 CWVMWSZEMZOUPC-RWUIUEHLSA-N 369.343 4.333 50 50 FIGA COc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1 4372899 OXUKTOFVXDPLRT-MXJLDLDKSA-N 374.440 4.280 50 50 FIGA N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1CCC1CCCCC1 630747 RWLJMISHWCKATP-CQSZACIVSA-N 350.418 4.323 50 50 FIGA O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2ccccc2c1Cl 822252 IJJXIFREZJKECK-UFWORHAWSA-N 358.806 4.047 50 50 FIGA CCc1ccccc1NC(=S)NNC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 2793994 LZJIJTWBBXSQKS-HZPDHXFCSA-N 373.909 4.024 50 50 FIGA Cc1ccc(NCC(=O)N/N=C\c2ccc(OCc3ccccc3)cc2)cc1 32606296 IZBZFROTWOCRDZ-MYYYXRDXSA-N 373.456 4.136 50 50 FIGA O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 72399526 CPVNCBJFUQQXSU-UHFFFAOYSA-O 363.417 4.235 50 50 FIGA in-vitro N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@H]1c1ccc(Cl)s1 5130184 QXYJTWBEDOSUQJ-CYBMUJFWSA-N 354.822 4.010 50 50 FIGA Cc1scc(C(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)c1C 1117781 PHQSQQILFFGRQF-UHFFFAOYSA-N 373.425 4.015 50 50 FIGA O=C(COc1ccccc1Cl)N/N=C/c1ccc(Cl)cc1Cl 2565360 CNUUKFXEWVXWSO-UFWORHAWSA-N 357.624 4.176 50 50 FIGA N#C/C(=C/c1cccc(I)c1)c1ccc(C#N)cc1 16399193 DVCNPRVBYHYXLW-NVNXTCNLSA-N 356.166 4.227 50 50 FIGA O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1 710705 DPZAXVKAUQJAIW-XDHOZWIPSA-N 350.334 4.010 50 50 FIGA Cc1cc(Cl)ccc1C(=O)NNc1ccc(C#N)cc1C(F)(F)F 799751634 QNEHMDNGXLSVEE-UHFFFAOYSA-N 353.731 4.296 50 50 FIGA O=C(Cc1cccc2ccccc12)N/N=C/c1cccc(Br)c1 1215436 VCKXMLVXBKZRED-FYJGNVAPSA-N 367.246 4.295 50 50 FIGA CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cs1 2749374 NZVDEAQISIWTDZ-NGYBGAFCSA-N 350.827 4.018 50 50 FIGA O=C(CCl)N1N=C(c2ccc3c(c2)CCCC3)C[C@H]1c1ccccc1 45067888 AACHVGRAKULWNR-FQEVSTJZSA-N 352.865 4.482 50 50 FIGA CCCCOc1c(/C=C(/C#N)S(=O)(=O)c2ccccc2)cccc1OC 31783688 MPOWYABAPAZJJW-JXAWBTAJSA-N 371.458 4.212 50 50 FIGA N#C/C(=C/c1cccn1-c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1 4978943 BEUXEBNKTIFTJR-KAMYIIQDSA-N 355.357 4.326 50 50 FIGA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Cl)cc3n2)s1 2534310 OZXCYCLMBRYTAN-UHFFFAOYSA-N 359.760 4.418 50 50 FIGA CCOc1ccc(Br)cc1C(=O)N/N=C/C=C/c1ccccc1 2388534 YVXZDPPSENBXKZ-XCHVBMRISA-N 373.250 4.277 50 50 FIGA COc1cccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1Cl 25694806 LVWWMVIJDYPMJR-KRWDZBQOSA-N 356.853 4.476 50 50 FIGA Cc1cccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 752684 VQBVZTXGATVOTH-UTKZUKDTSA-N 356.425 4.204 50 50 FIGA Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccc(F)cc3)cc2)cc1 2533937 DFWPDCWRUNMNTD-ZVHZXABRSA-N 362.404 4.477 50 50 FIGA CC(=O)OC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347230 ASCOKLYUNOZHLB-NVLJRBADSA-N 358.478 4.224 50 50 FIGA