smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C/C(=N/NC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(NC(=O)C(F)(F)F)cc1 17087853 SEXWXXSCQCTVJI-KSEXSDGBSA-N 408.336 3.179 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)O)csc2C1 239402545 QTUAIUZGEUEAFP-YOCBEXAOSA-N 418.559 3.407 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccccc1 863922 XVDLNILQYCICNG-UDWIEESQSA-N 410.459 3.116 50 50 HGGA Cc1ccc(N2C[C@H](C(=O)N/N=C/c3cccc(Br)c3)CC2=O)cc1 1211348 GVONYGIQMNXBNL-UGVMZYNRSA-N 400.276 3.261 50 50 HGGA Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1 239310453 ILIHAQRYFFVASO-HUXGKSLCSA-N 413.109 3.277 50 50 HGGA Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)[nH]n1 18148576 AGLGFXQYOKXBLY-YDZHTSKRSA-N 400.442 3.349 50 50 HGGA CCOC(=O)COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(O)c(OC)c1 1194457 DELFGTNDFTVOIG-ZMOGYAJESA-N 422.437 3.260 50 50 HGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](O)c3ccccc3)cc2)cc1 4283206 AYKHFIJBYPVNRG-LWROZRRASA-N 418.449 3.488 50 50 HGGA N#CC1=C(N)C(C#N)(C#N)[C@H](c2cc(CN3CCOCC3)cs2)[C@H]2CCCC=C12 1431898 NLVKFYPGNGFICO-PXNSSMCTSA-N 405.527 3.174 50 50 HGGA O=C(NNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1 2143144 QYPILNXSWFBEAS-UHFFFAOYSA-N 400.744 3.150 50 50 HGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(O)c2)c1 2520347 LQXLESKKBALVJL-ZVHZXABRSA-N 416.437 3.042 50 50 HGGA CCCc1n[nH]c2c1[C@H](c1cc(OC)c(OC)cc1Br)C(C#N)=C(N)O2 1129451 KJJVSWBTMORNDH-OAHLLOKOSA-N 419.279 3.360 50 50 HGGA CCc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1 8569508 ZHULOGWYXXIRIS-YDZHTSKRSA-N 408.458 3.429 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 239412487 STNSAEWQUNQUCE-MBZVMHRFSA-N 406.394 3.350 50 50 HGGA COc1cccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccccc2)c1OC 847166 VMHISILXWPDZSK-HXUWFJFHSA-N 402.454 3.475 50 50 HGGA COc1ccc(/C=N/NC(=O)c2cncc(Br)c2)cc1Br 1234851 BKWLDCAQXCTOKP-NGYBGAFCSA-N 413.069 3.379 50 50 HGGA O=C(O)COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1 5125830 LEVUZRJJGLBIMU-ZMOGYAJESA-N 414.421 3.457 50 50 HGGA COc1cc(Br)cc(/C=C(\C#N)C(=O)NCCc2ccccc2)c1O 1184182 OMEIOYHSYNLDSQ-OQLLNIDSSA-N 401.260 3.429 50 50 HGGA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\NC(N)=O)CC[C@@]43C)[C@@H]1CC/C2=N/NC(N)=S 253500072 VRARBZPXAFLRSH-WTHYFWGPSA-N 416.595 3.163 50 50 HGGA biogenic N#CC1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12 1423062 OIXDUEGGTBOKQR-HSZRJFAPSA-N 400.413 3.237 50 50 HGGA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1 25757885 VONQYDHXEOFWKV-NSHDSACASA-N 417.145 3.227 50 50 HGGA CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@H]2OCc2ccccc2)[C@@]2(CO2)[C@H]1O3 257355915 DMYAPOFSQDPYAJ-PZEUIGQTSA-N 406.551 3.211 50 50 HGGA N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2nnc(N)s2)cs1 12428323 TYVFBSFKAGCMHT-ZDUSSCGKSA-N 417.541 3.289 50 50 HGGA C[C@@H](Sc1nc2ccccc2s1)C(=O)NNC(=O)Nc1ccc2c(c1)OCO2 2855967 NOLSUOUGUWTUDX-SNVBAGLBSA-N 416.484 3.359 50 50 HGGA COc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(F)cc3)C3=C2CCS3(=O)=O)cc1 4623347 IRKKKRGUUYYAFO-IBGZPJMESA-N 411.458 3.162 50 50 HGGA O=C(C[n+]1cccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 1951799 UJVNRQROVHLQAP-UHFFFAOYSA-O 410.453 3.480 50 50 HGGA CC1(C)CC[C@H](C(=O)N(CCNC(=O)CCl)Cc2cccc(Cl)c2)CO1 1875383652 BNRKLCXBSGARFM-HNNXBMFYSA-N 401.334 3.229 50 50 HGGA CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1O 4360323 QCJNRKQPERVTIV-DQAKUKQTSA-N 407.264 3.471 50 50 HGGA Cc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@H]2C(F)(F)F 2794028 HNERKGFSTNIFFS-MFKMUULPSA-N 412.441 3.130 50 50 HGGA O=C(O)[C@H](Br)C12CC3CC(C1)CC([C@@H](Br)C(=O)O)(C3)C2 4529667 PXYZNQHXPDCSOC-OHNFWFCESA-N 410.102 3.269 50 50 HGGA CCOC(=O)c1ccc(NC(=O)NNC(=O)CSCc2cccc(C)c2)cc1 17082226 RRNVSAFDBROGRF-UHFFFAOYSA-N 401.488 3.258 50 50 HGGA CCc1cc(C(=O)OC)c(NC(=S)NNC(=O)CSCc2ccccc2)s1 17093684 SECPOENTWGXFKW-UHFFFAOYSA-N 423.585 3.348 50 50 HGGA Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](Br)[C@H](Br)C[C@H]32)cc1 101042922 LTYZJLPKSJCINJ-SCUASFONSA-N 423.170 3.305 50 50 HGGA COc1ccccc1NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl 3130812 PCCAKYYPTPMPHK-JTQLQIEISA-N 405.134 3.033 50 50 HGGA Cc1ccccc1C(=O)N/N=C/c1ccc(Sc2nnnn2-c2ccccc2)o1 1197130 USMTVDYNPNNONE-FYJGNVAPSA-N 404.455 3.479 50 50 HGGA Cc1ccc(N(CC(=O)N/N=C/c2ccccc2O)S(=O)(=O)c2ccccc2)cc1 2900252 GXFDIUNOXIBKNT-HZHRSRAPSA-N 423.494 3.046 50 50 HGGA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccccc3O)cc2)cc1 4231962 ZEQZXDDNOGINME-HYARGMPZSA-N 409.467 3.265 50 50 HGGA C[C@@H](C(=O)NN=Cc1ccc(O)cc1)n1c(-c2ccccc2)nc2ccccc2c1=O 238937385 UZIMVZPPCRAXGC-INIZCTEOSA-N 412.449 3.480 50 50 HGGA COc1cc(OC)c(/C=N/NC(=O)CNc2ccccc2C)cc1Br 5394621 XNRREXRBCBQBMH-UFFVCSGVSA-N 406.280 3.337 50 50 HGGA O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@@H]4[C@@H]5C[C@@H]3[C@@H]3[C@H]5[C@@H](Br)[C@@H]4[C@H]23)c([N+](=O)[O-])c1 257347643 NQFULNLZXDXRAN-NKDOFSTKSA-N 419.235 3.422 50 50 HGGA COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OC(=O)c1ccccc1 90454701 NJYKWBKAGBGGBL-IBGZPJMESA-N 402.410 3.164 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(Br)c(OC)cc1OC 1228305 DABCICVWUKQESF-INIZCTEOSA-N 423.263 3.111 50 50 HGGA O=C(CSCc1ccc(Cl)cc1)NNC(=S)Nc1ccc2c(c1)OCCO2 17093736 JYHQZFNPNHSPMF-UHFFFAOYSA-N 423.947 3.362 50 50 HGGA O=C(N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1[N+](=O)[O-] 17968804 LMFWVQXUEZVCPL-BSYVCWPDSA-N 400.394 3.276 50 50 HGGA COc1cc(/C=N/NC(=O)Nc2ccc(CCO)cc2)ccc1OCc1ccncc1 1875260454 NXSSOIAUEFPBFU-MFKUBSTISA-N 420.469 3.360 50 50 HGGA CC(C)(C)OC(=O)Nc1c(F)ccc(C(=O)NNc2nc3ccccn3n2)c1F 1875350903 FAEDDCCKSHWCBJ-UHFFFAOYSA-N 404.377 3.111 50 50 HGGA COc1cc(/C=C/C(=O)NNC(=O)c2cc3ccccc3cc2O)cc(OC)c1OC 2172271 ATWXPSQMXVIITO-CMDGGOBGSA-N 422.437 3.046 50 50 HGGA O=C(CCl)N[C@@H]1CN(C(=O)c2ccn(C3CCCCC3)n2)CC[C@H]1C(F)(F)F 1875385958 GCKMHIXQDNCARZ-UKRRQHHQSA-N 420.863 3.136 50 50 HGGA CCOc1ccc(CC(=O)NNC(=S)Nc2ccc(F)cc2F)cc1OCC 2852959 LJAQBBLRHQBEGK-UHFFFAOYSA-N 409.458 3.323 50 50 HGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 2532120 QHYWSKMSVXHELH-CVKSISIWSA-N 417.465 3.154 50 50 HGGA CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc(Cl)cc12 664303 ZAYYJEVKOQCWDA-JOCHJYFZSA-N 421.840 3.228 50 50 HGGA COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)cc1OC 1226938 GGHCSXXBSILNCL-IBGZPJMESA-N 406.394 3.042 50 50 HGGA O=C(O)[C@H](Br)[C@H](Br)C(=O)Nc1cccc2ccccc12 1739542 BWVAWIGAVZGLBW-NWDGAFQWSA-N 401.054 3.390 50 50 HGGA CCOC(=O)c1ccc(NC(=O)NNC(=O)CSCc2ccccc2F)cc1 13323975 DQQRSOFPENDMAM-UHFFFAOYSA-N 405.451 3.089 50 50 HGGA O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(F)cc1 4210413 VFEJPFJXZQXUBO-ZVHZXABRSA-N 405.385 3.134 50 50 HGGA C/C(=N\NC(=O)[C@@]1(C)CC1(Br)Br)c1ccc([N+](=O)[O-])cc1 12343074 JPDGNLRGTHOXIJ-GGNJANJASA-N 419.073 3.331 50 50 HGGA COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NNc2ccccc2)C1=O 16671035 GLMSEWXXQPLUQF-LGMDPLHJSA-N 413.524 3.430 50 50 HGGA COc1cc(/C=N/NC(=O)CSc2ccccn2)cc(Br)c1OC 1070050 ZKLPFYWXGXSWAZ-DJKKODMXSA-N 410.293 3.104 50 50 HGGA COc1ccc(NC(=S)NNC(=O)CSCc2ccc(C)cc2)c(OC)c1 6400690 NMFWJJBHVUMIAR-UHFFFAOYSA-N 405.545 3.263 50 50 HGGA CC[C@@H]1CCc2nc(O)c(C(=O)NNc3cc(Cl)nc4c3c(C)nn4C)cc2C1 1455036791 DAUSVPIWXZUYTO-LLVKDONJSA-N 414.897 3.303 50 50 HGGA O=C(CCC(=O)N/N=C/c1ccc(Cl)s1)N/N=C/c1ccc(Cl)s1 2921263 IZXXBNRLPLCUGZ-ZEELXFFVSA-N 403.316 3.497 50 50 HGGA COc1cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OC(=O)c1ccccc1 18116947 NJYKWBKAGBGGBL-LJQANCHMSA-N 402.410 3.164 50 50 HGGA O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1c(Cl)cccc1Cl 19371028 CLJAZXUVQMYHKE-YDZHTSKRSA-N 405.329 3.261 50 50 HGGA COc1cccc([C@@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)c1OC 1226935 BVJSIWBSXSLMRE-GOSISDBHSA-N 406.394 3.042 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2cccc(F)c2)nnc1-c1ccc(OC)cc1 2340165 YVBQJBPVHBXGTR-WSDLNYQXSA-N 413.478 3.355 50 50 HGGA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)cc2)cc1 16672096 MJUIMCJQDMFWLQ-XBVXLEFASA-N 415.449 3.322 50 50 HGGA CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1 752678 FXJPMTMYNBTOCU-HNNXBMFYSA-N 407.264 3.493 50 50 HGGA O=[N+]([O-])c1ccc(N/N=C2\[C@H]3[C@@H]4C[C@@H]5[C@H]6[C@@H]4[C@@H]2[C@@H]([C@@H]6Br)[C@H]53)c([N+](=O)[O-])c1 257347642 NQFULNLZXDXRAN-LUKXAUFJSA-N 419.235 3.422 50 50 HGGA O=C(O)CCSSCCNC(=O)CCc1nnc(C2CC2)n1-c1ccccc1 1875388584 HLVSMTYLVHUSKK-UHFFFAOYSA-N 420.560 3.050 50 50 HGGA CCOc1cc(Br)cc(/C=N\NC(=O)CNc2ccc(C)cc2)c1O 16671047 DMPZAIRGTJRWCD-FBHDLOMBSA-N 406.280 3.424 50 50 HGGA CN(C)c1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1 1753954 AJJRUEWPVUHIAR-BHGWPJFGSA-N 407.396 3.043 50 50 HGGA O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cccc([N+](=O)[O-])c1 4210205 QASTVGUTQZZPAU-ZVBGSRNCSA-N 416.846 3.343 50 50 HGGA O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/C(Br)=C/c1ccccc1 4989741 BROUJLPWVVVUHF-WMLSGYPOSA-N 412.287 3.354 50 50 HGGA CCOc1ccc(C(=O)NNC(=S)Nc2cccc(C(C)=O)c2)cc1OCC 2855752 DQXVUKSWKNUNEU-UHFFFAOYSA-N 401.488 3.318 50 50 HGGA O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@@H]4[C@@H]5C[C@@H]3[C@H]3[C@H]5[C@@H](Br)[C@@H]4[C@H]23)c([N+](=O)[O-])c1 257347641 NQFULNLZXDXRAN-FFPXCGAFSA-N 419.235 3.422 50 50 HGGA CC1(C)CC(C(=O)N2CCCC[C@H]2[C@@H](CNC(=O)CCl)Cc2ccccc2)=NO1 1875386493 RPPDKKDSSIPQDZ-MJGOQNOKSA-N 419.953 3.136 50 50 HGGA CCCc1cc(C(=O)NNC(=S)NCCc2ccc(OC)c(OC)c2)cs1 2852766 JSSCIKOWFGRSMS-UHFFFAOYSA-N 407.561 3.069 50 50 HGGA NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 897469 WLBUICQBNZXIDJ-UHFFFAOYSA-N 408.508 3.196 50 50 HGGA in-vitro Cc1ccc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)c(Br)c1 943631 QBHGDJPCDPPJGY-AHURVMIPSA-N 405.248 3.404 50 50 HGGA CCOc1ccc(/C=N/NC(=O)CNc2ccc(I)cc2)cc1 1226045 GPEFQXCVRYRDNF-RGVLZGJSSA-N 423.254 3.252 50 50 HGGA O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=S)Nc1ccc2c(c1)OCCO2 6402640 LCEADVAEOHTDLV-UHFFFAOYSA-N 401.532 3.382 50 50 HGGA COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1COC(C)=O 685921 GOPAONVOVWECHK-KEBDBYFISA-N 405.248 3.285 50 50 HGGA Cc1ccccc1/C=N\NC(=O)c1ccc(Cn2nc([N+](=O)[O-])c(Cl)c2C)o1 12649349 QNSUKOZBGUNKGG-UKWGHVSLSA-N 401.810 3.467 50 50 HGGA COC(=O)c1ccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)n[nH]2)cc1 6785913 MORLEGSEVUUDJT-ZMOGYAJESA-N 406.486 3.428 50 50 HGGA CCCCOc1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1 4209772 BTSURZCAEOMJKC-HYARGMPZSA-N 423.498 3.473 50 50 HGGA CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)cc([N+](=O)[O-])c1O 36030362 RBRBUHNDKVKCSX-INIZCTEOSA-N 419.397 3.307 50 50 HGGA CC[C@@H](Br)C(=O)Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1 39315668 PUDRIIZYJKLZNT-CQSZACIVSA-N 423.288 3.327 50 50 HGGA CSc1ccc([C@@H]2C(C#N)=C(N)N(c3nc[nH]n3)C3=C2C(=O)CC(C)(C)C3)cc1 2381731 OZTSYDPZMUSHPO-QGZVFWFLSA-N 406.515 3.467 50 50 HGGA CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccc(OC)cc1 2322501 AEKLHLOFLZXLEF-DIULEBGUSA-N 411.487 3.474 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)csc2C1 239174327 PTWCJPFXFLLWTL-CAAARAIESA-N 416.543 3.183 50 50 HGGA O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccccn1 2900853 YQFAHWRIRQGXED-CIAFOILYSA-N 407.342 3.454 50 50 HGGA CCN1C(=O)[C@]2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21 4751286 CWBIWZMTXNNOIX-DEOSSOPVSA-N 415.449 3.032 50 50 HGGA COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(COc2ccc(F)cc2F)o1 2769457 NHCWVYSOEPOOHY-GOSISDBHSA-N 402.353 3.391 50 50 HGGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 4354291 ASBQWFYDZNVYAY-BUVRLJJBSA-N 403.438 3.363 50 50 HGGA C=CC(=O)N1CCC(C(=O)NNC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1 2325882282 UZJROMUFYBOYMM-UHFFFAOYSA-N 419.696 3.224 50 50 HGGA Cc1cc(O)cc(O)c1/C=N/NC(=O)COc1c(C)cc(Br)cc1C 1228217 HHOLYMYHUFANGX-DNTJNYDQSA-N 407.264 3.315 50 50 HGGA O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1C1CCCCC1 245229768 FIGDEIISZPQCOA-DZDPUUJWSA-N 405.130 3.097 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239165287 NVFCZEBAHARYNQ-YXUGBTPSSA-N 404.378 3.126 50 50 HGGA Cc1nnsc1C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 5792593 PNLZNUOZNUQTBH-KEBDBYFISA-N 400.847 3.483 50 50 HGGA COc1cccc(NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccccc2)c1 4355557 GQUMGGOGCFTDGR-BUVRLJJBSA-N 403.438 3.363 50 50 HGGA CCOC(=O)c1c(NC(=O)N/N=C/c2ccc3c(c2)OCO3)sc(C(C)=O)c1C 945256 QQAWHORPDHUEOR-DNTJNYDQSA-N 417.443 3.320 50 50 HGGA CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)[C@@H]2c1ccccc1Cl 690979 FKPSGISWSYXJQX-IBGZPJMESA-N 412.921 3.323 50 50 HGGA