O=C(NNC(=O)c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 705540 ICZUKJRZAXDKET-UHFFFAOYSA-N 350.805 4.082 50 50 FIGA COc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1OC 816658 VKJUQMARNHXFEJ-KEBDBYFISA-N 374.849 4.336 50 50 FIGA O=C(N/N=C/c1c(O)ccc2ccccc12)NC12CC3CC(CC(C3)C1)C2 4031877 RWPDIDHOQPKBHT-YDZHTSKRSA-N 363.461 4.147 50 50 FIGA CCOc1ccc(-c2cc(C(=O)N/N=C/C(C)=C/c3ccccc3)[nH]n2)cc1 1197056 ROOUHGVSAKBBQM-DUQVRIEISA-N 374.444 4.295 50 50 FIGA Cn1cccc1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12 1476767 FFNXRCJWXIWPEY-HZHRSRAPSA-N 354.413 4.004 50 50 FIGA CC(C)c1ccc(/C=N/NC(=O)c2n[nH]c3c2CCc2ccccc2-3)cc1 6186914 JBRRJOUSYBTZLL-YDZHTSKRSA-N 358.445 4.063 50 50 FIGA C/C(Cc1ccccc1)=N\NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 1217648 CTQOWAXNPGIIBU-LNOXHEFASA-N 365.260 4.496 50 50 FIGA O=C(COc1ccc(Cl)cc1)N/N=C/c1cc2ccccc2nc1Cl 3101520 GSUBZZBJIRKQAX-UFFVCSGVSA-N 374.227 4.071 50 50 FIGA O=C(NCCCBr)OCC1c2ccccc2-c2ccccc21 25759260 XWBHEIFHCNVXPS-UHFFFAOYSA-N 360.251 4.310 50 50 FIGA O=C(c1c(Cl)ccc(F)c1Cl)C(Br)Br 97972941 QDBPMFHZLCJGNG-UHFFFAOYSA-N 364.823 4.431 50 50 FIGA CC(C)(C#N)c1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1 799749068 LPEUTPZEAUNTCJ-UHFFFAOYSA-N 372.350 4.135 50 50 FIGA CC(C)c1cc(C(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)cs1 17073597 WWGVOEJHNHQOKR-ZVBGSRNCSA-N 356.426 4.165 50 50 FIGA CCOC(=O)Cn1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc21 5028254 VACRYZCHNSVAFJ-RVDMUPIBSA-N 370.412 4.145 50 50 FIGA CC(C)Cc1ccc([C@@H](C)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 1226848 FQKONMDIIKQQJK-NWGMWSOJSA-N 353.422 4.047 50 50 FIGA CS/C(Nc1cccc(Cl)c1)=C(/C#N)S(=O)(=O)c1ccccc1 5353601 SFNPKJBUITUZOS-NXVVXOECSA-N 364.879 4.281 50 50 FIGA C/C(=N\NC(=O)COc1ccc(-c2ccccc2)cc1)c1cccs1 12343134 DKLXHAIBNJSLJG-RCCKNPSSSA-N 350.443 4.334 50 50 FIGA O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1ccc(F)cc1 13208450 IGFLYMZQHVUQKD-BUVRLJJBSA-N 359.404 4.474 50 50 FIGA CC1(C)CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=NN1 100694480 AQHLHPBZSAWSSF-UHFFFAOYSA-N 359.433 4.066 50 50 FIGA N#CC1=C(N)N2C(=C(C#N)[C@@H]1c1ccc(Cl)cc1)Sc1ccccc12 753601 HPPFVXUHESWHDV-QGZVFWFLSA-N 362.845 4.479 50 50 FIGA biogenic CC(C)[C@H]1C[C@@H](CBr)O[C@@]12O[C@@H](c1ccccc1)[C@@H](C)N2C 221699215 HGSSIETWJAFVCE-REEYDVFISA-N 368.315 4.188 50 50 FIGA O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Br)cc1 1051944 MMLZQMDCFSUNHO-FYJGNVAPSA-N 367.246 4.295 50 50 FIGA CCc1ccc(-c2cc(C(=O)N/N=C/c3c(C)[nH]c4ccccc34)[nH]n2)cc1 1252472 WLKGCFZSDHYKFK-YDZHTSKRSA-N 371.444 4.193 50 50 FIGA C/C(=N\O)c1cc(C2CCCCC2)ccc1OC[C@@H](O)CBr 5370729 NJZFQHQHZQWRFJ-UZUMKDMXSA-N 370.287 4.067 50 50 FIGA COc1ccc(/C=N/NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 