O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccco1)c1cccnc1 1187665 XQCQJSIJXWZSSU-SRZZPIQSSA-N 414.215 3.420 50 50 HGGA Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2)cc1 4326629 XALQRXYHKQKPJO-BUVRLJJBSA-N 401.422 3.303 50 50 HGGA O=C(O)c1ccccc1C(=O)NNC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1 22017765 XLRLHZURCGBFAQ-FQEVSTJZSA-N 400.434 3.152 50 50 HGGA O=C(CCl)NCc1ccc(CNC(=O)[C@H]2C[C@]23CCOc2ccccc23)c(F)c1 1875386345 NTQOYQWLCFPIQM-VGSWGCGISA-N 416.880 3.037 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccs2)sc2c1CC[C@@H](C)C2 4282525 UGICZFSTKJNDEQ-JZOCJUILSA-N 419.528 3.200 50 50 HGGA NC(=O)O[C@@H](c1cccc([N+](=O)[O-])c1)P(=O)(OCCCl)OCCCl 107521757 UMZQPNCKFYMULQ-LLVKDONJSA-N 401.139 3.393 50 50 HGGA Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccncc2)cc1 1775977370 UGSIWWGXKQKEKZ-NRFANRHFSA-N 419.462 3.376 50 50 HGGA CCn1c(SCC(=O)N/N=C(\C)c2cccnc2)nnc1-c1ccc(OC)cc1 864062 KNBCXMDNHJMXTR-HYARGMPZSA-N 410.503 3.001 50 50 HGGA COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1ccccc1 15933642 IBAJQZZCCHZACD-YDZHTSKRSA-N 406.394 3.090 50 50 HGGA Cc1ccc(NC(=O)C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1 100701352 BBEQNGNIFBWJMG-QLYXXIJNSA-N 412.449 3.001 50 50 HGGA CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@@H]2OCc2ccccc2)[C@@]2(CO2)[C@H]1O3 257355914 DMYAPOFSQDPYAJ-PFORPDJFSA-N 406.551 3.211 50 50 HGGA Cn1cccc1/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1 2340841 BARRJNSUFSLWNI-VCHYOVAHSA-N 403.558 3.411 50 50 HGGA CCCOc1ccc(C2=N[C@](NC(=O)c3ccccc3)(C(Cl)Cl)C(=O)N2)cc1 227155672 PKDJYHZUWGULJR-FQEVSTJZSA-N 420.296 3.282 50 50 HGGA NC(=O)N/N=C/c1ccccc1OC[C@H](O)Cn1c2ccccc2c2ccccc21 1471043 RHVRWBJWJGZIDQ-VEMXNMSTSA-N 402.454 3.237 50 50 HGGA COc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)cc(OC)c1OC(C)=O 5297262 UWZLTFDKZWWQGE-FSJBWODESA-N 422.441 3.092 50 50 HGGA COC(=O)[C@H]1C(=O)NC(SCCc2ccccc2)=C(C#N)[C@@H]1c1ccc(OC)cc1 638262 YLDUIVMLMWVBTQ-VQTJNVASSA-N 422.506 3.409 50 50 HGGA C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(Br)c2)c1 2903262 NNGVTIINRSFWRG-UDWIEESQSA-N 402.248 3.103 50 50 HGGA CCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C(=O)OC)cc3)[nH]n2)cc1 4953970 ZXEMFDGKAPETSC-OEAKJJBVSA-N 406.442 3.416 50 50 HGGA O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)Nc1cccc([N+](=O)[O-])c1 1121636 IDDBGSYGCRDWQS-UHFFFAOYSA-N 406.398 3.494 50 50 HGGA CCOCCOCC[C@H](C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1 8828788 PJVWARJPIQMTMF-OAQYLSRUSA-N 404.443 3.375 50 50 HGGA COc1cccc(NC(=O)C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)c1 2541788 AKKUQWBCXZCMPX-BUVRLJJBSA-N 403.438 3.363 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(F)c2)sc2c1CCCC2 5672878 WLGXIECQYBVVMR-SSDVNMTOSA-N 417.462 3.032 50 50 HGGA COc1ccc(Br)cc1/C=N\NC(=O)c1cncc(Br)c1 16134243 YPTXDAWSGNQCPT-WSVATBPTSA-N 413.069 3.379 50 50 HGGA COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)cc4)c32)cc1 4889291 ZBKWQJOTOPDSBC-KRWDZBQOSA-N 402.410 3.090 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1 863968 RPEYECHODIVWEV-UDWIEESQSA-N 410.459 3.116 50 50 HGGA O=C(CCl)NC[C@@H](NC(=O)[C@H]1CCCc2ccnn21)c1ccc2ccccc2c1 1875385850 DBJDOQVGBWOAIB-WOJBJXKFSA-N 410.905 3.126 50 50 HGGA Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1 43190745 LDMFICDWZUJYSI-CVKSISIWSA-N 401.466 3.454 50 50 HGGA COc1cc(/C=N/NC(=O)CNc2cccc(Cl)c2)cc(Br)c1O 5915544 RWDURUSPVTWXOF-DNTJNYDQSA-N 412.671 3.379 50 50 HGGA C=CCOc1ccccc1/C=N/NC(=O)C(=O)Nc1sc2c(c1C#N)CCCC2 4210407 IVHKQAABXXLUJA-YDZHTSKRSA-N 408.483 3.152 50 50 HGGA CC1(C(=O)OCCBr)CCC(C)(C(=O)OCCBr)CC1 4530135 AVEPAJJQPNNWCU-UHFFFAOYSA-N 414.134 3.449 50 50 HGGA COc1ccc(NC(=O)NNC(=O)[C@@H](C)Oc2ccc(C(C)C)cc2)c(OC)c1 1118400 MWLVUTUYGRASBK-CQSZACIVSA-N 401.463 3.447 50 50 HGGA N#CC1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccccc12 1423063 OIXDUEGGTBOKQR-QHCPKHFHSA-N 400.413 3.237 50 50 HGGA Cc1ccccc1NC(=O)C(=O)N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21 3100626 ABBGQUGIUCKBIO-QLYXXIJNSA-N 412.449 3.001 50 50 HGGA COc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21 1424403 LNVLJDOBBDAVML-DEOSSOPVSA-N 415.449 3.315 50 50 HGGA Cc1ccc(O[C@H](C)C(=O)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1 4821176 VXMOHHKZDDAPIM-OAHLLOKOSA-N 417.893 3.290 50 50 HGGA COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)cc4)c32)cc1 4889292 ZBKWQJOTOPDSBC-QGZVFWFLSA-N 402.410 3.090 50 50 HGGA O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1cccc2ccccc12 2553037 KRRAZTBBUHIBFH-SRZZPIQSSA-N 412.243 3.397 50 50 HGGA C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)NNC(=S)NCc1ccc(Cl)cc1 2851565 ALTFGHWKOWDHKU-CYBMUJFWSA-N 403.935 3.292 50 50 HGGA COc1ccc(/C=N\NC(=O)CNc2ccccc2C)cc1I 32606362 DSJCQVQUSAQIBM-JMIUGGIZSA-N 423.254 3.170 50 50 HGGA C/C(CC(=O)Nc1ccccc1)=N\NC(=O)COc1cccc(Br)c1 102309821 MKQGVOLIRXFRAN-FYJGNVAPSA-N 404.264 3.349 50 50 HGGA CC(C)CNC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1 2792292 QVCJXBXMMRQFPE-UHFFFAOYSA-N 410.337 3.132 50 50 HGGA COc1ccccc1[C@@H](CNC(=O)c1nc2ccccc2s1)NC(=O)CCl 1875386412 PQHNCERDLURUOY-CQSZACIVSA-N 403.891 3.131 50 50 HGGA CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)c(O)c1 730020 OISFGFKPRICEDT-LPYMAVHISA-N 411.531 3.368 50 50 HGGA O=C(CCl)N[C@H]1CN(C(=O)c2ccn(C3CCCCC3)n2)CC[C@@H]1C(F)(F)F 1875385959 GCKMHIXQDNCARZ-ZFWWWQNUSA-N 420.863 3.136 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 100917394 ZOBXGJYNWYFWLQ-KODHJQJWSA-N 406.394 3.350 50 50 HGGA C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3)cc2C1=O 2868532 FVFOGVJKIMLKLU-HNNXBMFYSA-N 413.433 3.119 50 50 HGGA Cc1nnc(SCC(=O)N/N=C/c2cccc3cccnc23)n1-c1ccccc1 1210239 UUMUGRKSMCTZCX-YDZHTSKRSA-N 402.483 3.366 50 50 HGGA O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cc2ccccc2nc1Cl 4282204 AOYAQNHWTHJWRC-AUEPDCJTSA-N 401.253 3.422 50 50 HGGA COc1cc2c(cc1OC)C(NNC(=O)c1ccc(Br)o1)=NC(C)(C)C2 1958804 AEISQUWVCGTMKB-UHFFFAOYSA-N 422.279 3.075 50 50 HGGA COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccc(O)cc2O)cc1 4360442 XZRJNPOMSAOIBZ-ZMOGYAJESA-N 420.421 3.227 50 50 HGGA COc1ccc([C@@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@@]32C(=O)Nc3ccccc32)cc1 4434557 NNBQZMVODAAMTH-JBEBIEQOSA-N 413.433 3.010 50 50 HGGA Cc1cccc(C(O)(C(=O)N/N=C2\C(=O)N(C)c3ccccc32)c2cccc(C)c2)c1 5244407 YAQZKMPZAHLPOZ-ROMGYVFFSA-N 413.477 3.036 50 50 HGGA Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)COc1ccc(Cl)cc1 2132122 HEXOWHAHPBCHOO-UHFFFAOYSA-N 424.284 3.247 50 50 HGGA O=C(NNc1nc(-c2ccncc2)no1)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 110847317 WPKGDJADPJVDBA-UHFFFAOYSA-N 415.335 3.093 50 50 HGGA CC(C)c1ccc(CCC(=O)N2C[C@H](CNC(=O)CCl)C3(CCOCC3)C2)cc1 1875386536 SOTLHOHDVSIAGY-FQEVSTJZSA-N 420.981 3.353 50 50 HGGA COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(Cn2cnc3ccccc32)cs1 1432812 GDZNROSJXZPCGB-LJQANCHMSA-N 406.467 3.401 50 50 HGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](O)c3ccccc3)cc2)cc1 4283205 AYKHFIJBYPVNRG-NJRDNMGOSA-N 418.449 3.488 50 50 HGGA O=C(NNc1ncnc2ccccc12)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 225401888 LPHKNNCSDVPFAD-UHFFFAOYSA-N 409.405 3.187 50 50 HGGA C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=O)Nc1cccc(Cl)c1Cl 2851744 OGISGYUNKYEJHQ-VIFPVBQESA-N 412.229 3.342 50 50 HGGA CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(C)cc1 2543895 NVOPTTVIYQHEOF-RGVLZGJSSA-N 404.264 3.245 50 50 HGGA C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3)cc2C1=O 2868533 FVFOGVJKIMLKLU-OAHLLOKOSA-N 413.433 3.119 50 50 HGGA COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(C(=O)O)c2)cc1 4771088 AXXAWXYWTPWTDY-IBGZPJMESA-N 402.410 3.106 50 50 HGGA NC(=O)O[C@@H](c1ccc([N+](=O)[O-])cc1)P(=O)(OCCCl)OCCCl 107521737 NMXJTDRAQFKRLY-LLVKDONJSA-N 401.139 3.393 50 50 HGGA CCOC(=O)CSC1=C(C#N)[C@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N1 1084880 RGGUADGXJWFRBE-SFHVURJKSA-N 401.444 3.176 50 50 HGGA O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)Nc1cccc(Br)c1 2860333 QSYCFVBOFJNXFF-SRZZPIQSSA-N 412.243 3.397 50 50 HGGA O=C(N/N=C/[C@H]1CC=CCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 6333328 QGCLJVNNPYXVLV-HBBMIWKISA-N 409.939 3.199 50 50 HGGA Cc1cc(C)c(Cc2c(C)cc(C)c(/C=N/NC(N)=O)c2C)c(C)c1/C=N/NC(N)=O 830358 ASGAAKYTYDNZMT-XCHCQHLDSA-N 422.533 3.132 50 50 HGGA Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)cc2)c1 2518549 WUKHENBKPQNQTC-AFUMVMLFSA-N 419.412 3.442 50 50 HGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2)c1 2520269 SHWUTLZGZVSHBE-BUVRLJJBSA-N 400.438 3.336 50 50 HGGA C[C@H](Oc1ccc(C#N)cc1)C(=O)N/N=C/c1ccccc1I 1002019 YTHZLVKOVAIDSS-DQAKUKQTSA-N 419.222 3.080 50 50 HGGA C[C@@H](Cl)OC(=O)N(C)c1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C 135998254 KXWGVTDANRDXRN-LBPRGKRZSA-N 415.874 3.149 50 50 HGGA COc1cc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 1233525 UKALBKWMMQFNAY-KEBDBYFISA-N 419.459 3.004 50 50 HGGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccccc1Cl 19371437 VBEWWZRSQGDPSM-YDZHTSKRSA-N 405.329 3.261 50 50 HGGA C[C@@H](Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)NN 66324331 SAUQRASWKOBFHS-GFCCVEGCSA-N 402.911 3.003 50 50 HGGA CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1cc(Br)ccc1OC 755772 CPIHEHPDRYHEHN-OAHLLOKOSA-N 407.264 3.493 50 50 HGGA Cc1cc2nc(/C(C#N)=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)[nH]c2cc1C 4821193 LJMRKPOWQJKQIG-AUWJEWJLSA-N 402.414 3.343 50 50 HGGA COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(N)=C(C#N)[C@@H]1c1ccc(Cl)cc1 12417444 JSFPXKUTTWKKIL-KRWDZBQOSA-N 423.856 3.238 50 50 HGGA Cn1cc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)c2ccccc21 6614971 FLAFNVJRUIDUNK-DNTJNYDQSA-N 400.232 3.433 50 50 HGGA Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 2518712 HETDDWKPPYJUKK-LPYMAVHISA-N 407.451 3.365 50 50 HGGA O=C(NCc1ccco1)Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 2173836 VHBBUBSPRMTGEF-WSDLNYQXSA-N 407.386 3.273 50 50 HGGA CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=O)cc1 2531902 JZPBDLKCGXGNIK-KEBDBYFISA-N 406.236 3.069 50 50 HGGA COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1cccs1 13321923 YKBNOFQTZQVHCB-SRZZPIQSSA-N 412.423 3.151 50 50 HGGA CCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc([N+](=O)[O-])c1O 32538782 QPLYGLKPHCNUSM-NVMNQCDNSA-N 408.208 3.226 50 50 HGGA Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1 2552650 SJWGFMMSFFKMDN-CVKSISIWSA-N 401.466 3.454 50 50 HGGA COc1ccc(C(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)cc1 253470593 MDEOULIQRVXTLU-PXLXIMEGSA-N 410.451 3.227 50 50 HGGA C[C@@H](Oc1ccc(C#N)cc1)C(=O)N/N=C/c1ccccc1I 1002021 YTHZLVKOVAIDSS-ZICWZVMQSA-N 419.222 3.080 50 50 HGGA O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 1060296 FZDVRBREMLZSLX-WSDLNYQXSA-N 406.833 3.404 50 50 HGGA O=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1ccccc1 1949321 OOJOFNDTPPYNMB-XDHOZWIPSA-N 421.238 3.160 50 50 HGGA C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)cc1 2571780 OFXYNAKQOWFRAY-UDWIEESQSA-N 402.248 3.103 50 50 HGGA O=C(NNC(=O)[C@@H](Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)NC1CCCCC1 4855703 VZFKOIUHBJZOLA-IBGZPJMESA-N 412.446 3.378 50 50 HGGA CCOc1cc(Br)c([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1OC 5564910 MGOWHHIDGZJLIH-OAHLLOKOSA-N 405.252 3.106 50 50 HGGA CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1 752679 FXJPMTMYNBTOCU-OAHLLOKOSA-N 407.264 3.493 50 50 HGGA O=C(NNC(=S)NC[C@@H]1CCCO1)[C@H](Sc1ccccc1)c1ccccc1 5041785 MIXCKRFFJVSQSO-FUHWJXTLSA-N 401.557 3.194 50 50 HGGA Cc1nc(C)c(C(=O)N/N=C/c2cccs2)cc1C(=O)N/N=C/c1cccs1 5724458 BWMHYOWGUPJUMQ-CLVAPQHMSA-N 411.512 3.349 50 50 HGGA C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=O)Nc1cccc(Cl)c1Cl 2851745 OGISGYUNKYEJHQ-SECBINFHSA-N 412.229 3.342 50 50 HGGA O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1 704965 FGXZOODIBCGDJV-WSDLNYQXSA-N 406.833 3.404 50 50 HGGA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NNC(=O)c1ccco1 2855108 VCRYZAFEMHOKCM-UHFFFAOYSA-N 401.469 3.426 50 50 HGGA Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1 43190686 KAXOXICLGJMANN-CVKSISIWSA-N 415.449 3.094 50 50 HGGA Cc1cc(NNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)nc(C)n1 736716298 AQJLWSRGQMPBMF-SFHVURJKSA-N 413.481 3.161 50 50 HGGA COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c(OC)c1OC 989245 VNBYBCPSHXIXJX-INIZCTEOSA-N 406.394 3.037 50 50 HGGA COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc([N+](=O)[O-])cc3)[nH]n2)c(OC)c1 5402694 WISCUSGJECNTNT-CIAFOILYSA-N 409.402 3.156 50 50 HGGA Cc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 25539944 JBGVJGQWKDHLHQ-BUVRLJJBSA-N 