6642449 HBELKGXNSNDDBV-KEBDBYFISA-N 371.849 4.236 50 50 FIGA Cc1ccccc1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1 5126136 PBDLRJKGAPUMCK-OEAKJJBVSA-N 354.413 4.302 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(Cl)cc1Cl 2700184 BFRHMJODPKAZTH-OAHLLOKOSA-N 363.244 4.444 50 50 FIGA COC(=O)c1ccccc1Oc1ccc(NC(=O)C(C)(C)CCl)cc1 6159461 RZYYWEWDCWHDNZ-UHFFFAOYSA-N 361.825 4.469 50 50 FIGA N#C/C(=C\c1ccc(O)c(O)c1)c1nc(-c2ccc3c(c2)OCO3)cs1 5008800 DOIDXSUQTWYJMD-WLRTZDKTSA-N 364.382 4.014 50 50 FIGA Cc1ccc(COc2ccc(/C=N/NC(=O)Cc3ccccc3)cc2)cc1 4327002 OLGOKDCQPFSIRD-LFVJCYFKSA-N 358.441 4.267 50 50 FIGA N#Cc1ccc(NNC(=O)c2ccc(Cl)c(F)c2)c(C(F)(F)F)c1 799747181 ZHUNOMIFLAIZMG-UHFFFAOYSA-N 357.694 4.126 50 50 FIGA N#Cc1ccc(NNC(=O)c2cc(F)cc(Cl)c2)c(C(F)(F)F)c1 799749600 WFOWCYFOKRURES-UHFFFAOYSA-N 357.694 4.126 50 50 FIGA Cc1ccc(/C=N/NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1 6546948 NVMYIMBQHQSCNR-YDZHTSKRSA-N 372.453 4.431 50 50 FIGA COc1cc(/C=C(\C#N)C(N)=S)ccc1OCc1ccccc1Cl 2884863 CAIJONVNXKXCRY-RIYZIHGNSA-N 358.850 4.121 50 50 FIGA COc1ccc(/C=N\NC(=O)c2ccccc2)cc1COc1ccccc1 32578304 FPIOSIVWBQBWTE-HAHDFKILSA-N 360.413 4.038 50 50 FIGA C=C[C@@]1(O)CO[C@@H](c2ccccc2)O[C@H]1CCO[Si](C)(C)C(C)(C)C 169835266 STYXEVACKHIQTG-NLWGTHIKSA-N 364.558 4.430 50 50 FIGA O=C(N/N=C/c1ccccc1Br)c1csc2ccccc12 659805 JNHQCMBSQSGETK-GIJQJNRQSA-N 359.248 4.428 50 50 FIGA CC(C)(C)c1n[nH]c2c1[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2 5018182 LFUUOKYEOYSMGS-LLVKDONJSA-N 363.248 4.232 50 50 FIGA CN(NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)c1ccncc1 2325860956 ZWXYJQXGXPDRRH-WVKNIADZSA-N 361.489 4.087 50 50 FIGA N#C/C(=C\c1ccc([N+](=O)[O-])c(Br)c1)c1ccc([N+](=O)[O-])cc1 2932169 VELURODAWYOJLH-KPKJPENVSA-N 374.150 4.330 50 50 FIGA COc1ccc(COCP(=O)(c2ccccc2)c2ccccc2)cc1 101093158 MSTWXPAWLQKFJM-UHFFFAOYSA-N 352.370 4.183 50 50 FIGA CC[C@@H](I)CC(F)(C(F)(F)F)C(F)(F)F 2530924 NTSRCUPQQLEWOP-SCSAIBSYSA-N 352.031 4.423 50 50 FIGA COc1ccc(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 731298 JHPSYXLRKTYURE-HZHRSRAPSA-N 360.413 4.038 50 50 FIGA N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc2ccccc2c1 822981 FNXPZPLXZHNXJA-LJQANCHMSA-N 366.376 4.164 50 50 FIGA Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C(C)C)cc3)[nH]n2)s1 9008259 OWJXFVDWWXPVME-RGVLZGJSSA-N 352.463 4.334 50 50 FIGA N#CC1=C(N)Oc2c(sc3ccccc23)[C@@H]1c1ccc(Br)o1 708678 XFDLMTZQPYZPRQ-ZDUSSCGKSA-N 373.231 4.475 50 50 FIGA CCCc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)C(C#N)=C(N)O2 1301683 QQLWXDZYHUHUMV-IBGZPJMESA-N 356.429 4.043 50 50 FIGA Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccs3)cc2)cc1 4229672 JXVDLNIGENNVEB-FYJGNVAPSA-N 364.426 4.040 50 50 FIGA C/C(=N\NC(=O)CCn1c2c(c3ccccc31)CCCC2)c1ccccc1 