406.486 3.146 50 50 HGGA CCCCCCC1(CCCCCC)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21 169747378 QFWOJNOZWMHNTK-UHFFFAOYSA-N 422.183 3.254 50 50 HGGA C=CCc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(OCCCC)cc2)c1O 4282963 FLYZZOXWTBJLPN-MFKUBSTISA-N 409.486 3.180 50 50 HGGA CC(=O)NNc1c(C(=O)Nc2cccc3ccccc23)cc([N+](=O)[O-])cc1[N+](=O)[O-] 12379545 ZSRCFXYNVSOKAH-UHFFFAOYSA-N 409.358 3.372 50 50 HGGA O=C(COc1ccc(Cl)cc1Br)NNC(=O)c1ccccc1F 1211650 OTSLKNFZHSIIFU-UHFFFAOYSA-N 401.619 3.082 50 50 HGGA COc1cc(Br)cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)c1O 6458878 CZLPQHIRTSWMJF-KEBDBYFISA-N 415.247 3.317 50 50 HGGA C[C@@H]1CCn2ncc(C(=O)N[C@H](CNC(=O)CCl)c3ccc4ccccc4c3)c2C1 1875385900 FCCWCIHJYGRKFY-FOIQADDNSA-N 424.932 3.445 50 50 HGGA O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)Nc1ccc(Br)cc1 2387530 CWRLABJGZPCVEU-SRZZPIQSSA-N 412.243 3.397 50 50 HGGA C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)c1O 4209307 PAGFKSQBHLLFRP-FSJBWODESA-N 408.483 3.021 50 50 HGGA CCOC(C)(OCC)C(=O)NNC(=O)c1csc(-c2ccc(Cl)s2)n1 170610609 IYJFCAIOYJCCPY-UHFFFAOYSA-N 403.913 3.075 50 50 HGGA O=C(N/N=C\c1ccc(I)o1)c1ccc(Br)cc1 16666998 KJVGDUPXCLFMCP-CHHVJCJISA-N 419.016 3.411 50 50 HGGA CC(=O)Oc1ccc(/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(OC(C)=O)c1 1214364 AYNROEDFAMBWGL-JHAVZTMOSA-N 418.833 3.108 50 50 HGGA C[C@@H](NC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1 8266291 JNJKVZVOQWLOBE-QGZVFWFLSA-N 405.523 3.179 50 50 HGGA CCOc1ccc(OC)cc1/C=N/NC(=O)[C@@H](O)c1ccc(Br)cc1 1233654 IRZBKDCKWPFYIP-PBGVMVHZSA-N 407.264 3.040 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3)cc2OC)cc1 4259362 DRIXLJUIPBMJGM-ZVHZXABRSA-N 420.421 3.393 50 50 HGGA O=C(O)[C@H](Br)[C@@H](Br)C(=O)Nc1cccc2ccccc12 1739538 BWVAWIGAVZGLBW-VXGBXAGGSA-N 401.054 3.390 50 50 HGGA CCOC(=O)CSC1=C(C#N)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C(O)=N1 9012837 WPFJWYRKODWEQO-LSDHHAIUSA-N 408.863 3.214 50 50 HGGA Cc1ccc(CC(=O)NN=C2C=CC(=NNC(=O)Cc3ccc(C)cc3)C=C2)cc1 253470646 UNXKNJIASIKNLQ-UHFFFAOYSA-N 400.482 3.159 50 50 HGGA CCOC(=O)CC1=C(C(=O)OCC)[C@@H](c2ccc(Cl)c(F)c2)C(C#N)=C(N)O1 997014 UVNVEIZWOPOSPO-INIZCTEOSA-N 408.813 3.057 50 50 HGGA COc1cc(/C=N/NC(=O)c2cnn3c(C)cc(-c4ccccc4)nc23)ccc1O 667540 KOWOHDLNQBEYMD-FSJBWODESA-N 401.426 3.183 50 50 HGGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1CSC1=NCCS1 4997603 NNKMHOLZIBZBPD-MRXNPFEDSA-N 413.528 3.281 50 50 HGGA C/C(=N\NC(=O)c1ccccc1O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 95482953 LBPSOPUFTJZYRK-LUZZDJJGSA-N 405.454 3.226 50 50 HGGA CC1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)CC1 1139189 OZYJTPWUYCSZPI-UHFFFAOYSA-N 404.444 3.235 50 50 HGGA COc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2)cc1OC 6398564 GXHHXKIBOWFGIL-UHFFFAOYSA-N 409.508 3.094 50 50 HGGA O=C(NNC(=O)c1cc(Br)ccc1Cl)Nc1cccc([N+](=O)[O-])c1 2859091 IIBJKFWETPJKIY-UHFFFAOYSA-N 413.615 3.477 50 50 HGGA CO[C@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C 257347804 VFMWHUHHZDIWSF-QMHWVQJVSA-N 410.732 3.010 50 50 HGGA CCOC(=O)CSC1=C(C#N)[C@@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N1 13281938 RGGUADGXJWFRBE-GOSISDBHSA-N 401.444 3.176 50 50 HGGA N#C/C(=C\c1cccc(OC(=O)c2ccco2)c1)C(=O)NCc1ccc2c(c1)OCO2 17090538 QKAKOINETARLPT-RQZCQDPDSA-N 416.389 3.451 50 50 HGGA CC1(C)CC(C(=O)N2CCCC[C@@H]2[C@H](CNC(=O)CCl)Cc2ccccc2)=NO1 1875386494 RPPDKKDSSIPQDZ-PKOBYXMFSA-N 419.953 3.136 50 50 HGGA CCOc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(C)oc(=O)c21 714344 UUWHKQUQYOCXHU-HNNXBMFYSA-N 403.232 3.328 50 50 HGGA COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1 2518477 WXMLDJIJIRCQKR-BUVRLJJBSA-N 417.421 3.003 50 50 HGGA CC(C)[C@H](C(=O)NCCSSCCC(=O)O)[C@H](C)NC(=O)OC(C)(C)C 1875354884 SBTLWCRRGACOOE-JSGCOSHPSA-N 408.586 3.144 50 50 HGGA Cc1ccccc1N1C[C@@H](C(=O)N/N=C\c2ccc(Br)cc2)CC1=O 32119766 RWWDCCRIEFEQLT-SYZMQFJCSA-N 400.276 3.261 50 50 HGGA CN(NC(=O)c1ccc(Sc2ccccc2)c(S(N)(=O)=O)c1)c1ccccc1 5668594 QPBVLVFAZBEXFR-UHFFFAOYSA-N 413.524 3.266 50 50 HGGA O=C(O)CCSSCCNC(=O)[C@@H]1CCn2c(cnc2-c2ccccc2)C1 1875388557 GMRBWQOIOGQMPR-OAHLLOKOSA-N 405.545 3.085 50 50 HGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccs2)c1 2520209 KQRRTLCTLCGPEV-LPYMAVHISA-N 406.467 3.398 50 50 HGGA O=C(Oc1ccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc1)c1ccccc1 919099 DICUYERLZIDWRP-JHXRPTDYSA-N 402.406 3.196 50 50 HGGA COc1cc(NC(=S)NNC(=O)CSCc2ccc(C)cc2)cc(OC)c1 6400652 VAVYSPYOODSBRJ-UHFFFAOYSA-N 405.545 3.263 50 50 HGGA Cc1cc2ccccc2nc1NNC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1 1295813210 MLRLYWRDLFXYJZ-KRWDZBQOSA-N 407.493 3.336 50 50 HGGA CCOC(=O)NNC(=O)[C@@H]1CCCN1CCC(C#N)(c1ccccc1)c1ccccc1 225845798 YTVQHXTVVDRKCH-NRFANRHFSA-N 420.513 3.128 50 50 HGGA N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(Oc2ccccc2)c(F)c1 100951855 TUUDTZYKFIWRRQ-LJQANCHMSA-N 406.369 3.282 50 50 HGGA N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cc(CN3CCOCC3)cs2)[C@H]2CCCC=C12 1431897 NLVKFYPGNGFICO-FXAWDEMLSA-N 405.527 3.174 50 50 HGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(F)cc2)cc1 4282988 PRDDEVRDRAXJCN-AFUMVMLFSA-N 418.428 3.475 50 50 HGGA CCOc1ccc(OC)cc1/C=N/NC(=O)COc1cccc(Br)c1 1214913 KNPCFIUENPFHFV-RGVLZGJSSA-N 407.264 3.386 50 50 HGGA COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)c1 4329738 UPGOVCKWVAUPKY-BUVRLJJBSA-N 417.421 3.003 50 50 HGGA O=C(CCl)NCc1ccc(CNC(=O)[C@@H]2C[C@]23CCOc2ccccc23)c(F)c1 1875386343 NTQOYQWLCFPIQM-JTSKRJEESA-N 416.880 3.037 50 50 HGGA COc1ccccc1/C=N/NC(=O)CCCCCC(=O)N/N=C/c1ccccc1OC 4527629 FDEBLYBHANMDNQ-MUPYBJATSA-N 424.501 3.255 50 50 HGGA O=C(N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2 5647056 YQRWYGUEUZULTA-YYDJUVGSSA-N 413.433 3.139 50 50 HGGA Cc1ccc(-c2cc(C(=O)NNC(=O)N[C@@H]3[C@@H]4CCc5ccccc5[C@@H]43)n[nH]2)cc1 772626648 FCXDNDAJMRGRLE-JRGCBEDISA-N 401.470 3.058 50 50 HGGA COCCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C#N)cc2)c(OC)c1 2994902 APZBISNAYMPYAK-UDWIEESQSA-N 405.454 3.206 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)O)csc2C1 239402543 QTUAIUZGEUEAFP-CAAARAIESA-N 418.559 3.407 50 50 HGGA COc1cc(OC)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Br 1227844 JXRWGZRBEVALJO-MRXNPFEDSA-N 405.248 3.281 50 50 HGGA O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccc(Cl)cc1Cl 19371440 PPOVFYGIQDDSHW-YDZHTSKRSA-N 405.329 3.261 50 50 HGGA CCOc1cc(Br)cc(/C=N/NC(=O)COc2cccc(C)c2)c1O 1187450 SPYHLQQFJZNEPM-KEBDBYFISA-N 407.264 3.391 50 50 HGGA CCCN1C(=O)/C(=N/NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)c2ccccc21 5564165 GWTRTLVKGNFUFM-QTANXNOISA-N 415.449 3.257 50 50 HGGA C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CCl 253527826 FCSHDIVRCWTZOX-PMUAPKSGSA-N 410.913 3.142 50 50 HGGA biogenic CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(ccc(C)c32)[C@@H](C)CC1(C)C 809854 CWUONXKETNWKIW-RKNYENMMSA-N 421.497 3.426 50 50 HGGA O=C(N/N=C/c1ccncc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 4261187 GXAVWVIMGYFLCR-ZMOGYAJESA-N 421.844 3.076 50 50 HGGA Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NCCSSCCC(=O)O)n2)n1 1875388874 TYTFWOIQIBYEMW-UHFFFAOYSA-N 414.940 3.123 50 50 HGGA Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1 4287052 YKGYLNGAFKIRPE-BUVRLJJBSA-N 401.422 3.303 50 50 HGGA O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 6476710 SCGDHFPSQABFDZ-FOKLQQMPSA-N 410.817 3.282 50 50 HGGA CCOC(=O)CC1=C(C(=O)OCC)[C@@H](c2c(F)cccc2Cl)C(C#N)=C(N)O1 808793 NNKVPRJJOUOENM-OAHLLOKOSA-N 408.813 3.057 50 50 HGGA O=C(N/N=C/c1ccc(OC[C@H]2COCCO2)cc1)c1ccc(Br)cc1 1195758 ITGNYSARGJOTTL-PGNNWUFWSA-N 419.275 3.007 50 50 HGGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cnccn3)cc2)cc1 4282401 NKMGEFOLAYJWGC-AFUMVMLFSA-N 404.426 3.249 50 50 HGGA COc1cc(Br)c([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC 2502658 AXQLXWJWJFPPJM-QGZVFWFLSA-N 403.232 3.390 50 50 HGGA CCOC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)OC)C(O)=N1 9012835 WPFJWYRKODWEQO-CABCVRRESA-N 408.863 3.214 50 50 HGGA COc1ccccc1[C@H]1CC(=O)NC(SCC(=O)NCc2ccccc2)=C1C#N 9015235 PHKOXHRRUZWLFE-QGZVFWFLSA-N 407.495 3.083 50 50 HGGA O=C(NNC(=S)NC[C@H]1CCCO1)c1cc(-c2cccs2)nc2ccccc12 16182306 PPRUFHDVUWEXNL-CYBMUJFWSA-N 412.540 3.251 50 50 HGGA C[C@H](/C(=N/NC(=O)c1ccncc1)c1ccc(O)cc1)[C@@H]1OC(=O)c2ccccc21 25574057 FXTBJZLPLIOLBT-XRVMZTJSSA-N 401.422 3.469 50 50 HGGA Cc1ccc(C(=O)N/N=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)cc1 100711945 CVKBYUSXGILJTG-ROMGYVFFSA-N 412.449 3.114 50 50 HGGA COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc(OC)c1O 755109 IVPRDFCMDUIPOK-IBGZPJMESA-N 404.426 3.122 50 50 HGGA C[C@H](NC(=O)CCl)c1ccc(CNC(=O)c2cccc3c2OCCCO3)cc1 1875384381 OEBPATHIDYJPTC-AWEZNQCLSA-N 402.878 3.194 50 50 HGGA Cc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@H]2C(F)(F)F 2794026 HNERKGFSTNIFFS-GWCFXTLKSA-N 412.441 3.130 50 50 HGGA CC[C@@H](Oc1cccc(Cl)c1)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2 17092834 HALJZAHYPCBLHR-OAHLLOKOSA-N 421.906 3.286 50 50 HGGA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)[C@@H](O)c3ccccc3)c2)cc1 731333 UAMIMHFDSOSWOF-SGSZHJQISA-N 404.422 3.098 50 50 HGGA Cc1cc2ccccc2nc1NNC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2)CC1 1295813211 MLRLYWRDLFXYJZ-QGZVFWFLSA-N 407.493 3.336 50 50 HGGA Cc1cccc(C(=O)NCC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)c1 2553638 IMEDDZCAURGPBN-CVKSISIWSA-N 401.466 3.454 50 50 HGGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(I)o1 1140404 ABUWROXKQJTESE-CYBMUJFWSA-N 410.211 3.335 50 50 HGGA CCNC(=S)NNC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 6655183 ZJFPTDUFDLDFDG-UHFFFAOYSA-N 410.499 3.048 50 50 HGGA Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C1\C(=O)Nc2c(C)cc([N+](=O)[O-])cc21 12445963 DRXWMSHEIAQNDD-UHFFFAOYSA-N 424.457 3.361 50 50 HGGA C/C(=N\NC(=O)[C@]1(C)CC1(Br)Br)c1ccc([N+](=O)[O-])cc1 12343073 JPDGNLRGTHOXIJ-WIJRQFRKSA-N 419.073 3.331 50 50 HGGA COC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC(C)C)cc3)n[nH]2)cc1 16976825 WZACDRCCYXZHML-YDZHTSKRSA-N 406.442 3.414 50 50 HGGA O=C(NNC(=S)NC[C@@H]1CCCO1)c1cc(-c2cccs2)nc2ccccc12 16182304 PPRUFHDVUWEXNL-ZDUSSCGKSA-N 412.540 3.251 50 50 HGGA COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](C)C3)cc(Br)c1O 822986 YIWAUFBCZVZAKK-VXJOIVPMSA-N 405.248 3.224 50 50 HGGA Cc1ccc(C(C)C)cc1OCC(=O)N/N=C1\C(=O)Nc2c(C)cc([N+](=O)[O-])cc21 5092977 KJBZJNJRRHAILI-UHFFFAOYSA-N 410.430 3.186 50 50 HGGA Cc1cc2ccccc2nc1NNC(=O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 777476566 MIWKWGZANJYTKV-HXUWFJFHSA-N 402.498 3.468 50 50 HGGA O=C(N/N=C/c1coc2ccccc2c1=O)C(=O)Nc1ccc(Cl)c(Cl)c1 2521837 PCWKJHAEMTVQMB-ODCIPOBUSA-N 404.209 3.189 50 50 HGGA COc1ccc(OC)c(-c2n[nH]c3c2[C@H](c2ccc(N(C)C)cc2)C(C#N)=C(N)O3)c1 5408705 PANJUCFCUVHJQM-LJQANCHMSA-N 417.469 3.378 50 50 HGGA CC1=C(C)C[C@@H](C(=O)NNC(=O)c2ccc(OC3CCCC3)cc2)[C@@H](C(=O)O)C1 3972398 JOIXREGNNWUZJO-MOPGFXCFSA-N 400.475 3.216 50 50 HGGA COC(=O)c1c(NC(=S)NNC(=O)c2ccoc2C)sc2c1CC[C@@H](C)C2 8300138 GDJPJAAENZPVLN-SECBINFHSA-N 407.517 3.192 50 50 HGGA CC[C@@H](Br)C(=O)NCCCCCCNC(=O)[C@H](Br)CC 4530343 PXDBHVZJGFBJGQ-VXGBXAGGSA-N 414.182 3.126 50 50 HGGA COc1cc(/C=N/NC(=O)CSc2nc3ccccc3s2)ccc1OC(C)=O 1295663 RIZOVRRXNFFMJM-KEBDBYFISA-N 415.496 3.473 50 50 HGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2O)cc1 4259041 SDMZLTNRMYAQAW-ZVHZXABRSA-N 416.437 3.042 50 50 HGGA O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2ccc(F)cc2)n[nH]1 17014338 LCSVTIBFCGBZTG-AWQFTUOYSA-N 403.211 3.448 50 50 HGGA COc1cccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1O 4210675 XXNUQIBVNRJUQT-LSFURLLWSA-N 417.874 3.149 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2)cc1OC 731351 DKDOXPGQZOXAGL-ZMOGYAJESA-N 405.410 3.082 50 50 HGGA COc1ccc(OC)c(NC(=S)NNC(=O)CSCc2ccc(C)cc2)c1 6400658 XKMPWEIACXUMSQ-UHFFFAOYSA-N 405.545 3.263 50 50 HGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1 4335724 VNUWBOJBCWGPHD-AFUMVMLFSA-N 419.437 3.472 50 50 HGGA O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccc2ccccc12 4347191 NXGKPRQTKUZLNX-FSJBWODESA-N 410.271 3.482 50 50 HGGA Cc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2F)cc1C 2857936 ISEJNKGTTUGAIX-UHFFFAOYSA-N 406.458 3.318 50 50 HGGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(Br)c2)cc1 4327468 FRILHAFWOVZQEQ-WSDLNYQXSA-N 418.291 3.118 50 50 HGGA CCOc1cc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1O 32538786 VZYDGTOMPGIVBL-NVMNQCDNSA-N 408.208 3.226 50 50 HGGA O=C(CSc1ccccn1)N/N=C/c1cc(Cl)cc(Br)c1O 1202700 DTRFMOJBVGWGGB-CNHKJKLMSA-N 400.685 3.446 50 50 HGGA Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O 2901850 RMVHFQRVTPSXDL-UFWORHAWSA-N 