33340694 IBPSHCHMQXNHON-JJIBRWJFSA-N 359.473 4.451 50 50 FIGA Cc1cc(-n2c(C)cc(/C=C(\C#N)C(=O)c3ccc(F)c(F)c3)c2C)no1 222146270 AKIOAVLIWIRHHU-LZYBPNLTSA-N 367.355 4.459 50 50 FIGA O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1202751 IZAYXZSXHISHBR-CIAFOILYSA-N 367.792 4.094 50 50 FIGA N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 643762 LIISWOMGXUONAA-SFHVURJKSA-N 366.804 4.415 50 50 FIGA CC(/C=C/c1ccccc1)=N\NC(=O)COc1ccc(Br)cc1 12582602 IMZAMHWOOXJFFU-BSNOEWQHSA-N 373.250 4.033 50 50 FIGA O=C(CNc1ccc(Cl)cc1Br)NN=C1CCCCCC1 1230723 LAFOQJIQBVHTAX-UHFFFAOYSA-N 372.694 4.341 50 50 FIGA O=C(N[C@@H](Sc1ccccc1)C(Cl)(Cl)Cl)C(Cl)Cl 3129813 GXCPJIPAIAXMTM-VIFPVBQESA-N 367.512 4.395 50 50 FIGA N#Cc1ccc(NNC(=O)c2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1 799750432 GWRRVJFPTHCNGN-UHFFFAOYSA-N 373.256 4.353 50 50 FIGA N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@H]1c1cccc(Cl)c1 5409186 BCPATQMKTBMPRV-ZDUSSCGKSA-N 354.822 4.010 50 50 FIGA C[C@@H](NC(=O)/C(C#N)=C\c1ccc(F)c(Br)c1)c1ccccc1 210991348 MPLQGKGHTOPAJO-CDCQXCROSA-N 373.225 4.373 50 50 FIGA O=C(N/N=C/c1cc(Br)ccc1O)c1cccc2ccccc12 1228393 KTFYCHFLPGLYPO-RGVLZGJSSA-N 369.218 4.072 50 50 FIGA O=C(COc1ccccc1Cl)N/N=C/c1cccc(Cl)c1Cl 5717563 FQEZIKUNYZAUDC-UFWORHAWSA-N 357.624 4.176 50 50 FIGA CC1(C)COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1 196198336 HRMFZCLQIYDDQE-UHFFFAOYSA-N 359.409 4.000 50 50 FIGA O=C(CCl)N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1 1875384513 RJOLALCPLISWGP-AWEZNQCLSA-N 363.166 4.198 50 50 FIGA N#CC1=C(N)Oc2c(ccc3cccnc23)[C@H]1c1c(F)cccc1Cl 629601 HOYNCBIKXMWSHJ-OAHLLOKOSA-N 351.768 4.245 50 50 FIGA O=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccccc1 824986 HNNPFDXOMRZAJL-UDWIEESQSA-N 369.218 4.473 50 50 FIGA Cc1cc(C)c(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1C 5042423 KCAPSKJVEFJSSE-WOJGMQOQSA-N 353.429 4.316 50 50 FIGA COc1ccc(-c2nn(Cc3ccccc3)cc2C=C(C#N)C#N)cc1OC 7351433 JKOADCSZEHPXHR-UHFFFAOYSA-N 370.412 4.046 50 50 FIGA CCCOc1ccc(/C(CC)=N/NC(=O)[C@]2(C)CC2(Cl)Cl)cc1 17073745 FONNOKVSIHTJJW-RZKQZQCBSA-N 357.281 4.290 50 50 FIGA CCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3)[nH]n2)cc1 5126187 OXFAJRNIBJYRQZ-CIAFOILYSA-N 352.825 4.056 50 50 FIGA O=C(COc1ccccc1Cl)N/N=C/c1cc(Cl)cc(Cl)c1 43761361 HRZPTMOECKYSOW-UFWORHAWSA-N 357.624 4.176 50 50 FIGA CCOc1ccccc1/C=N/NC(=O)COc1ccc(-c2ccccc2)cc1 4365955 BDOMLAGXTMGZRL-LFVJCYFKSA-N 374.440 4.281 50 50 FIGA CCOc1ccccc1/C=N/NC(=O)COc1cc(C)ccc1C(C)C 1054424 BAYZFSYTWLUYHQ-LPYMAVHISA-N 354.450 4.046 50 50 FIGA C=CCOc1ccccc1/C=N/NC(=O)COc1cc(C(C)C)ccc1C 3162140 JZFNJGYNGKENOJ-OEAKJJBVSA-N 366.461 4.212 50 50 FIGA FC(F)(F)c1ccc(CBr)cc1I 169795577 JMEZQPBWYYKMDA-UHFFFAOYSA-N 364.930 4.205 50 50 FIGA