410.655 3.205 50 50 HGGA CC(C)[C@H](C(=O)NCCSSCCC(=O)O)[C@@H](C)NC(=O)OC(C)(C)C 1875354885 SBTLWCRRGACOOE-OCCSQVGLSA-N 408.586 3.144 50 50 HGGA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)[C@H](O)c3ccccc3)c2)cc1 731331 UAMIMHFDSOSWOF-MNQDVBFDSA-N 404.422 3.098 50 50 HGGA O=C(CCCC(=O)NN=Cc1ccc2c(c1)CCC2)NN=Cc1ccc2c(c1)CCC2 16980494 WCVRUKZIHPKZDL-UHFFFAOYSA-N 416.525 3.435 50 50 HGGA O=C(NNC(=O)[C@H](Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)NC1CCCCC1 4855706 VZFKOIUHBJZOLA-LJQANCHMSA-N 412.446 3.378 50 50 HGGA CCOc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc([N+](=O)[O-])c1O 36031979 YOWXOVVWBWZCKP-MRXNPFEDSA-N 421.365 3.024 50 50 HGGA COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)/C=C/c1ccccc1 2543124 FHLKWQMSWVYKPL-YIAYCHTASA-N 401.422 3.473 50 50 HGGA N#CC1=C(N)Oc2n[nH]c(CSc3ccccc3)c2[C@@]12C(=O)Nc1ccccc12 4014099 HTXDTQGUPGHHPG-NRFANRHFSA-N 401.451 3.026 50 50 HGGA N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@H]1c1ccccc1[N+](=O)[O-] 2365600 OJKNQXGZULLCFE-HNNXBMFYSA-N 408.439 3.305 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100916623 NVFCZEBAHARYNQ-LSOMNZGLSA-N 404.378 3.126 50 50 HGGA CO[C@@H]1O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C 257347803 VFMWHUHHZDIWSF-ARKGTOAJSA-N 410.732 3.010 50 50 HGGA O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1cccnc1 2351281 JLMJJTSPPYGXTD-VXLYETTFSA-N 401.542 3.468 50 50 HGGA C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O 1875354552 ILTANXNLBLBKGQ-ZDUSSCGKSA-N 406.570 3.208 50 50 HGGA Cc1ccccc1C(=O)NCC(=O)N/N=C/c1cccc(OCc2ccccc2)c1 2542688 SXVRKBJMTDGURN-CVKSISIWSA-N 401.466 3.454 50 50 HGGA Cc1nn(-c2ccccc2)c(O)c1C=NNC(=O)CSc1nc2ccccc2o1 252678289 DEIKARBIDYULNI-UHFFFAOYSA-N 407.455 3.270 50 50 HGGA Cc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)c1 2520367 WGRFSHMNMSBCRT-BUVRLJJBSA-N 401.422 3.303 50 50 HGGA NNC(=O)CN[C@H](c1ccccc1)c1ccc(Cl)cc1NC(=O)c1ccccc1 239654216 BMXAJUYXRWFICM-OAQYLSRUSA-N 408.889 3.261 50 50 HGGA CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc(Cl)cc12 664305 ZAYYJEVKOQCWDA-QFIPXVFZSA-N 421.840 3.228 50 50 HGGA COc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)c1O 5297151 YXUHJBRUCNEKDW-KEBDBYFISA-N 415.247 3.317 50 50 HGGA CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1ccc(OCC)c(OCC)c1 1480511 PWZMUFBBZOXPIF-QGZVFWFLSA-N 406.866 3.348 50 50 HGGA CCc1cc(C(=O)NNC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cs1 6708647 HRVRYEMYAPGAIQ-UHFFFAOYSA-N 409.558 3.279 50 50 HGGA O=C(NNC(=S)Nc1ccn(Cc2ccccc2F)n1)[C@H]1C[C@H]1c1ccccc1 2803134 XYEGUJSEQCQRNT-IRXDYDNUSA-N 409.490 3.192 50 50 HGGA CSc1ccc([C@H]2C(C#N)=C(N)N(c3nc[nH]n3)C3=C2C(=O)CC(C)(C)C3)cc1 5408216 OZTSYDPZMUSHPO-KRWDZBQOSA-N 406.515 3.467 50 50 HGGA C[C@]12[C@H](I)[C@@H]3[C@@H]4[C@@H]5C[C@H]3[C@@H]1[C@@H]5[C@@H](I)[C@H]42 245227927 YYOJUCRKMCIPST-QLGKLTIASA-N 412.052 3.371 50 50 HGGA C[C@@H]1CCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O 1875388984 XLVROYQOCHYYPQ-PXAZEXFGSA-N 406.570 3.042 50 50 HGGA Cc1cccc(C(=O)NCC(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)c1 4210884 BSKJJBDYQKRDFE-AUEPDCJTSA-N 413.275 3.119 50 50 HGGA CC(C)c1ccc([C@@H](CNC(=O)c2scc3c2OCCO3)NC(=O)CCl)cc1 1875386100 IXYLWSUMGFTBNL-OAHLLOKOSA-N 422.934 3.469 50 50 HGGA COc1ccc2oc(=O)c(C(=O)N/N=C/c3ccc(Br)cc3)cc2c1 3132203 AEKBDVDDXKNHNB-KEBDBYFISA-N 401.216 3.328 50 50 HGGA Cc1ncc(Cl)c(C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)n1 1875386248 LUYTWDVMAYWKLM-KRWDZBQOSA-N 417.296 3.418 50 50 HGGA CCOc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccncc4)c32)cc1OCC 718581 UREGQGYNPNAXAQ-SFHVURJKSA-N 403.442 3.487 50 50 HGGA O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OCc2ccccc2)cc1 2553018 ARKNCTFISDDOIG-VULFUBBASA-N 405.429 3.285 50 50 HGGA COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC 830864 VHYKTCZMZSTUFC-HXUWFJFHSA-N 418.453 3.425 50 50 HGGA COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc(OC)c1O 755108 IVPRDFCMDUIPOK-LJQANCHMSA-N 404.426 3.122 50 50 HGGA Cc1nn(-c2ccccc2)c(O)c1/C(=N/NC(=O)c1ccccc1O)C(F)(F)F 5488108 VHDVYQONKQYBFQ-KQWNVCNZSA-N 404.348 3.288 50 50 HGGA COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccsc2)sc(C(=O)N(C)C)c1C 6825029 UKZADZWZJLLJTQ-KPKJPENVSA-N 403.485 3.152 50 50 HGGA O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc([N+](=O)[O-])cc1 4210172 BKJSPJJGCCQNJC-ZVBGSRNCSA-N 416.846 3.343 50 50 HGGA C[C@H]1CCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O 1875388985 XLVROYQOCHYYPQ-SJCJKPOMSA-N 406.570 3.042 50 50 HGGA N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@]12C(=O)Nc1c(C(F)(F)F)cccc12 1074215 QGGRKCBAYAGZCF-HXUWFJFHSA-N 423.354 3.420 50 50 HGGA O=C(NNC(=S)Nc1ccn(Cc2ccccc2F)n1)[C@@H]1C[C@H]1c1ccccc1 2803132 XYEGUJSEQCQRNT-DLBZAZTESA-N 409.490 3.192 50 50 HGGA COc1ccc(C(=O)NN(C(=O)c2ccc(OC)cc2OC)C(C)(C)C)c(OC)c1 1428695 JWDDOIGZFGWQIM-UHFFFAOYSA-N 416.474 3.307 50 50 HGGA CCCN1C(=O)/C(=N/NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c2ccccc21 5564167 GWTRTLVKGNFUFM-MUTZGBHFSA-N 415.449 3.257 50 50 HGGA C[C@H](NC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1 8221627 JNJKVZVOQWLOBE-KRWDZBQOSA-N 405.523 3.179 50 50 HGGA CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc(OC)cc1 731267 LEEXFLVHSDPOMU-AFUMVMLFSA-N 419.437 3.472 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(cccc32)[C@H](C)CC1(C)C 811617 XPFUIYQDITUVHA-SPSFWMDKSA-N 407.470 3.118 50 50 HGGA CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C(C#N)=C(N)O1 12384909 GLDJJTKAQXNWNJ-QFIPXVFZSA-N 418.472 3.256 50 50 HGGA Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 16133995 PLYQRHWXINDTOM-UFWORHAWSA-N 422.235 3.209 50 50 HGGA N#CC(=C=N)c1nc2ccccc2nc1-n1ccc(=NC(=O)c2ccc(F)cc2)cc1 334157744 VRFLKBDSFGSRPD-UHFFFAOYSA-N 408.396 3.456 50 50 HGGA CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)ccc1O 4360322 QCJNRKQPERVTIV-ZICWZVMQSA-N 407.264 3.471 50 50 HGGA O=C(CCl)N(Cc1ccccc1OCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 685944185 XCOYBOAFSSKLNI-GOSISDBHSA-N 407.919 3.020 50 50 HGGA C=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)nnc1SCC(=O)NN 4081432 DDBXREOHQWXFIP-UHFFFAOYSA-N 420.542 3.287 50 50 HGGA O=C(CCl)NC[C@H](NC(=O)[C@@H]1CCCc2ccnn21)c1ccc2ccccc2c1 1875385847 DBJDOQVGBWOAIB-PMACEKPBSA-N 410.905 3.126 50 50 HGGA CC(=O)Nc1ccc(/C=N/NC(=O)c2ccc(NC(=O)NCc3ccco3)cc2)cc1 2173825 BDOXFJQDQFHVPO-ZMOGYAJESA-N 419.441 3.324 50 50 HGGA Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccncc2)cc1 1775977377 UGSIWWGXKQKEKZ-OAQYLSRUSA-N 419.462 3.376 50 50 HGGA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)NNC(=O)c1csc2c1CC[C@H](C)C2 239402908 RGSUWFWNRXLWAW-HYDOWLNGSA-N 416.543 3.327 50 50 HGGA O=C(NNc1nc(O)c2ccccc2n1)c1cccc(-c2noc(C(F)(F)F)n2)c1 807048070 COCYFKKIYJLJBF-UHFFFAOYSA-N 416.319 3.161 50 50 HGGA CCc1cc(O)nc(NNC(=O)Nc2ccc(Sc3cccc(OC)c3)cn2)n1 1875350581 SKECGBVNDTWMSX-UHFFFAOYSA-N 412.475 3.448 50 50 HGGA Cc1cc([N+](=O)[O-])cc2c1NC(=O)/C2=N\NC(=O)COc1ccc(Cl)cc1Cl 15015430 XPBOFGIZFYRGHW-UHFFFAOYSA-N 423.212 3.061 50 50 HGGA C=CCOc1ccc(Br)c(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)c1 4210969 KQGYZXXCQWVWBF-SRZZPIQSSA-N 420.238 3.242 50 50 HGGA C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)c1 2571781 VVRSGHWJHGDZKB-UDWIEESQSA-N 402.248 3.103 50 50 HGGA CN1[C@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4ccc(Br)cc4)[C@H]3[C@H]1CC2 112029107 JQOWUEPPUWFFJG-UTRMSSBJSA-N 420.314 3.335 50 50 HGGA CCOC(=O)C1=C(C)NC(SCc2cc(O)n[nH]2)=C(C#N)[C@@H]1c1cccs1 20406617 RDAVMXWJEPYYEM-MRXNPFEDSA-N 402.501 3.369 50 50 HGGA COc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)[nH]n2)cc1 5313822 GCIPDIQJQCEHGR-KEBDBYFISA-N 415.247 3.317 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1 25763894 OKMYKTWCUCBAOB-UDWIEESQSA-N 410.459 3.116 50 50 HGGA O=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1cccs1 2856219 AGOYTYDYUPIEKA-UHFFFAOYSA-N 411.508 3.130 50 50 HGGA CC1(C)CC[C@@H](C(=O)N(CCNC(=O)CCl)Cc2cccc(Cl)c2)CO1 1875383653 BNRKLCXBSGARFM-OAHLLOKOSA-N 401.334 3.229 50 50 HGGA COc1ccc(Cl)cc1-c1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)o1 4181265 MCQMDKAVUNWPGX-XYOKQWHBSA-N 409.833 3.315 50 50 HGGA COc1c(O)cc(/C=N/NC(=O)CNc2cccc(Cl)c2)cc1Br 5660941 ZMNORDXJMZXISX-DNTJNYDQSA-N 412.671 3.379 50 50 HGGA COc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 2518507 MOJGBHBRFPLQMF-BUVRLJJBSA-N 403.438 3.363 50 50 HGGA C/C(C[C@]1(O)C(=O)Nc2ccccc21)=N\NC(=O)COc1ccc(C(C)C)cc1C 1228076 KPVMIAUPZJBSTD-DZQSVEARSA-N 409.486 3.219 50 50 HGGA COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3s2)c1[N+](=O)[O-] 4208018 IXROFVFDAJEXMT-GIJQJNRQSA-N 402.457 3.456 50 50 HGGA Cc1ccc(NC(=O)CC/C(CC(=O)C(C)(C)C)=N/NC(=O)C[N+](C)(C)C)cc1C 5684178 MTUJGAHUSAUSDG-PLRJNAJWSA-O 417.574 3.206 50 50 HGGA CCOc1c(OC)cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccncc4)c32)cc1OC 4004380 OLIOTEYUEYBAEE-KRWDZBQOSA-N 419.441 3.106 50 50 HGGA C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccncc2)cc1 5516815 INWTWKYUGSDPSF-QFEZKATASA-N 402.410 3.217 50 50 HGGA CS(=O)(=O)c1cc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)ccc1Cl 799753230 TULUOPAIPINLMT-UHFFFAOYSA-N 417.796 3.391 50 50 HGGA COc1ccc(O)c(/C=N/NC(=O)CNc2ccc(Cl)cc2Br)c1 3131297 SOOBIVHLOMYGBF-DNTJNYDQSA-N 412.671 3.379 50 50 HGGA CC(C)c1ccc([C@H](CNC(=O)c2cnc3c(n2)CCCC3)NC(=O)CCl)cc1 1875386756 YCDKBGMHPJVPKB-IBGZPJMESA-N 414.937 3.305 50 50 HGGA CC1(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O)CCC1 1875388950 WILOHGAUMKMVSY-ZDUSSCGKSA-N 420.597 3.432 50 50 HGGA CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1 2554986 PHQSQVFTGWZWKF-AWEZNQCLSA-N 410.423 3.125 50 50 HGGA in-vitro COc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21 1424404 LNVLJDOBBDAVML-XMMPIXPASA-N 415.449 3.315 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C 2810042 XRODBMNYTAYFTM-OAHLLOKOSA-N 416.390 3.073 50 50 HGGA CC(C)(C)[Si](O[C@@H]1C=C[C@H]2C(=O)OC(=O)[C@H]2C1)(c1ccccc1)c1ccccc1 169837108 OLTFWBHSEMBWPT-UIFIKXQLSA-N 406.554 3.207 50 50 HGGA Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239425989 VOPIJSAHMVYJFN-OEXQXWKBSA-N 413.109 3.277 50 50 HGGA C[C@@H](/C(=N/NC(=O)c1ccncc1)c1ccc(O)cc1)[C@@H]1OC(=O)c2ccccc21 25574061 FXTBJZLPLIOLBT-UMXXNUICSA-N 401.422 3.469 50 50 HGGA COc1ccc(NC(=S)NNC(=O)CSCc2ccccc2C)cc1OC 6401632 XJUIOFYVTRQWDT-UHFFFAOYSA-N 405.545 3.263 50 50 HGGA O=C(NNC(=O)c1ccccc1I)Nc1cccc(Cl)c1 1071402 JQYZPUROJOAONS-UHFFFAOYSA-N 415.618 3.411 50 50 HGGA COc1ccc(C(=O)NCCSSCCC(=O)O)cc1OCc1ccccn1 1875388821 RQDAWJLQTCEITH-UHFFFAOYSA-N 422.528 3.255 50 50 HGGA COc1cc(OC)c(/C=N/NC(=O)CNc2ccc(C)cc2)cc1Br 5394353 YURHZEVCWSCPQN-UFFVCSGVSA-N 406.280 3.337 50 50 HGGA Cc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@@]3(C)CC3(Cl)Cl)ccc12 2855681 AONXNJMNRDSJAH-OAHLLOKOSA-N 400.287 3.003 50 50 HGGA Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1 4209437 FQEXBWLBDOMWMP-CVKSISIWSA-N 401.466 3.454 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 239439193 ZOBXGJYNWYFWLQ-YXUGBTPSSA-N 406.394 3.350 50 50 HGGA COc1ccc(N(CC(=O)NN=C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 1203223 BDJYBWVOFFLIKH-UHFFFAOYSA-N 415.515 3.327 50 50 HGGA CCCc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@@H]3CCCO3)o2)cc1 6947457 JZPDHACSHNJDKA-KRWDZBQOSA-N 417.531 3.099 50 50 HGGA C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1 2785820 VUWDXBCFMGOVBD-AHURVMIPSA-N 401.810 3.491 50 50 HGGA CCN(CC)c1ccc(/C=N/NC(=O)c2n[nH]c3c2CCc2ccccc2-3)c(O)c1 6417971 KWLKEIHREFDSPO-ZVHZXABRSA-N 403.486 3.491 50 50 HGGA O=C(CN1CCC[C@@H](C(=O)N/N=C/c2ccoc2)C1)Nc1cc(Cl)ccc1Cl 17093465 WPYPBNKFRVSXBX-BMZJSHLCSA-N 423.300 3.387 50 50 HGGA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OCC(=O)O)cc1 4261099 LZYJEZZBYURFCT-CPOBKIPGSA-N 411.241 3.374 50 50 HGGA C[C@H](Sc1nc2ccccc2s1)C(=O)NNC(=O)Nc1ccc2c(c1)OCO2 2855966 NOLSUOUGUWTUDX-JTQLQIEISA-N 416.484 3.359 50 50 HGGA O=C(NNC(=O)C1CCCC1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2351478 BFWFZGIMGHKQDT-UHFFFAOYSA-N 417.391 3.366 50 50 HGGA [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@H]1CCSS1 222803521 QRVGYUXHOQKUHM-HNNXBMFYSA-N 406.574 3.177 50 50 HGGA COc1cc(-c2n[nH]c3c2[C@H](c2cccs2)C(C#N)=C(N)O3)cc(OC)c1OC 846323 VPBWQIUMIHMFFE-HNNXBMFYSA-N 410.455 3.382 50 50 HGGA CCn1c(=O)c(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(O)c2ccccc21 100551306 OZMWLLNCBKSHII-UHFFFAOYSA-N 420.252 3.109 50 50 HGGA N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(I)cc2)C=C1C1CC1 19536024 FGYMDHSYXPXBQB-MRXNPFEDSA-N 412.234 3.495 50 50 HGGA COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])cc(Cl)c1O 1179118 BBMPXCAZMUOWEG-FBCYGCLPSA-N 414.201 3.145 50 50 HGGA CCOC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C(O)=N1 9012839 WPFJWYRKODWEQO-HUUCEWRRSA-N 408.863 3.214 50 50 HGGA CC[C@@H](Nc1ccc(I)cc1C)C(=O)N/N=C/c1ccncc1 2748080 JOZNJLKKVFOPNZ-PZUDMAOCSA-N 422.270 3.335 50 50 HGGA CC1(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O)CCC1 1875388949 WILOHGAUMKMVSY-CYBMUJFWSA-N 420.597 3.432 50 50 HGGA COc1ccc(/C=N/NC(=O)[C@H](C)Nc2ccc(Br)cc2)c(OC)c1 1202228 UHJWHUGVBOXNRU-DQAKUKQTSA-N 406.280 3.417 50 50 HGGA COc1cccc(/C=N\NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1O 17082559 AYROFGPPPJWNOG-NKVSQWTQSA-N 402.838 3.273 50 50 HGGA C[C@]12C[C@H](Cl)[C@@]3(Cl)[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 257348259 CZJXBZPJABCCRQ-JXJRQGLWSA-N 413.341 3.166 50 50 HGGA CCOc1ccc(C(=O)N/N=C2\C(=O)Nc3cc(Br)c(C)cc32)cc1 5444492 RZNHXTQZAFXPJG-UHFFFAOYSA-N 402.248 3.242 50 50 HGGA COC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1OC 15685537 LBLILIKQRVFXJG-ZROIWOOFSA-N 400.818 3.446 50 50 HGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2)cc1 2542883 HXGWVXKCAOXJQT-ZVHZXABRSA-N 420.421 3.480 50 50 HGGA CCCc1n[nH]c2c1[C@H](c1ccccc1I)C(C#N)=C(N)O2 718514 UMBPUBFAMHTLDJ-CYBMUJFWSA-N 406.227 3.185 50 50 HGGA CCOc1ccccc1-c1cc(C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)[nH]n1 5314381 PHIPNHJGTLBRLN-YDZHTSKRSA-N 424.457 3.265 50 50 HGGA CC[C@]1(C(=O)NCCSSCCC(=O)O)CCCN(C(=O)OC(C)(C)C)C1 1875388629 JFJSQUJRGQRVQR-SFHVURJKSA-N 420.597 3.386 50 50 HGGA N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2[C@@H]1c1ccncc1 1857799985 SVLOOQVYQJIQEQ-FQEVSTJZSA-N 423.425 3.207 50 50 HGGA CCOc1cccc(C(=O)NNC(=S)Nc2sc3c(c2C(=O)OC)CCC3)c1 6657202 JDKUSDSSQXFWKZ-UHFFFAOYSA-N 419.528 3.054 50 50 HGGA CCCCOc1ccc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C(=O)O)cc1 239425916 VLPKQCCRHBLLBM-RAUXBKROSA-N 414.502 3.320 50 50 HGGA O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)c1ccc(Br)cc1 821904 VSISYVSDPBRAAK-UHFFFAOYSA-N 423.064 3.298 50 50 HGGA COc1cc(/C=N\NC(=O)CNc2ccc(C)cc2)ccc1OC(=O)c1ccco1 32593016 CFSUGFYPHHYFSS-CFRMEGHHSA-N 407.426 3.378 50 50 HGGA CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@@H]2OCc2ccccc2)[C@]2(CO2)[C@H]1O3 257355913 DMYAPOFSQDPYAJ-HIUPOVJDSA-N 406.551 3.211 50 50 HGGA CC1(C)CC(C(=O)N2CCCC[C@@H]2[C@@H](CNC(=O)CCl)Cc2ccccc2)=NO1 1875386492 RPPDKKDSSIPQDZ-IEBWSBKVSA-N 419.953 3.136 50 50 HGGA Cc1ccc(NC(=O)CCC(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C 5060851 HIFJGNOMTVPCLU-UHFFFAOYSA-N 412.534 3.321 50 50 HGGA O=C(O)c1ccccc1C(=O)NNC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1 22017769 XLRLHZURCGBFAQ-HXUWFJFHSA-N 400.434 3.152 50 50 HGGA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1 2907590 JOBNPYGSYSOBAN-ODYMTFIRSA-N 400.438 3.011 50 50 HGGA Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccccc1OCc1ccccc1 4302432 KIUZPDISMBXTAC-CVKSISIWSA-N 401.466 3.454 50 50 HGGA COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)/C=C/c1ccccc1 4347175 OAKRNAMKVUUPHJ-OXRDNBQMSA-N 401.422 3.473 50 50 HGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2)cc1 4282595 KNBVKIUMQXVWIN-BUVRLJJBSA-N 400.438 3.336 50 50 HGGA COC(=O)[C@@]12OC[C@@H](O1)[C@H](OCc1ccc(OC)cc1)[C@H]2O[Si](C)(C)C(C)(C)C 169834189 KSODHOGTFMXPAR-IIMDRIAPSA-N 424.566 3.269 50 50 HGGA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)COc3ccccc3)c2)cc1 2543186 HYIMQECIUPQZCH-BUVRLJJBSA-N 404.422 3.444 50 50 HGGA Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccccc1[N+](=O)[O-] 4457859 GGHOKIUNGIOUSE-LSCVHKIXSA-N 402.208 3.077 50 50 HGGA O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cccc(Br)c1 4282502 NIXABQGKOLMTNK-FSJBWODESA-N 410.271 3.482 50 50 HGGA COc1ccc(/C=C(/C#N)S(=O)(=O)c2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1 32690726 QXJKAKFSUNTMLF-GRSHGNNSSA-N 424.438 3.187 50 50 HGGA O=C(N/N=C/c1coc2ccccc2c1=O)C(=O)Nc1cc(Cl)ccc1Cl 2530398 PNDDJKDKRIZHPT-ODCIPOBUSA-N 404.209 3.189 50 50 HGGA CCOc1ccc(CC(=O)NNC(=S)NCc2ccc(Cl)cc2)cc1OCC 2858217 GGIAAEQVYDAUER-UHFFFAOYSA-N 421.950 3.375 50 50 HGGA Cc1ccc(CSCC(=O)NNC(=S)Nc2ccc3c(c2)OCCO3)cc1 6400694 XSTNULGCBWJENH-UHFFFAOYSA-N 403.529 3.017 50 50 HGGA Cc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1 2520290 REEXJMRMCCRWIQ-BUVRLJJBSA-N 400.438 3.336 50 50 HGGA O=C(O)CCSSCCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 1875388867 SXSBXDQABGZLNW-UHFFFAOYSA-N 413.521 3.171 50 50 HGGA CCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(OC3CCCC3)cc1)C(C#N)=C(N)O2 1423559 KMJDRTNCNDKWHU-IBGZPJMESA-N 408.458 3.055 50 50 HGGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccc(Cl)cc1 22931265 RGZJMRMOBPRRID-YDZHTSKRSA-N 405.329 3.261 50 50 HGGA O=C(Cc1cccc([N+](=O)[O-])c1)N/N=C/c1cc2cc3c(cc2nc1Cl)OCO3 252494002 NIHMSBHIDVAUQE-ZVBGSRNCSA-N 412.789 3.218 50 50 HGGA CCOc1cc(/C=N/NC(=O)c2ccccc2I)ccc1O 2379947 KDCXFINAWWYPRW-VCHYOVAHSA-N 410.211 3.159 50 50 HGGA O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cccc(OCc2ccccc2)c1 2532062 LLHMHROQYDCTSF-VULFUBBASA-N 405.429 3.285 50 50 HGGA COc1ccc(NC(=O)NNC(=O)[C@H](C)Oc2ccc(C(C)C)cc2)c(OC)c1 1118399 MWLVUTUYGRASBK-AWEZNQCLSA-N 401.463 3.447 50 50 HGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(O)cc2)c1 2520352 LJBWDCXGVDWVMR-ZVHZXABRSA-N 416.437 3.042 50 50 HGGA COc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)s3)n[nH]2)cc(OC)c1OC 867965 WQXZNCDLSBSYDD-KEBDBYFISA-N 400.460 3.236 50 50 HGGA COc1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1 169618378 RVQQDOQGJMXOAX-RNJOBUHISA-N 417.097 3.122 50 50 HGGA C[C@@]12[C@H]3[C@@H]4C[C@H]5[C@@H]([C@H]4[C@H]1I)[C@H]2[C@@H](I)[C@H]53 245227926 YYOJUCRKMCIPST-MKPNLANQSA-N 412.052 3.371 50 50 HGGA COc1ccc(/C=N/NC(=O)c2ccccc2I)cc1OC 833029 VDXFJCNLRNXOKC-VCHYOVAHSA-N 410.211 3.072 50 50 HGGA C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 4902805 YPGIZPXJDHHPJC-DEDYPNTBSA-N 401.444 3.140 50 50 HGGA CSCC[C@H](C(=O)C(C#N)=C1Nc2ccccc2N1)N1C(=O)c2ccccc2C1=O 6530990 LGWUIDQLDYFDQL-GOSISDBHSA-N 418.478 3.246 50 50 HGGA C=C[C@]1(O)[C@H]2O[C@H]3O[C@@H]([C@H]2OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3 257358796 WMNAZFQNDCIZNR-FRFABJRFSA-N 420.578 3.359 50 50 HGGA COc1ccc(OC)c(-c2n[nH]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(N)O3)c1 16286515 DDSRRCLRGITSCK-KRWDZBQOSA-N 419.397 3.220 50 50 HGGA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1 1230436 IQIDAOBIIDFIEQ-UHFFFAOYSA-N 412.851 3.498 50 50 HGGA Cc1nn(-c2ccccc2)c2sc(C(=O)N/N=C3\C(=O)Nc4ccccc43)cc12 5534243 LIGKDOXTRAJKDT-UHFFFAOYSA-N 401.451 3.482 50 50 HGGA CCOc1cc(Br)c([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1OC 5564908 MGOWHHIDGZJLIH-HNNXBMFYSA-N 405.252 3.106 50 50 HGGA COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(C(C)C)cc2)cc1OC 2913928 IGBLXLYROCSMBF-MFKUBSTISA-N 411.502 3.026 50 50 HGGA CCOC(=O)NNC(=O)[C@H]1CCCN1CCC(C#N)(c1ccccc1)c1ccccc1 225845820 YTVQHXTVVDRKCH-OAQYLSRUSA-N 420.513 3.128 50 50 HGGA C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)c1 4210822 VGJLUWQCGVMZTD-YDZHTSKRSA-N 408.483 3.152 50 50 HGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(F)cc2)c1 2520399 IUEDIYJBJHWOBH-AFUMVMLFSA-N 418.428 3.475 50 50 HGGA COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)cc(OC)c1O 1088718 NQIKWBPQBQNUEK-WYRIXSBYSA-N 408.410 3.211 50 50 HGGA C=C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](O)[C@@H](OC)O1 169836504 METGBWGAFHFPKK-GPXNEJASSA-N 412.602 3.242 50 50 HGGA CCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)c2C)cc1 1196686 KJCGJBOMISRADG-WVWKGNOCSA-N 421.497 3.473 50 50 HGGA COc1ccc(Cl)cc1NC(=S)NNC(=O)c1ccc(Br)o1 2858170 VHMLXTPHIUALPA-UHFFFAOYSA-N 404.673 3.336 50 50 HGGA COc1ccc(C(O)(C(=O)N/N=C(\C)c2ccccc2O)c2ccc(OC)cc2)cc1 100340460 KGRTVBJKXSVXKO-PCLIKHOPSA-N 420.465 3.186 50 50 HGGA NC(=O)O[C@H](c1cccc([N+](=O)[O-])c1)P(=O)(OCCCl)OCCCl 107521752 UMZQPNCKFYMULQ-NSHDSACASA-N 401.139 3.393 50 50 HGGA C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O 1875354551 ILTANXNLBLBKGQ-CYBMUJFWSA-N 406.570 3.208 50 50 HGGA COc1ccccc1[C@H](CNC(=O)c1nc2ccccc2s1)NC(=O)CCl 1875386411 PQHNCERDLURUOY-AWEZNQCLSA-N 403.891 3.131 50 50 HGGA CCOc1ccc(OC)cc1/C=N/NC(=O)COc1ccc(Br)cc1 2898275 FIGNHOBGUTUJOB-RGVLZGJSSA-N 407.264 3.386 50 50 HGGA CCOc1ccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1 19878920 GUHRXVIIFLRNKI-UFFVCSGVSA-N 422.279 3.124 50 50 HGGA Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2ccccc2O)[nH]n1 5353271 RAMYYKNUUADSSN-YDZHTSKRSA-N 400.442 3.349 50 50 HGGA CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)[C@H]2c1ccc(Cl)cc1 690788 RZEMFSZIJUOODC-LJQANCHMSA-N 412.921 3.323 50 50 HGGA Cc1ccc(-c2cc(C(=O)NNC(=O)N[C@@H]3[C@H]4CCc5ccccc5[C@@H]43)n[nH]2)cc1 772626629 FCXDNDAJMRGRLE-DZFGPLHGSA-N 401.470 3.058 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2ccc(F)cc2)nnc1-c1ccc(OC)cc1 2321145 KIHVDFOYWUQUFT-WSDLNYQXSA-N 413.478 3.355 50 50 HGGA Cc1ccc(N2C[C@@H](C(=O)N/N=C/c3cccc(Br)c3)CC2=O)cc1 1211345 GVONYGIQMNXBNL-FPQGOQEYSA-N 400.276 3.261 50 50 HGGA COc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc(OC)c1OC 711089 FCBJZYDIJASIOP-PCLIKHOPSA-N 420.465 3.099 50 50 HGGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(I)o1 1140406 ABUWROXKQJTESE-ZDUSSCGKSA-N 410.211 3.335 50 50 HGGA COC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2ccccc2)cc1OC 15012281 QHGYZXLDRCELAT-ZSOIEALJSA-N 400.818 3.446 50 50 HGGA COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCCCn3ccnc3)c2C)cc1 212749339 AZUCVFDVGFKSBJ-XSFVSMFZSA-N 403.486 3.413 50 50 HGGA CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)[C@H]2c1ccccc1Cl 690981 FKPSGISWSYXJQX-LJQANCHMSA-N 412.921 3.323 50 50 HGGA O=C(N/N=C/c1cc(Br)ccc1O)c1cc(Br)ccc1O 1500946 WECKPZXGHCJLDU-REZTVBANSA-N 414.053 3.387 50 50 HGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc3ccc(C)cc3nc2Cl)cc1 2532053 XZINJAPUACBOBJ-BHGWPJFGSA-N 410.861 3.085 50 50 HGGA C=CCOc1ccc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)cc1OCC 2907349 RBLHTDYYSCWOMB-CIAFOILYSA-N 400.504 3.299 50 50 HGGA Cc1c(-c2ccccc2)n[nH]c1C(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21 5297183 HVOBVNVZVDUBBB-UHFFFAOYSA-N 424.258 3.234 50 50 HGGA O=C(N/N=C/c1ccc(F)cc1)c1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1 2755854 XCXHHNFNTODHKR-BKHCZYBLSA-N 406.392 3.493 50 50 HGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(O)cc2)cc1 4259604 HNVSLHKTAQNGCG-ZVHZXABRSA-N 416.437 3.042 50 50 HGGA Cc1noc2nc(-c3ccco3)cc(C(=O)NCCSSCCC(=O)O)c12 1875388428 ASIXCGAHZUKKCG-UHFFFAOYSA-N 407.473 3.377 50 50 HGGA COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1 2518515 ARVNDXBRTHJJJQ-LPYMAVHISA-N 423.450 3.065 50 50 HGGA Cc1cc2c(c(=O)n1Cc1cccnc1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2 730226 XPRXAEWFKSLGPO-LJQANCHMSA-N 404.857 3.472 50 50 HGGA CCOc1ccc2ccccc2c1/C=N/NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1 725959 KAJCWJLKZXVGJH-JKQZKVTRSA-N 401.466 3.218 50 50 HGGA O=C(N/N=C/c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cscn1 1204658 ALLPEOPJLUTGGV-AWQFTUOYSA-N 405.888 3.393 50 50 HGGA CCNC(=S)NNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 6655179 IJRSPRVSOFVGKU-UHFFFAOYSA-N 410.499 3.048 50 50 HGGA Cc1cc(C)n([C@@H](C)C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)n1 1875385795 BMJNTTRWSZZLOL-OXJNMPFZSA-N 412.921 3.427 50 50 HGGA CCCCCn1c(=O)c(C(=O)N/N=C/c2ccc(O)c(OC)c2)c(O)c2ccccc21 100731146 XXCKWHNACODRSU-ZVHZXABRSA-N 423.469 3.375 50 50 HGGA COc1cc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccco1 32606201 YGFGEZKFWBTIER-MTJSOVHGSA-N 409.354 3.180 50 50 HGGA COc1cc([C@H]2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)ccc1O 1102324 ACQANESRNJDMRM-OAHLLOKOSA-N 423.494 3.420 50 50 HGGA COc1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1 239203162 RVQQDOQGJMXOAX-NDBYEHHHSA-N 417.097 3.122 50 50 HGGA CCc1ccc(NC(=O)C(=O)N/N=C/c2cc(OC)ccc2Br)cc1 2543849 XRJQBDWMIZHTIE-RGVLZGJSSA-N 404.264 3.109 50 50 HGGA CCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2cc(C)oc(=O)c21 714342 UUWHKQUQYOCXHU-OAHLLOKOSA-N 403.232 3.328 50 50 HGGA C/C(CC(=O)Nc1ccccc1)=N\NC(=O)COc1ccc(Br)cc1 5612609 HRNKAUCDZMVFOB-FYJGNVAPSA-N 404.264 3.349 50 50 HGGA Cc1cc(C)nc(S[C@H](C)C(=O)N/N=C/c2ccc(OC3CSC3)cc2)n1 1192302 IEVPUMRXKJKZLC-UMXKZIAQSA-N 402.545 3.219 50 50 HGGA COc1cc(/C=N/NC(=O)COc2cccc(C)c2)ccc1OC(=O)c1ccco1 1197730 QBXVBVZIRNASRI-YDZHTSKRSA-N 408.410 3.345 50 50 HGGA C/C(=N\NC(=O)c1ccccc1N)c1cccc(NC(=O)COc2ccccc2)c1 13322043 GQPHKDWKRYQNRE-WGOQTCKBSA-N 402.454 3.440 50 50 HGGA Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(Cl)cc1 2247084 FCUHGBPNPNJCDN-UHFFFAOYSA-N 414.874 3.253 50 50 HGGA N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cc(CN3CCOCC3)cs2)[C@@H]2CCCC=C12 1431895 NLVKFYPGNGFICO-YLJYHZDGSA-N 405.527 3.174 