CCCCOc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2)cc1 3096814 HQMHPIOLOHBFCY-FYJGNVAPSA-N 360.841 4.048 50 50 FIGA O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)n[nH]1 1196797 DIUCMJIBFRGSQE-KEBDBYFISA-N 359.216 4.147 50 50 FIGA Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3C)cc2)c1 2553794 KDZPXMZDDSICNN-BUVRLJJBSA-N 372.424 4.287 50 50 FIGA O=C(Cc1cccc2ccccc12)N/N=C/C=C/c1ccc([N+](=O)[O-])cc1 4956875 XSKUFSPOBCFORE-JZILYMMXSA-N 359.385 4.106 50 50 FIGA CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(Cl)c(Cl)c1 752538 ICHUXEGXFXRZMN-CQSZACIVSA-N 367.232 4.028 50 50 FIGA C/C(=N\NC(=O)CCC(=O)Nc1ccc(Cl)cc1C)c1ccc(C)cc1 4751041 KZPASTGMPJRDAP-HZHRSRAPSA-N 371.868 4.216 50 50 FIGA O=C1C(Cl)=C(Cl)C(Cl)(Cl)[C@@H](Cl)[C@]1(Cl)CCl 101021280 JKNVSBIZKPTEJS-WDSKDSINSA-N 351.271 4.256 50 50 FIGA CCc1ccc(-c2n[nH]cc2/C=C(/C#N)C(=O)Nc2ccccc2OC)cc1 17076237 LEDNLNNMVXOEFZ-ATVHPVEESA-N 372.428 4.193 50 50 FIGA O=C(N/N=C/c1cccc2ccccc12)c1n[nH]c2c1CCc1ccccc1-2 9008729 NESHGFHUWBJMFD-ZVHZXABRSA-N 366.424 4.092 50 50 FIGA C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccc(-c2ccccc2)cc1 4976178 GEGQNTSYWWNYAM-OLCUMFGGSA-N 372.424 4.034 50 50 FIGA CCCCc1[nH]nc2c1[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2 5042261 NDNYZUIHIRHDFK-CQSZACIVSA-N 363.248 4.277 50 50 FIGA CC(C)Cc1ccc([C@H](C)C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 2831278 FRTJKTZDPVCLND-BDFKGGEMSA-N 351.494 4.205 50 50 FIGA O=C(N[C@H](Sc1ccccc1)C(Cl)(Cl)Cl)C(Cl)Cl 3129814 GXCPJIPAIAXMTM-SECBINFHSA-N 367.512 4.395 50 50 FIGA CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(OCCCF)cc2)cc1 4060660 MENOYZNZRJKLAK-HZHRSRAPSA-N 356.441 4.486 50 50 FIGA CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1cc(C)sc1C 4722084 BTLFKNAUQVTCTR-AWEZNQCLSA-N 374.487 4.130 50 50 FIGA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C#N)C1 118913603 RTAURWUNGUYMPA-JHSHEYHPSA-N 359.510 4.215 50 50 FIGA [C-]#[N+][C@@H](c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 95686549 AMMDZRMHSZRYRW-OAHLLOKOSA-N 350.237 4.149 50 50 FIGA in-vitro O=C(Cl)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 101180520 DJPLGLGNPSNZFI-UHFFFAOYSA-N 369.808 4.356 50 50 FIGA FC(F)(F)c1cc(I)cc(CBr)c1 238568451 SSBWCUOPXYPYNB-UHFFFAOYSA-N 364.930 4.205 50 50 FIGA CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2C=C[C@@H]3[C@H](CCO)[C@H](C=O)C[C@H]3[C@H]2C1 257356787 KGFYSGMERZKIIO-SLLBGGHUSA-N 364.602 4.423 50 50 FIGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(-c2ccccc2)o1 755517 CFSDQEZRYQLOOS-LJQANCHMSA-N 360.413 4.397 50 50 FIGA O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C1CC1 6829737 FJWCYMFHZYEULL-WSDLNYQXSA-N 364.836 4.053 50 50 FIGA CSc1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1 799752502 