50 50 HGGA O=C(N/N=C/c1ccco1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 6322860 LPWBFOMUZYPOCZ-WSDLNYQXSA-N 410.817 3.274 50 50 HGGA COC(=O)c1c(NC(=S)NNC(=O)c2ccoc2C)sc2c1CC[C@H](C)C2 8300140 GDJPJAAENZPVLN-VIFPVBQESA-N 407.517 3.192 50 50 HGGA CCOC(=O)c1c(NC(=O)NN=Cc2ccc(O)c(OC)c2)sc(C(C)=O)c1C 245204332 XDVQARBLRQNXLH-UHFFFAOYSA-N 419.459 3.306 50 50 HGGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2C(F)(F)F)cc1 4292419 USPGWVOMULYGDB-BRJLIKDPSA-N 407.392 3.374 50 50 HGGA O=C(O)CCSSCCNC(=O)[C@H]1CCn2c(cnc2-c2ccccc2)C1 1875388556 GMRBWQOIOGQMPR-HNNXBMFYSA-N 405.545 3.085 50 50 HGGA CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@H]2OCc2ccccc2)[C@]2(CO2)[C@H]1O3 257355916 DMYAPOFSQDPYAJ-RBQRFLOXSA-N 406.551 3.211 50 50 HGGA Cc1ccc(O[C@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)c(Br)c1 943632 QBHGDJPCDPPJGY-IDTCLIEOSA-N 405.248 3.404 50 50 HGGA CC[C@H]1CCc2nc(O)c(C(=O)NNc3cc(Cl)nc4c3c(C)nn4C)cc2C1 1455036793 DAUSVPIWXZUYTO-NSHDSACASA-N 414.897 3.303 50 50 HGGA O=C(NNC(=O)c1cc(Br)ccc1Cl)Nc1ccc2c(c1)OCO2 2854107 ZEARROCWQXMVFE-UHFFFAOYSA-N 412.627 3.298 50 50 HGGA CC(C)C[C@H](C(=O)NCCSSCCC(=O)O)N1Cc2ccccc2C1=O 1875388615 IHUMDKDMOCJOMT-MRXNPFEDSA-N 410.561 3.029 50 50 HGGA COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(COc2ccc(F)cc2F)o1 2769458 NHCWVYSOEPOOHY-SFHVURJKSA-N 402.353 3.391 50 50 HGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1 4347378 NVFKTIKYCZODMK-MFKUBSTISA-N 403.438 3.368 50 50 HGGA CCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NC[C@@H]3CCCO3)c2C)cc1 1196689 KJCGJBOMISRADG-IMEWXKHHSA-N 421.497 3.473 50 50 HGGA CCOc1ccccc1NC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1 2852922 RLLGPEAOUKDINC-UHFFFAOYSA-N 421.522 3.339 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)csc2C1 239402542 QTUAIUZGEUEAFP-AFSSITGASA-N 418.559 3.407 50 50 HGGA C[C@]12C[C@H](Cl)[C@@]3(Cl)[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 257348258 CZJXBZPJABCCRQ-FFICGRQZSA-N 413.341 3.166 50 50 HGGA COc1cc(OC)c(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Br 669878 SHESIXCEHIMZQK-GIJQJNRQSA-N 408.208 3.138 50 50 HGGA Cc1nc(C)c(CC(=O)N2CCC(CNC(=O)CCl)(c3ccccc3)CC2)s1 1875385993 GSGDUJAATNRPAG-UHFFFAOYSA-N 419.978 3.218 50 50 HGGA COCCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CCCCC2)c2ccccc21 4185611 NSDCBXNEUOAQDM-NBVRZTHBSA-N 422.529 3.150 50 50 HGGA CCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1 5297123 UCTIQGDXHYAZCF-YDZHTSKRSA-N 424.457 3.265 50 50 HGGA CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)COc2cccc3ccccc23)c1O 35334614 UJSVJCNAOUKYRV-WSDLNYQXSA-N 409.398 3.381 50 50 HGGA O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@H]4[C@@H]5C[C@@H]3[C@H]3[C@H]5[C@@H](Br)[C@@H]4[C@H]23)c([N+](=O)[O-])c1 257347644 NQFULNLZXDXRAN-YAUVOERZSA-N 419.235 3.422 50 50 HGGA CCCc1n[nH]c2c1[C@@H](c1ccccc1I)C(C#N)=C(N)O2 718515 UMBPUBFAMHTLDJ-ZDUSSCGKSA-N 406.227 3.185 50 50 HGGA COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](C)C3)cc(Br)c1O 822983 YIWAUFBCZVZAKK-GLEZIHRCSA-N 405.248 3.224 50 50 HGGA NC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1 2531240 WVFVQRYOCZGULA-ZVHZXABRSA-N 403.394 3.127 50 50 HGGA COc1cc(C)c(S(=O)(=O)Nc2cccc(NC(=O)NN(C)C)c2)cc1Cl 252497215 QBPQOCDNAIYTQC-UHFFFAOYSA-N 412.899 3.056 50 50 HGGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)Nc2ccc(Br)cc21 3683752 JRIBLLPMJOMCGY-LJQANCHMSA-N 414.259 3.006 50 50 HGGA CCOc1ccc2ccccc2c1/C=N/NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1 4578058 KAJCWJLKZXVGJH-OJFZJGPLSA-N 401.466 3.218 50 50 HGGA C=CCOc1ccc(/C=N/NC(=O)[C@@H](C)Sc2nc(C)cc(C)n2)cc1OC 2907062 AIOKOHGBNRPQFY-VRCTWVPOSA-N 400.504 3.298 50 50 HGGA Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2)cc1 4354491 WGHYHBIHBUMDIS-BUVRLJJBSA-N 401.422 3.303 50 50 HGGA COc1cc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc(OC)c1O 1815070 HNQYMQHLHHWGQF-DJKKODMXSA-N 403.485 3.262 50 50 HGGA Cc1nn(C)c(C(=O)N/N=C/c2cccc(Br)c2)c1Br 667414 UVEQUMAREXPPEA-FRKPEAEDSA-N 400.074 3.017 50 50 HGGA COc1cc(C(=O)NCCSSCCC(=O)O)sc1Br 1875388990 XQFBDJOMKNYXPU-UHFFFAOYSA-N 400.341 3.105 50 50 HGGA C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc2ccccc2[nH]c1=O 4229136 ODKQVWKMLRJDFY-KIHMUJGBSA-N 414.259 3.208 50 50 HGGA O=C(N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21)c1cc(=O)[nH]c2ccccc12 15777361 LBZHXDYTTYGSEU-SLEBQGDGSA-N 422.444 3.209 50 50 HGGA Cc1ccc(O[C@H](C)C(=O)NNC(=S)NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 16361017 ZUGYGCDNRSOPIS-GFCCVEGCSA-N 422.894 3.019 50 50 HGGA Cc1ccccc1N1C[C@H](C(=O)N/N=C\c2ccc(Br)cc2)CC1=O 32119768 RWWDCCRIEFEQLT-ZGFXFUDXSA-N 400.276 3.261 50 50 HGGA COc1cc2c(cc1OC)[C@@H](c1cc([N+](=O)[O-])ccc1OC(C)=O)N(C(C)=O)CC2 1230785 BAAIBJBFQDVBGP-NRFANRHFSA-N 414.414 3.031 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2ccccc2F)nnc1-c1ccc(OC)cc1 2326907 VDLWRNLIQYXGDJ-WSDLNYQXSA-N 413.478 3.355 50 50 HGGA O=C(CCl)N[C@H]1CN(C(=O)c2ccn(C3CCCCC3)n2)CC[C@H]1C(F)(F)F 1875385957 GCKMHIXQDNCARZ-HIFRSBDPSA-N 420.863 3.136 50 50 HGGA COc1cc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)ccc1O 4143874 ACQANESRNJDMRM-HNNXBMFYSA-N 423.494 3.420 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2)sc2c1CC[C@@H](C)C2 4230044 MPLCZZFZIBCCNG-UMYHVIPVSA-N 413.499 3.138 50 50 HGGA CCOC(=O)C1=C(C)NC(SCc2cc(O)n[nH]2)=C(C#N)[C@H]1c1cccs1 20406619 RDAVMXWJEPYYEM-INIZCTEOSA-N 402.501 3.369 50 50 HGGA C[C@H](C(=O)NN=Cc1ccc(O)cc1)n1c(-c2ccccc2)nc2ccccc2c1=O 238937386 UZIMVZPPCRAXGC-MRXNPFEDSA-N 412.449 3.480 50 50 HGGA Cc1ccc(N(CC(=O)N/N=C/c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2897801 FIPJRMMFLDEKOS-XQNSMLJCSA-N 407.495 3.341 50 50 HGGA O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1C1CCCCC1 239302473 FIGDEIISZPQCOA-HKLHZYFVSA-N 405.130 3.097 50 50 HGGA CCOc1cc(Br)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1O 1189854 BBGYLBHYGRPRBA-GIJQJNRQSA-N 408.208 3.226 50 50 HGGA COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC 1138604 HUXVGKIGYNAPKG-HNNXBMFYSA-N 405.248 3.281 50 50 HGGA C/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N\NC(=O)COc1ccc(C(C)C)cc1C 1228078 KPVMIAUPZJBSTD-AJPHYDNBSA-N 409.486 3.219 50 50 HGGA Cc1ccc(-c2cc(C(=O)N/N=C(/CCC(=O)O)C(=O)O)c3ccccc3n2)cc1 4926141 XYPGWUWNPABEHP-MOHJPFBDSA-N 405.410 3.245 50 50 HGGA C=C[C@]1(O)[C@H]2O[C@H]3O[C@@H]([C@@H]2OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3 257358799 WMNAZFQNDCIZNR-YVHKZHIRSA-N 420.578 3.359 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(C)o2)sc2c1CC[C@@H](C)C2 4259674 OZCSUZJLOUPVTP-OHBSIKEHSA-N 417.487 3.040 50 50 HGGA O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1cccc([N+](=O)[O-])c1 1959928 ZFAYTGUVPANXLI-YBFXNURJSA-N 419.235 3.226 50 50 HGGA C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CCl 253527828 FCSHDIVRCWTZOX-QQAAOVSFSA-N 410.913 3.142 50 50 HGGA biogenic CCOC(=O)c1c(NC(=S)NNC(=O)c2ccco2)sc2c1CCCCC2 5979995 HPWCGXFAIOFBJZ-UHFFFAOYSA-N 407.517 3.418 50 50 HGGA CCc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)cc3OC)[nH]n2)cc1 867926 MGGULADMDXHQCM-YDZHTSKRSA-N 408.458 3.429 50 50 HGGA COc1cc2c(cc1OC)[C@H](c1cc([N+](=O)[O-])ccc1OC(C)=O)N(C(C)=O)CC2 1230786 BAAIBJBFQDVBGP-OAQYLSRUSA-N 414.414 3.031 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(cccc32)[C@@H](C)CC1(C)C 811619 XPFUIYQDITUVHA-MYODQAERSA-N 407.470 3.118 50 50 HGGA COc1ccc(Br)cc1/C=N/NC(=O)[C@@H](C)Sc1nc(C)cc(C)n1 1191820 BEMHVVUABOTDQS-DKSCHZSNSA-N 423.336 3.495 50 50 HGGA O=C(N/N=C/c1ccccc1C(F)(F)F)C(=O)Nc1nnc(-c2ccccc2)s1 4210444 QKBHHVFZPYYRQC-LSHDLFTRSA-N 419.388 3.313 50 50 HGGA COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)c1 1226937 OOVDJHBPZRIUPS-LJQANCHMSA-N 406.394 3.042 50 50 HGGA CC[C@H](Nc1ccc(I)cc1C)C(=O)N/N=C/c1ccncc1 2748078 JOZNJLKKVFOPNZ-BBJIBYMTSA-N 422.270 3.335 50 50 HGGA CCOC(=O)c1ccc(NC(=O)NNC(=O)CSCc2cccc(F)c2)cc1 13323978 XIGYNIRCAHRAEX-UHFFFAOYSA-N 405.451 3.089 50 50 HGGA COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)OC)[C@H]1[C@@H](Cl)[C@H](C(Cl)(Cl)Cl)[C@H]21 252428352 ZHFQQVKDSXTXHT-PHGYMRIJSA-N 402.101 3.220 50 50 HGGA O=C(NNC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 1233910 IKYIAFOQPOYKDL-FQEVSTJZSA-N 401.422 3.362 50 50 HGGA COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)c1ccc(-n2cccc2)cc1 4998999 MJOJQIQWDYXEDR-UHFFFAOYSA-N 411.443 3.026 50 50 HGGA C[C@@H](NC(=O)CCl)c1ccc(CNC(=O)c2cccc3c2OCCCO3)cc1 1875384383 OEBPATHIDYJPTC-CQSZACIVSA-N 402.878 3.194 50 50 HGGA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)c3ccc4c(c3)OCO4)c2)cc1 2542479 CRJALODPTLKPHH-ZMOGYAJESA-N 418.405 3.407 50 50 HGGA Cc1cccc(CSCC(=O)NNC(=S)Nc2ccc3c(c2)OCCO3)c1 6401315 GBPKSIBENIVKER-UHFFFAOYSA-N 403.529 3.017 50 50 HGGA O=C(NNC(=O)c1c(F)cccc1F)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 263640099 XQLKSJLRTZIMNP-UHFFFAOYSA-N 418.709 3.360 50 50 HGGA O=C(N/N=C/c1ccco1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 2581519 WIIAPBTVJKWMFP-UDWIEESQSA-N 403.847 3.498 50 50 HGGA CC(C)(C)OC(=O)N[C@@H](CI)C(=O)OCc1ccccc1 2556974 DDXFSYLOWHQCEK-LBPRGKRZSA-N 405.232 3.058 50 50 HGGA in-vitro CC[C@H](Br)C(=O)Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1 39315667 PUDRIIZYJKLZNT-AWEZNQCLSA-N 423.288 3.327 50 50 HGGA O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 4945897 LCJBNFGFHIXRPK-UHFFFAOYSA-N 402.366 3.152 50 50 HGGA C/C(=N\NC(=O)c1ccccc1O)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 18176656 LBPSOPUFTJZYRK-AGDBUHOPSA-N 405.454 3.226 50 50 HGGA O=C(CCc1ccccc1O)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1 220966099 ISNOEDPRLJSXJQ-XQNSMLJCSA-N 424.478 3.243 50 50 HGGA O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(F)cc1 239331363 KNGOOYFGULOOHX-DZDPUUJWSA-N 417.072 3.108 50 50 HGGA Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccccc2)c1 4210607 IDTALWRLTSFPHM-CVKSISIWSA-N 401.466 3.454 50 50 HGGA Cn1c(CC(=O)N2CCC(C(C)(C)CNC(=O)CCl)CC2)cc2ccccc21 1875386659 WHKCWXRQSLERMR-UHFFFAOYSA-N 403.954 3.341 50 50 HGGA COC(=O)[C@@H]1C(=O)NC(SCCc2ccccc2)=C(C#N)[C@@H]1c1ccc(OC)cc1 639066 YLDUIVMLMWVBTQ-PMACEKPBSA-N 422.506 3.409 50 50 HGGA CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)cc2)C(C#N)=C(N)O3)cc1OC 1068780 GNUFRONKZSXJBE-SFHVURJKSA-N 404.426 3.408 50 50 HGGA O=C(COc1ccccc1Cl)N/N=C/c1ccc(I)o1 1209786 RHTPHWXSFFBORH-FRKPEAEDSA-N 404.591 3.067 50 50 HGGA COc1ccccc1NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl 3130813 PCCAKYYPTPMPHK-SNVBAGLBSA-N 405.134 3.033 50 50 HGGA C/C(=N/NC(=O)c1c[nH]c2ccccc12)c1ccc(NC(=O)c2ccnn2C)cc1 5826618 NXQPQCKRISYKNH-WGARJPEWSA-N 400.442 3.308 50 50 HGGA O=C(N/N=C/c1cccc(Br)c1)[C@H](O)c1ccc(Br)cc1 1233656 VWHHFSKZODDVTK-UHPUNMKFSA-N 412.081 3.395 50 50 HGGA CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(N(C)C)cc3)n[nH]2)cc1OC 9088888 YVIGKJBETBPWGD-OEAKJJBVSA-N 407.474 3.314 50 50 HGGA O=C(NN[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O)c1ccccc1 1051239 FHNPHUPRIMRRNS-HXUWFJFHSA-N 401.422 3.045 50 50 HGGA COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccccc1 4327601 FQRKCQQRFJKPPT-BUVRLJJBSA-N 417.421 3.003 50 50 HGGA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@]21C(=O)Nc2ccc(Br)cc21 3683751 JRIBLLPMJOMCGY-IBGZPJMESA-N 414.259 3.006 50 50 HGGA COc1ccc(/C=N/NC(=O)[C@@H](C)Nc2ccc(Br)cc2)c(OC)c1 1202230 UHJWHUGVBOXNRU-ZICWZVMQSA-N 406.280 3.417 50 50 HGGA Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccccc3)c3ccccc32)cc1 5504472 CDWNYBOGTTVLDX-ROMGYVFFSA-N 412.449 3.114 50 50 HGGA C[C@@H](C(=O)NN=Cc1ccccc1O)n1c(-c2ccccc2)nc2ccccc2c1=O 238950840 ZWZCQSAYOCGVHK-INIZCTEOSA-N 412.449 3.480 50 50 HGGA COc1cc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)ccc1O 4210942 JFCQCYDWQSDCIT-LSFURLLWSA-N 417.874 3.149 50 50 HGGA COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)ccc1O 1959947 LFOFYZFLFYWBJS-RGVLZGJSSA-N 420.263 3.032 50 50 HGGA biogenic O=C(N/N=C/c1cccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1 4210200 CEUYSZYOUHZYBM-LPYMAVHISA-N 401.451 3.447 50 50 HGGA CCOc1ccc([C@@H]2C(C#N)=C(N)S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1 229915507 NQQYYZQMAOBKSB-CEXWTWQISA-N 423.469 3.307 50 50 HGGA COC(=O)c1c(NC(=O)/C(C#N)=C/c2sccc2C)sc(C(=O)N(C)C)c1C 17091106 DGAQQSGOMPQNEJ-XYOKQWHBSA-N 417.512 3.461 50 50 HGGA CCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)cc3OC)[nH]n2)cc1 9329741 KKMISHNMLKOAMA-YDZHTSKRSA-N 424.457 3.265 50 50 HGGA CCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 4210115 DAAYTEGSRNEEMM-ZVHZXABRSA-N 423.542 3.434 50 50 HGGA CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cc(Br)ccc1OC 755771 CPIHEHPDRYHEHN-HNNXBMFYSA-N 407.264 3.493 50 50 HGGA COc1ccc([C@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@@]32C(=O)Nc3ccccc32)cc1 