NKUKSUQOTAPCNT-UHFFFAOYSA-N 351.353 4.056 50 50 FIGA CC(C)(C)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)cc1 945535 STGRNGHYJMCHKJ-CIAFOILYSA-N 366.490 4.103 50 50 FIGA O=C(N/N=C/c1c2ccccc2cc2ccccc12)[C@H](O)c1ccccc1 711169 NSKYXQIKQSACJE-VCOZGABYSA-N 354.409 4.177 50 50 FIGA Cc1ccc(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)s1 1002528 WWSMHXNBYPBVNZ-FYJGNVAPSA-N 350.443 4.399 50 50 FIGA CCc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 752593 IQGBGZLCYRIOFS-GCJKJVERSA-N 370.452 4.457 50 50 FIGA COc1cccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1Cl 25694802 LVWWMVIJDYPMJR-QGZVFWFLSA-N 356.853 4.476 50 50 FIGA [C-]#[N+][C@H](c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 95686548 AMMDZRMHSZRYRW-HNNXBMFYSA-N 350.237 4.149 50 50 FIGA in-vitro CCOc1ccc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)cc1 5465086 AQDWIYKVNIQXHR-LPYMAVHISA-N 354.450 4.046 50 50 FIGA O=C(NCC(Cl)Cl)[C@H]1CCCc2sc(Nc3ccccc3)nc21 837649030 ZKXLFZIFSUVSLD-NSHDSACASA-N 370.305 4.227 50 50 FIGA Cc1ccc(/C=N/NC(=O)CCn2c3c(c4ccccc42)CCCC3)cc1 1469476 YXUSAQJFUDCGNU-LFVJCYFKSA-N 359.473 4.369 50 50 FIGA CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@H]2c1ccccc1Cl 1429631 PBOJFFAFJFYZCN-CQSZACIVSA-N 374.849 4.105 50 50 FIGA O=C(Cc1cccc2ccccc12)N/N=C\c1c(O)ccc2ccccc12 22017123 SCBKFTYEJUZCED-IWIPYMOSSA-N 354.409 4.391 50 50 FIGA O=C(Nc1cc2c(cc1Sc1ccccc1)OCCO2)[C@H](F)Cl 2325898721 WYIYYVHQCMOQDO-HNNXBMFYSA-N 353.802 4.082 50 50 FIGA Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1c(F)cccc1Cl 1210846 FVNBKSIMSIHINK-UFFVCSGVSA-N 357.772 4.206 50 50 FIGA CC(C)c1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1 629243 VEHSYZYMJVZISG-SFHVURJKSA-N 358.397 4.135 50 50 FIGA O=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccc(Cl)c(Cl)c1 1384000 LAKUYZXLAOIIPD-FPYGCLRLSA-N 369.635 4.121 50 50 FIGA CCO/C=N/C1=C(C#N)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)O1 2466126 OTXRXUZLUGWTIH-ZMPUUUETSA-N 350.418 4.244 50 50 FIGA Cc1ccc(COc2ccc(C(=O)N/N=C/c3cccc(F)c3)cc2)cc1 4360561 KQIYDKOTBIPGGD-ZVHZXABRSA-N 362.404 4.477 50 50 FIGA CC(C)(C)c1n[nH]c2c1[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2 6681870 XFNOEMNSCAHPLS-GFCCVEGCSA-N 363.248 4.232 50 50 FIGA N#C/C(=C/c1c[nH]c2ccccc12)C(=O)Nc1cccc(Br)c1 1211229 GUNRRIUKLAHDOY-WQLSENKSSA-N 366.218 4.476 50 50 FIGA CCc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 752594 IQGBGZLCYRIOFS-XMSQKQJNSA-N 370.452 4.457 50 50 FIGA CSC1=C(C#N)[C@@H](c2ccco2)C(C(=O)Nc2ccccc2C)=C(C)N1 885492 JNLNJFKSIDTZGY-SFHVURJKSA-N 365.458 4.286 50 50 FIGA C=CCOc1ccccc1/C=N/NC(=O)COc1cc(C)ccc1C(C)C 4366673 NIBNUOXKEIAUGT-OEAKJJBVSA-N 366.461 4.212 50 50 FIGA CCOc1ccc(C(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1 4229789 