4434554 NNBQZMVODAAMTH-LFPIHBKWSA-N 413.433 3.010 50 50 HGGA Cc1ccc(O[C@@H](C)C(=O)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1 2888785 VXMOHHKZDDAPIM-HNNXBMFYSA-N 417.893 3.290 50 50 HGGA CCN1C(=O)/C(=N/NC(=O)c2ccccc2NC(=O)c2ccccc2)c2ccccc21 100192266 WFSCSCOKWKMLQO-YYADALCUSA-N 412.449 3.440 50 50 HGGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2Br)cc1 2553692 JUYDIMOKCKKMCY-WSDLNYQXSA-N 418.291 3.118 50 50 HGGA COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1 4303182 XSWLZDKZDCGOGQ-LPYMAVHISA-N 423.450 3.065 50 50 HGGA O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc2c(c1)OCO2 4229678 LATMIKBHPJFWMA-GZIVZEMBSA-N 415.858 3.164 50 50 HGGA CCCOc1ccc(C2=N[C@@](NC(=O)c3ccccc3)(C(Cl)Cl)C(=O)N2)cc1 227155667 PKDJYHZUWGULJR-HXUWFJFHSA-N 420.296 3.282 50 50 HGGA C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\NC(N)=O)CC[C@@]43C)[C@@H]1CC/C2=N/NC(N)=S 253500071 VRARBZPXAFLRSH-MTXSCQBRSA-N 416.595 3.163 50 50 HGGA biogenic COc1cccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 4231780 ABYKDQWOCIXZHD-PXLXIMEGSA-N 409.467 3.260 50 50 HGGA CC[C@@]1(C(=O)NCCSSCCC(=O)O)CCCN(C(=O)OC(C)(C)C)C1 1875388628 JFJSQUJRGQRVQR-GOSISDBHSA-N 420.597 3.386 50 50 HGGA CCn1ncc(/N=C\c2ccc(OC)cc2)c1C(=O)N/N=C/c1ccc(OC)cc1 13959433 GXHKCSUUFUGVTL-NQGGHMMCSA-N 405.458 3.435 50 50 HGGA O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cccc(OCc2ccccc2)c1 30791568 BZSALQJMFSEJEN-TVLIRCKKSA-N 413.477 3.246 50 50 HGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2O)c1 2520216 YOQUQGUYJUHNSQ-ZVHZXABRSA-N 416.437 3.042 50 50 HGGA COC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1c[nH]nc1-c1ccc(OC)cc1 17087895 XFWHVSXXXTUCGC-UKTHLTGXSA-N 408.439 3.479 50 50 HGGA C[C@H](NC(=O)COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)c1ccccc1 5102503 REKFRZZMOLKAJU-STPJHCLOSA-N 417.465 3.412 50 50 HGGA COc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2)c(OC)c1 6397936 WMCUQLRGFAXOHZ-UHFFFAOYSA-N 409.508 3.094 50 50 HGGA C/C(C[C@]1(O)C(=O)Nc2ccccc21)=N\NC(=O)COc1ccc(Cl)cc1Cl 12343142 SFJYCJNDMFMBKH-XLHYMUBZSA-N 422.268 3.094 50 50 HGGA C[C@]12C(=O)N(C3CCCCC3)C(=O)[C@H]1[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 252383321 GZLDHLQJQPOCIY-NNCWRYISSA-N 419.157 3.487 50 50 HGGA Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nc2ccccc21 1193606 QIZBFTZFVMJOMX-DJKKODMXSA-N 419.304 3.284 50 50 HGGA COc1ccccc1-c1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1 5402882 LFRXPKONCFMVRC-KEBDBYFISA-N 415.247 3.317 50 50 HGGA O=C(COc1cccc(Cl)c1)N/N=C\c1cc2c(cc1Br)OCO2 30721792 DBJYNSBQVANVDP-GXHLCREISA-N 411.639 3.360 50 50 HGGA C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C2CCC2)c1 5612658 AOEZBHQOCYULAU-SRZZPIQSSA-N 418.295 3.075 50 50 HGGA COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12 17087659 VVPWOSUSZFFQRK-NTCAYCPXSA-N 407.451 3.041 50 50 HGGA O=C(N/N=C/c1cc(Br)ccc1O)c1n[nH]c2c1CCc1ccccc1-2 6161381 GFXXDSBMNIOKHM-UFFVCSGVSA-N 411.259 3.407 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C 2810041 XRODBMNYTAYFTM-HNNXBMFYSA-N 416.390 3.073 50 50 HGGA CCOc1cc(/C=N/NC(=O)[C@@H](O)c2ccccc2)ccc1OC(=O)c1ccccc1 3144649 AJQPOEZMWFOMCD-LWROZRRASA-N 418.449 3.488 50 50 HGGA CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1cc(OC)c2c(c1)OCO2 16309994 AHRMJGQFAZPSMI-SFHVURJKSA-N 420.421 3.206 50 50 HGGA COc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 4231843 LYIDXAOBBMUQCG-PXLXIMEGSA-N 409.467 3.260 50 50 HGGA N#CC(=C=N)C1=C(C#N)[C@H](c2cccs2)[C@H]([n+]2ccccc2)[C@](O)(c2ccccc2)N1 263591796 VHFRXZUIIQQDMP-YFNKSVMNSA-N 424.509 3.285 50 50 HGGA O=C(NNc1cccc2c1CCCC2)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 748587817 FSJHBJHTMWFWOT-SFHVURJKSA-N 417.513 3.437 50 50 HGGA O=C(CCl)NCc1ccc(CNC(=O)[C@H]2C[C@@]23CCOc2ccccc23)c(F)c1 1875386344 NTQOYQWLCFPIQM-VGOFRKELSA-N 416.880 3.037 50 50 HGGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1 2544095 NFZFTAVTQYYWLH-AFUMVMLFSA-N 405.454 3.214 50 50 HGGA Cc1nnsc1C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1 4210348 PENMBGMANCYXPV-KEBDBYFISA-N 400.847 3.483 50 50 HGGA COC(=O)c1ccc(/C=C(/c2ccc([N+](=O)[O-])o2)S(=O)(=O)C(Cl)Cl)o1 101124348 NINGXOHQIIDSPP-POHAHGRESA-N 410.187 3.242 50 50 HGGA CCc1nc(C(=O)NNc2cncc(Br)c2)nn1-c1ccccc1Cl 328590476 PQJBDQKPKOFDJT-UHFFFAOYSA-N 421.686 3.398 50 50 HGGA Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1 2542667 ZHPNHYFCTHAYLR-ZMOGYAJESA-N 421.478 3.156 50 50 HGGA COc1ccc(CCNC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC 2851365 DGKAMTOSURFGPJ-UHFFFAOYSA-N 415.559 3.353 50 50 HGGA O=C(CCl)N[C@H]1CN(C(=O)c2nc3ccccc3s2)CC[C@@H]1C(F)(F)F 1875386357 OEQCUEDTXYOLDB-ONGXEEELSA-N 405.829 3.044 50 50 HGGA Cc1[nH]c2ccc(Br)cc2c1CC(=O)N/N=C1\C(=O)Nc2ccccc21 5611845 ONGKIOQTEAXZAG-UHFFFAOYSA-N 411.259 3.254 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 100917396 ZOBXGJYNWYFWLQ-LSOMNZGLSA-N 406.394 3.350 50 50 HGGA CC(C)(C)OC(=O)NCc1cccc(C(=O)NNc2nc(O)c3ccccc3n2)c1 788000836 JUPBNYXAHMXWML-UHFFFAOYSA-N 409.446 3.117 50 50 HGGA Cc1ccc2c(c1)S[C@H](C(=O)N(CCNC(=O)CCl)Cc1ccccc1)C2 1875384199 MAAKWHIQUOIRFP-IBGZPJMESA-N 402.947 3.396 50 50 HGGA CCOc1cc(Br)c([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1OCC 818671 BLAMOKBMHALITQ-MRXNPFEDSA-N 419.279 3.496 50 50 HGGA N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@@]12C(=O)Nc1c(C(F)(F)F)cccc12 1074217 QGGRKCBAYAGZCF-FQEVSTJZSA-N 423.354 3.420 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 1151986 SWGVJILTYCUQSB-UHFFFAOYSA-N 410.835 3.252 50 50 HGGA O=C(COc1cccc(Cl)c1)N/N=C/c1ccc(I)cc1 1052455 VQQBZXDQYIEYLZ-GIJQJNRQSA-N 414.630 3.474 50 50 HGGA CCOC(=O)CN1C(=O)/C(=N\NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 5472719 HFKQQTHWINUWSU-GFMRDNFCSA-N 407.470 3.028 50 50 HGGA C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl 26892643 FCSHDIVRCWTZOX-DVTGEIKXSA-N 410.913 3.142 50 50 HGGA biogenic,world N#CCCn1cc(/C=N/NC(=O)c2ccncc2)c(-c2ccc(Br)cc2)n1 2829819 VXTRHWBGKYTEBS-FSJBWODESA-N 423.274 3.385 50 50 HGGA CC1=C(C)C[C@H](C(=O)NNC(=O)c2ccc(OC3CCCC3)cc2)[C@@H](C(=O)O)C1 3972394 JOIXREGNNWUZJO-OALUTQOASA-N 400.475 3.216 50 50 HGGA COc1cc(/C=N\NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)cc(OC)c1OC 30802529 KUBRREGWVLJDFT-AGYZGBHGSA-N 422.437 3.156 50 50 HGGA COc1cc(NC(=S)NNC(=O)CSCc2ccccc2C)cc(OC)c1 6401623 DSVYHJFFEZWVPJ-UHFFFAOYSA-N 405.545 3.263 50 50 HGGA COc1ccc(Br)cc1/C=N/NC(=O)[C@H](C)Sc1nc(C)cc(C)n1 1191816 BEMHVVUABOTDQS-BFNDQCEFSA-N 423.336 3.495 50 50 HGGA N#CC1=C(N)C(C#N)(C#N)[C@H](c2cc(CN3CCOCC3)cs2)[C@@H]2CCCC=C12 1431896 NLVKFYPGNGFICO-XLIONFOSSA-N 405.527 3.174 50 50 HGGA CCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)cc1 2597705 GGACOBXPRRNTLU-FYJGNVAPSA-N 417.307 3.384 50 50 HGGA C/C(=N\NC(=O)c1ccccc1O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 4689467 LBPSOPUFTJZYRK-WWXVOHRASA-N 405.454 3.226 50 50 HGGA O=C(N/N=C/[C@@H]1CC=CCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 6333332 QGCLJVNNPYXVLV-HFITWMCCSA-N 409.939 3.199 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2)cc1 4283419 OSFMEDLQPGDBCQ-BUVRLJJBSA-N 417.421 3.003 50 50 HGGA CCOC(=O)[C@]1(C(F)(F)F)C(C#N)=C(N)Nc2cc(-c3ccc(Cl)cc3)nn21 4686039 GGSJUWGWOYZRBE-INIZCTEOSA-N 411.771 3.144 50 50 HGGA COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1OC 5359512 DLWCHTUDHQHXPI-CIAFOILYSA-N 409.402 3.156 50 50 HGGA COc1ccc(OC)c(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(N)O3)c1 16286513 DDSRRCLRGITSCK-QGZVFWFLSA-N 419.397 3.220 50 50 HGGA COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2OC)cc1CN1CCOCC1 17087682 FNQJZSHROATIDV-QGOAFFKASA-N 407.470 3.082 50 50 HGGA COc1cc(/C=N/NC(=O)Cc2ccccc2)ccc1OCC(=O)Nc1ccccc1 873342 NWEDARMDORWILP-PCLIKHOPSA-N 417.465 3.406 50 50 HGGA N#CC1=C(N)Oc2n[nH]c(CSc3ccccc3)c2[C@]12C(=O)Nc1ccccc12 4014100 HTXDTQGUPGHHPG-OAQYLSRUSA-N 401.451 3.026 50 50 HGGA COc1cc(OC)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Br 1227843 JXRWGZRBEVALJO-INIZCTEOSA-N 405.248 3.281 50 50 HGGA C/C(CC(=O)Nc1ccccc1)=N\NC(=O)c1ccccc1I 102309627 WBKVVTSIUYTJMZ-UDWIEESQSA-N 421.238 3.426 50 50 HGGA Cc1ccc(-c2csc3ncn(CC(=O)NN=Cc4ccccc4O)c(=O)c23)cc1 245241881 SKTSFMDHCGAJCH-UHFFFAOYSA-N 418.478 3.289 50 50 HGGA COc1ccc(NNC(=O)C(O)(c2cccc(OC)c2)c2cccc(OC)c2)cc1 1123025 GXNRSVMLNSSSBC-UHFFFAOYSA-N 408.454 3.092 50 50 HGGA COc1c(Br)cc(/C=N/NC(=O)c2cc(C)n[nH]2)cc1Br 1190859 BTCPBTSLZKANAY-OMCISZLKSA-N 416.073 3.016 50 50 HGGA O=C(CCCCCCCC(=O)N/N=C/c1ccccc1O)N/N=C/c1ccccc1O 4956233 WBQZVPCIBYNYMD-MUPYBJATSA-N 424.501 3.429 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100916621 NVFCZEBAHARYNQ-KODHJQJWSA-N 404.378 3.126 50 50 HGGA C=C[C@]1(O)[C@H]2O[C@H]3O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3)[C@H]2OCc1ccccc1 257358798 WMNAZFQNDCIZNR-POJIZZPGSA-N 420.578 3.359 50 50 HGGA COc1ccc([C@@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@]32C(=O)Nc3ccccc32)cc1 4434560 NNBQZMVODAAMTH-SHACYNPGSA-N 413.433 3.010 50 50 HGGA O=C(NNc1nc(-c2ccccc2)no1)C1(c2ccc(F)cc2F)CCOCC1 761159472 QVBPNBPRYIESCS-UHFFFAOYSA-N 400.385 3.206 50 50 HGGA Cc1cc(=O)oc2cc(NC(=S)NNC(=O)c3cn(C)c4ccccc34)ccc12 1121215 YREVOTWXCMUHEZ-UHFFFAOYSA-N 406.467 3.225 50 50 HGGA Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCc1ccccc1 2552030 ZLYWJDZHEFSUKT-UHFFFAOYSA-N 405.292 3.225 50 50 HGGA O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1cc2ccccc2nc1Cl 4282056 CLGCLFAXRUYABZ-AUEPDCJTSA-N 401.253 3.422 50 50 HGGA Cc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1 2520305 MQVTYAKYKJCVLY-LPYMAVHISA-N 407.451 3.365 50 50 HGGA O=C(CCl)NC1(CNS(=O)(=O)c2cc(Cl)sc2Cl)CCCCC1 1875385753 ASSWZHNXCCIQJN-UHFFFAOYSA-N 419.783 3.391 50 50 HGGA O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 2519967 JKQIQEPIOJUUAL-ZVHZXABRSA-N 404.422 3.493 50 50 HGGA COc1ccc(C(=O)NNC(=O)c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1 263639860 MKMLUZNHUBIHRW-UHFFFAOYSA-N 412.755 3.090 50 50 HGGA CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccncc4)c32)cc1OCC 718580 UREGQGYNPNAXAQ-GOSISDBHSA-N 403.442 3.487 50 50 HGGA CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)NC(C#N)=C(Cl)Cl)o1 1857800302 RYUDPYOFRFCPQG-UHFFFAOYSA-N 414.270 3.000 50 50 HGGA CCOc1ccc(Br)c(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)c1 4209760 FLGNXULXPMBKLP-KEBDBYFISA-N 408.227 3.076 50 50 HGGA COc1ccccc1[C@@H]1CC(=O)NC(SCC(=O)NCc2ccccc2)=C1C#N 9015234 PHKOXHRRUZWLFE-KRWDZBQOSA-N 407.495 3.083 50 50 HGGA Cn1c(SCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc21 946841 QLEZOLIGOSPCMG-DJKKODMXSA-N 403.851 3.377 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3)cc2)cc1OC 2584755 QWMMNDMBXWRRID-ZVHZXABRSA-N 420.421 3.393 50 50 HGGA C/C(=N/NC(=O)c1c[nH]c2ccccc12)c1cccc(NC(=O)c2ccnn2C)c1 5826620 DGWKIBLDGLRGQS-WGARJPEWSA-N 400.442 3.308 50 50 HGGA N#C/C(C(=O)COC(=O)c1nnc(O)c2ccccc12)=C1\Nc2ccccc2S1 952963187 ZTTCLAWNTDLVAI-UYRXBGFRSA-N 404.407 3.014 50 50 HGGA CC(=C/c1ccccc1)/C=N/NC(=O)CNC(=O)c1cccc(Br)c1 2544099 BYYZRWJWDBMRLQ-CIQAXZLMSA-N 400.276 3.384 50 50 HGGA COc1ccc(NC(=O)NNC(=O)CSc2nc3ccccc3s2)c(OC)c1 2855959 PJCWCQUTWOUNLL-UHFFFAOYSA-N 418.500 3.259 50 50 HGGA O=C(O)[C@@H](Br)C12C[C@@H]3C[C@H](C1)CC([C@@H](Br)C(=O)O)(C3)C2 257347680 PXYZNQHXPDCSOC-ZHVMKKQWSA-N 410.102 3.269 50 50 HGGA CCOC(O)=C1C=CC(=NC(=O)[C@@H]([C@@H](C)Cl)S(=O)(=O)c2ccccc2)C=C1 334158627 XUYHSXVLNPMYHC-CXAGYDPISA-N 409.891 3.356 50 50 HGGA C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\NC(N)=O)CC[C@@]43C)[C@H]1CC/C2=N/NC(N)=S 253500070 VRARBZPXAFLRSH-LOLOYZIXSA-N 416.595 3.163 50 50 HGGA biogenic C[C@]12C[C@H](Cl)[C@@]3(Cl)[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@]2(O)C(=O)CO 257348257 CZJXBZPJABCCRQ-BMXPDEKXSA-N 413.341 3.166 50 50 HGGA C=CC(=O)N1CCC(C(=O)NN(CC)C(=O)OC(C)(C)C)(c2ccccc2)CC1 1875371627 HMCLYOOQRUQCFM-UHFFFAOYSA-N 401.507 3.021 50 50 HGGA CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1C(=O)NCCSSCCC(=O)O 1875388844 SHHLDLDAUKPPSV-KBPBESRZSA-N 420.597 3.290 50 50 HGGA N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2nnc(N)s2)cs1 12428324 TYVFBSFKAGCMHT-CYBMUJFWSA-N 417.541 3.289 50 50 HGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(C)o2)cc1 4230041 BKSCHJFYXHYILF-YDZHTSKRSA-N 404.426 3.238 50 50 HGGA COc1cccc([C@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)c1OC 1226934 BVJSIWBSXSLMRE-SFHVURJKSA-N 406.394 3.042 50 50 HGGA O=C(NNC(=S)NC[C@H]1CCCO1)[C@H](Sc1ccccc1)c1ccccc1 5041787 MIXCKRFFJVSQSO-SJLPKXTDSA-N 401.557 3.194 50 50 HGGA CCOc1cc(/C=C(\C#N)C(N)=S)ccc1OCC(=O)Nc1ccccc1OC 1071063 WJTOMBBBRHZUSW-XNTDXEJSSA-N 411.483 3.304 50 50 HGGA CCOc1ccc(NC(=O)CCC(=O)NNC(=O)Nc2cccc(Cl)c2)cc1 2551988 YGCOZOMPZUTJAW-UHFFFAOYSA-N 404.854 3.310 50 50 HGGA CCOc1cc(/C=C(\C#N)C(=O)NCc2cccnc2)c(Br)cc1O 17082322 