KIVTURCMJMOKKC-CIAFOILYSA-N 353.809 4.051 50 50 FIGA Cc1cc(C)cc(NC(=S)NNC(=O)c2csc3ccccc23)c1 6571468 DNVKKJVGMVJDOR-UHFFFAOYSA-N 355.488 4.150 50 50 FIGA O=C(CCn1c2c(c3ccccc31)CCCC2)NN=Cc1cccs1 239174119 PHNNUJBJDIUZNW-UHFFFAOYSA-N 351.475 4.122 50 50 FIGA CC[C@@H](Nc1ccccc1OC)C(=O)NN=C(C)/C=C/c1ccccc1 245253752 MWQBPXQOPCATMW-YIGOZYQLSA-N 351.450 4.091 50 50 FIGA N#C/C(=C\c1c[nH]nc1-c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 13163087 WPGZCQFRBLBINL-LICLKQGHSA-N 369.833 4.068 50 50 FIGA CC(C)c1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1 629242 VEHSYZYMJVZISG-GOSISDBHSA-N 358.397 4.135 50 50 FIGA O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(Cl)c1 1474864 SZPYJQQGUYKCSI-GIJQJNRQSA-N 361.879 4.192 50 50 FIGA Cc1ccc(Cl)cc1C(=O)NNc1ccc(C#N)cc1C(F)(F)F 799753873 WINASEVQRXAUQW-UHFFFAOYSA-N 353.731 4.296 50 50 FIGA COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc2sc(=O)oc12 4494408 OVVWQSXWEQULGS-WUXMJOGZSA-N 363.398 4.112 50 50 FIGA O=C(N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccncc1 1192810 AJLQWDYUDPYNLA-UFFVCSGVSA-N 360.200 4.412 50 50 FIGA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CCl 257356673 JPEIXRKMTPPFGB-INWOFZLFSA-N 364.913 4.057 50 50 FIGA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(O)C#N)C1 1857525329 RTAURWUNGUYMPA-ZDJYKZBGSA-N 359.510 4.215 50 50 FIGA CCCOc1cccc(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c1 1788529 ZSLPLSFOEFFQQG-LDADJPATSA-N 361.850 4.467 50 50 FIGA C=CCn1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc21 6317576 ABLIUXOKEVMRLK-NTCAYCPXSA-N 372.384 4.281 50 50 FIGA CCCCOc1ccc(/C=N/NC(=O)COc2cc(C)ccc2C)cc1 2506304 GRTYUHUWQZGVMN-HYARGMPZSA-N 354.450 4.011 50 50 FIGA O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2)nc2ccccc12 1190159 XLOFTZPVFHISJO-BUVRLJJBSA-N 352.397 4.061 50 50 FIGA Cc1cccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)c1 4151274 WXYVQORSQWZKSQ-UHFFFAOYSA-N 357.413 4.219 50 50 FIGA O=C(N/N=C/c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 263639771 IDDPVBQSJOQRGS-AERZKKPOSA-N 362.138 4.171 50 50 FIGA O=C(NCP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 638395 RLOCAYYFZYNJLE-UHFFFAOYSA-N 369.788 4.041 50 50 FIGA O=C(NCc1ccccc1)C(=O)NN=C1CCCCCCCCCCC1 5008756 BAFXETWXHBPFHW-UHFFFAOYSA-N 357.498 4.080 50 50 FIGA C/C(=C\CO)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C 169835867 KOWZZZBJFWAADM-LVZFUZTISA-N 368.593 4.282 50 50 FIGA CSCc1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1 799748595 UEINLKUVEZRSAH-UHFFFAOYSA-N 365.380 4.197 50 50 FIGA O=C(NCC(Cl)Cl)[C@@H]1CCCc2sc(Nc3ccccc3)nc21 837649028 ZKXLFZIFSUVSLD-LLVKDONJSA-N 370.305 4.227 50 50 FIGA CCCOc1ccc(Cl)cc1/C=C(\C#N)S(=O)(=O)c1ccccc1 2851226 IRAQRSXSXWHXJQ-SFQUDFHCSA-N 361.850 4.467 50 50 FIGA