PHPNZDVMHQUBNA-MKMNVTDBSA-N 402.248 3.172 50 50 HGGA Cc1ccc(-c2cc(C(=O)NNC(=O)N[C@@H]3[C@H]4CCc5ccccc5[C@H]43)n[nH]2)cc1 772626637 FCXDNDAJMRGRLE-IOMROCGXSA-N 401.470 3.058 50 50 HGGA Cc1cc(NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)nc(N)n1 1455032189 VASMAGCLAJLERY-UHFFFAOYSA-N 405.487 3.293 50 50 HGGA CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@H]1c1cc(OC)c2c(c1)OCO2 16309997 AHRMJGQFAZPSMI-GOSISDBHSA-N 420.421 3.206 50 50 HGGA CCCCn1c(=O)c(C(=O)N/N=C/c2ccc(O)c(OCC)c2)c(O)c2ccccc21 299738346 YXDCVJJLXAMSPN-ZVHZXABRSA-N 423.469 3.375 50 50 HGGA CN(C)c1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 4230191 AMYCFBFJBWZDIZ-XQNSMLJCSA-N 422.510 3.317 50 50 HGGA CCOCCOCC[C@@H](C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1 8828787 PJVWARJPIQMTMF-NRFANRHFSA-N 404.443 3.375 50 50 HGGA C=C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](O)[C@H](OC)O1 169836502 METGBWGAFHFPKK-AKFKNWHVSA-N 412.602 3.242 50 50 HGGA N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@@H]1c1ccccc1[N+](=O)[O-] 2365599 OJKNQXGZULLCFE-OAHLLOKOSA-N 408.439 3.305 50 50 HGGA N#Cc1c(NC(=O)C(=O)N/N=C/c2c(O)ccc3ccccc23)sc2c1CCCC2 4210179 RXHMFHWKPWMRSJ-WYMPLXKRSA-N 418.478 3.446 50 50 HGGA CCCCOc1ccc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)cc1 225584378 VLPKQCCRHBLLBM-XEYPJELSSA-N 414.502 3.320 50 50 HGGA C/C(=N/NC(=O)[C@@H]1C[C@@H]1c1ccc(C)cc1)c1ccc(NC(=O)CCC(=O)O)cc1 13321987 XQWSWXGOKKEHQA-JRWMAURKSA-N 407.470 3.442 50 50 HGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(C)o2)c1 2520256 PRISRTYBKYTMTJ-YDZHTSKRSA-N 404.426 3.238 50 50 HGGA O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1 4210422 RFLDDQMCJUTBAE-WSDLNYQXSA-N 417.450 3.153 50 50 HGGA Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2ccccc2F)o1 4647112 PZCWTPCFBMXBDY-ZBKNUEDVSA-N 405.773 3.297 50 50 HGGA CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@H]1c1ccc(OCC)c(OCC)c1 1480510 PWZMUFBBZOXPIF-KRWDZBQOSA-N 406.866 3.348 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(C)cc2)sc2c1CCCC2 5672869 UGRLHTXZNZBXAG-WSDLNYQXSA-N 413.499 3.201 50 50 HGGA Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cn(-c4ccncc4)nc3C)sc2n1 1875259020 FMTGCSFVJIFTPY-NUGSKGIGSA-N 405.487 3.148 50 50 HGGA O=C(CCl)N(Cc1ccccc1OCc1ccccc1)[C@H]1CCS(=O)(=O)C1 685944186 XCOYBOAFSSKLNI-SFHVURJKSA-N 407.919 3.020 50 50 HGGA C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C 2530445 ITBUYWKOEMEOKA-CIAFOILYSA-N 416.275 3.411 50 50 HGGA C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(C)cc1 2544054 PNWBIOKOZPUMBM-CIAFOILYSA-N 416.275 3.411 50 50 HGGA O=C(NNS(=O)(=O)c1cnc2ccccc2c1)c1cc2c(s1)CCCCC2 170617728 QJSDGURUWJQNNE-UHFFFAOYSA-N 401.513 3.189 50 50 HGGA O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)C(=O)Nc1ccccc1 4354342 NLMNDHDMQQJSOU-ZVHZXABRSA-N 405.385 3.134 50 50 HGGA N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccc(Oc2ccccc2)c(F)c1 12960355 TUUDTZYKFIWRRQ-IBGZPJMESA-N 406.369 3.282 50 50 HGGA C[C@H]1CCn2ncc(C(=O)N[C@@H](CNC(=O)CCl)c3ccc4ccccc4c3)c2C1 1875385903 FCCWCIHJYGRKFY-YWZLYKJASA-N 424.932 3.445 50 50 HGGA CCOC(=O)CC1=C(C(=O)OCC)[C@H](c2ccccc2C(F)(F)F)C(C#N)=C(N)O1 989034 PQTCOSWZYAKYCI-MRXNPFEDSA-N 424.375 3.283 50 50 HGGA CCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 4287024 GDDZNMJIMLJEQE-OEAKJJBVSA-N 405.410 3.150 50 50 HGGA C=CC(=O)N1CCCc2cc(C(=O)NNC(=O)c3cc(F)c(F)cc3Cl)ccc21 2325889737 OWZGRHRWAKIWFV-UHFFFAOYSA-N 419.815 3.158 50 50 HGGA COc1ccc(NC(=S)NNC(=O)CSCc2ccc(C)cc2)cc1OC 6400666 ULNAETFEFOGAOY-UHFFFAOYSA-N 405.545 3.263 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 100918771 PVCJXCAVPAEXEE-OYUDYFSCSA-N 404.378 3.126 50 50 HGGA N#CC(=C=N)C1=C(C#N)[C@H](c2cccs2)[C@@H]([n+]2ccccc2)[C@](O)(c2ccccc2)N1 263591793 VHFRXZUIIQQDMP-GMKZXUHWSA-N 424.509 3.285 50 50 HGGA CCCCCCCCCC(=O)NCC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1 102293600 ICNQHXPEZZRIOC-BUVRLJJBSA-N 421.538 3.419 50 50 HGGA COc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)cc(Cl)c1OCC(=O)O 12418875 MJLIKDYPLUZAGI-CHHVJCJISA-N 400.818 3.035 50 50 HGGA CCOC(=O)CSC1=C(C#N)[C@@H](c2ccccc2Cl)[C@@H](C(=O)OC)C(O)=N1 841793 AANFFBFJGDXJBT-HUUCEWRRSA-N 408.863 3.214 50 50 HGGA CC(=O)N(N=Cc1ccc([N+](=O)[O-])o1)c1nc2ccccc2c(=O)n1-c1ccccc1 252678568 FLDJSJIEPCUBHQ-UHFFFAOYSA-N 417.381 3.274 50 50 HGGA Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](Br)[C@@H](Br)C[C@@H]32)cc1 101042928 LTYZJLPKSJCINJ-PYJNHQTQSA-N 423.170 3.305 50 50 HGGA Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 2532070 HKYUJJBDPIGHJZ-CVKSISIWSA-N 401.466 3.454 50 50 HGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccs2)cc1 4282432 OSGAISGAGUPKPS-LPYMAVHISA-N 406.467 3.398 50 50 HGGA O=C(Cc1ccc(Cl)c(Cl)c1)NNC(=S)Nc1ccc2c(c1)OCCO2 6402290 ATIYTJPBPSQNQE-UHFFFAOYSA-N 412.298 3.325 50 50 HGGA O=C(N/N=C/c1cccs1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 2941459 MWAHESJJPGDAMD-PPMYHTGOSA-N 419.462 3.398 50 50 HGGA Cc1cc(=O)oc2c(/C=N\NC(=O)c3ccc(Br)cc3O)c(O)ccc12 16671440 YFSAHGCEEPUBHC-ZBKNUEDVSA-N 417.215 3.039 50 50 HGGA C/C(=N\NC(=O)c1csc2c1CC[C@H](C)C2)c1ccc(NS(C)(=O)=O)cc1 17083234 LRFDJHKRPROPMP-JBBFIGJUSA-N 405.545 3.398 50 50 HGGA Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 2839103 KNEQSYNSOLUDBW-AWQFTUOYSA-N 416.390 3.170 50 50 HGGA O=C(N/N=C/c1ccc(OC[C@@H]2COCCO2)cc1)c1ccc(Br)cc1 1195762 ITGNYSARGJOTTL-NIQDBXHUSA-N 419.275 3.007 50 50 HGGA C[C@@H]1CCC[C@]1(NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O 1875388986 XLVROYQOCHYYPQ-SJKOYZFVSA-N 406.570 3.042 50 50 HGGA Cc1cc(NNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)nc(C)n1 736716290 AQJLWSRGQMPBMF-GOSISDBHSA-N 413.481 3.161 50 50 HGGA CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=O)cc1 2543142 OGEVUBIRUSILSQ-SRZZPIQSSA-N 420.263 3.459 50 50 HGGA C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CCl 118913616 FCSHDIVRCWTZOX-XGKZOERBSA-N 410.913 3.142 50 50 HGGA biogenic COc1cc(Cl)cc(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c1O 16677531 AFPKIDFMEXDVHD-LMYHHNOQSA-N 412.829 3.498 50 50 HGGA COc1ccc(O)c(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1 4210397 LZYROENFXMMRHK-LSFURLLWSA-N 417.874 3.149 50 50 HGGA Cc1ccc(-c2cc(C(=O)NNC(=S)NC[C@H]3CCCO3)c3ccccc3n2)o1 2855758 NWJIINHHELUKFW-CQSZACIVSA-N 410.499 3.091 50 50 HGGA Cc1cc2c3c(c1C)[C@]1(C(=O)N3C(C)(C)C[C@@H]2C)C(C#N)=C(N)Oc2[nH]nc(C)c21 5074932 CTKINVNRJZDMRN-BSNNYGBQSA-N 403.486 3.340 50 50 HGGA CCOC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@@H](C(=O)OC)C(O)=N1 841795 AANFFBFJGDXJBT-LSDHHAIUSA-N 408.863 3.214 50 50 HGGA Cc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)cc1Cl 3072795 LQKLWPCRSQUMPO-UFWORHAWSA-N 410.655 3.205 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)nc2ccccc21 4951513 VJSIAWNGCMJTBU-SRZZPIQSSA-N 414.487 3.021 50 50 HGGA Cc1ccc(C(O)(C(=O)N/N=C2\C(=O)N(C)c3ccccc32)c2ccc(C)cc2)cc1 5504442 PGCDHZVEKXCTAD-ROMGYVFFSA-N 413.477 3.036 50 50 HGGA CCOC(=O)CSC1=C(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)OC)C(O)=N1 9012834 WPFJWYRKODWEQO-GJZGRUSLSA-N 408.863 3.214 50 50 HGGA O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccccc1OCc1ccccc1 4283276 JOWFTEFAKAUHFP-VULFUBBASA-N 405.429 3.285 50 50 HGGA O=C(N/N=C/c1ccccc1OCCOc1ccc([N+](=O)[O-])cc1)c1ccncc1 4603127 KHAPIKBUZYHPLV-HZHRSRAPSA-N 406.398 3.212 50 50 HGGA O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cccc(OCc2ccccc2)c1 30791559 BZSALQJMFSEJEN-BGKRVTQDSA-N 413.477 3.246 50 50 HGGA C/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N\NC(=O)COc1ccc(Cl)cc1Cl 12343141 SFJYCJNDMFMBKH-YRJNPLERSA-N 422.268 3.094 50 50 HGGA N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(I)cc2)C=C1C1CC1 19536022 FGYMDHSYXPXBQB-INIZCTEOSA-N 412.234 3.495 50 50 HGGA CCCc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@H]3CCCO3)o2)cc1 6947464 JZPDHACSHNJDKA-QGZVFWFLSA-N 417.531 3.099 50 50 HGGA CCOc1ccc([C@@H]2C(C#N)=C(N)S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 229915465 GCRSFEABFCYYIJ-HSALFYBXSA-N 419.506 3.476 50 50 HGGA Cc1ccc2c(c1)S[C@@H](C(=O)N(CCNC(=O)CCl)Cc1ccccc1)C2 1875384200 MAAKWHIQUOIRFP-LJQANCHMSA-N 402.947 3.396 50 50 HGGA O=C(N/N=C/c1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 2521863 PHAUKCGXKWXZBI-UDWIEESQSA-N 403.847 3.498 50 50 HGGA CCOC(=O)c1ccc(NC(=S)NNC(=O)CSCc2ccccc2C)cc1 6392680 DMSVEGYNVAZDSY-UHFFFAOYSA-N 417.556 3.423 50 50 HGGA COc1cccc(/C=N/NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c1O 6674350 DAUIJWOTZLCKQP-NXUONHHFSA-N 421.478 3.384 50 50 HGGA O=C(O)COc1ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc1 4260935 WNOWPURGPALVLT-ZVHZXABRSA-N 404.422 3.346 50 50 HGGA COc1ccc(CCCCC(=O)NCCSSCCC(=O)O)cc1OC 1875388965 WRZXDFNWKHKIQR-UHFFFAOYSA-N 401.550 3.389 50 50 HGGA COc1cccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)c1 13497315 SYZQQPAJYFWRJA-UHFFFAOYSA-N 400.287 3.399 50 50 HGGA COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1O 15933905 PKUGXGRKRVHFRQ-ZVHZXABRSA-N 420.421 3.393 50 50 HGGA O=C(COc1ccc(Cl)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1 4179836 YUWPNOJOQNZRIB-CIAFOILYSA-N 402.838 3.378 50 50 HGGA Cc1cc2c3c(c1C)[C@@]1(C(=O)N3C(C)(C)C[C@@H]2C)C(C#N)=C(N)Oc2[nH]nc(C)c21 5074931 CTKINVNRJZDMRN-RULNZOCKSA-N 403.486 3.340 50 50 HGGA CCOc1ccc(NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1 25757794 FFAWIBUNMWBLKQ-NSHDSACASA-N 419.161 3.423 50 50 HGGA COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2ccc(C)s2)n[nH]1 13285431 KDJLWYWXPYMTHR-KEBDBYFISA-N 400.460 3.236 50 50 HGGA CC(C)(C)C[C@@H]1CN(C(=O)COc2ccc3c(c2)CCC3)C[C@H]1NC(=O)CCl 1875383477 WIIZHDZSCGABEV-IEBWSBKVSA-N 406.954 3.172 50 50 HGGA COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Br)s3)n[nH]2)ccc1O 868134 QYLWPNDSDJWZMU-QGMBQPNBSA-N 421.276 3.379 50 50 HGGA COc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1OC(=O)c1ccc(C)cc1 4360456 GNYKRXVLEJPWLG-ZMOGYAJESA-N 420.421 3.398 50 50 HGGA Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 2532038 ASAROZHHOGLWTE-ZMOGYAJESA-N 421.478 3.156 50 50 HGGA CC(C)[C@@H](C(=O)NCCSSCCC(=O)O)[C@@H](C)NC(=O)OC(C)(C)C 1875354886 SBTLWCRRGACOOE-TZMCWYRMSA-N 408.586 3.144 50 50 HGGA C[C@H]1CCn2ncc(C(=O)N[C@H](CNC(=O)CCl)c3ccc4ccccc4c3)c2C1 1875385901 FCCWCIHJYGRKFY-MGPUTAFESA-N 424.932 3.445 50 50 HGGA COc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1OCc1ccccc1 4263903 LTGDEIKUVJYTMH-ZVHZXABRSA-N 415.453 3.169 50 50 HGGA O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc3c(c2)OCO3)n[nH]1 9331849 HIJKSXPAVDCJIK-FOKLQQMPSA-N 400.394 3.428 50 50 HGGA C[C@H]1CCC[C@]1(NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O 1875388987 XLVROYQOCHYYPQ-YVEFUNNKSA-N 406.570 3.042 50 50 HGGA CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)OC)c(OC)c2)c1 4723679 QRVDDHWGZYFRFP-YBEGLDIGSA-N 410.426 3.191 50 50 HGGA CCOC(=O)[C@@H](Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl 900782 MLKCGVHIFJBRCD-JTQLQIEISA-N 412.195 3.243 50 50 HGGA biogenic,in-vitro O=C(N/N=C/c1coc2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1Cl 2530350 JKHCBFCEDQBLKI-ODCIPOBUSA-N 404.209 3.189 50 50 HGGA CCOC(=O)[C@@]1(C(F)(F)F)C(C#N)=C(N)Nc2cc(-c3ccc(Cl)cc3)nn21 4686041 GGSJUWGWOYZRBE-MRXNPFEDSA-N 411.771 3.144 50 50 HGGA CNC(=S)NNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 17090225 ZJBWHFJWGSIMTH-UHFFFAOYSA-N 415.316 3.403 50 50 HGGA CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(CC)cc1 2544073 GHRCQHPIIPUJSQ-CIAFOILYSA-N 418.291 3.499 50 50 HGGA CC(C)(C)OC(=O)N1Cc2ccc(C(=O)NNc3nc(O)c4ccccc4n3)cc2C1 769653062 ITOQKOJCUBIOMT-UHFFFAOYSA-N 421.457 3.343 50 50 HGGA COc1cc(Br)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC 1145524 KEHXCDNPWCRYPA-MRXNPFEDSA-N 405.248 3.281 50 50 HGGA O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)C(=O)Nc1ccc(Cl)cc1 2520058 DJNLMSYQHCQABI-ODCIPOBUSA-N 404.209 3.189 50 50 HGGA CCOC(=O)c1ccc(NC(=S)NNC(=O)c2ccc(N(CC)CC)cc2)cc1 9186925 JEOABLUDSZFFOB-UHFFFAOYSA-N 414.531 3.341 50 50 HGGA Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NNc1nc(-c2ccncc2)no1 1875257418 CGZZICMBUFERCM-CMDGGOBGSA-N 401.430 3.091 50 50 HGGA O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)C(=O)Nc1ccccc1Cl 2518482 VPKZEMGLKKAXEA-WSDLNYQXSA-N 411.801 3.241 50 50 HGGA Cc1ccccc1NC(=S)NNC(=O)[C@H](C)Cn1nc(C)c(Br)c1C 2795728 YLTYCJXWTIYXBE-LLVKDONJSA-N 424.368 3.225 50 50 HGGA C/C(=N\NC(=O)c1ccccc1I)c1cccc([N+](=O)[O-])c1 4550458 XAKVXIALYOQMTI-LICLKQGHSA-N 409.183 3.353 50 50 HGGA O=C(CN1C(=O)/C(=N\NC(=O)Nc2ccccc2)c2ccccc21)Nc1ccccc1 100431430 MWVNHHJWZUUNMQ-QLYXXIJNSA-N 413.437 3.198 50 50 HGGA NC(=O)N/N=C\c1ccccc1OC[C@@H](O)Cn1c2ccccc2c2ccccc21 34713485 RHVRWBJWJGZIDQ-GWGZVGKXSA-N 402.454 3.237 50 50 HGGA O=C(N/N=C/c1coc2ccccc2c1=O)c1ccn(Cc2ccc(Cl)cc2)n1 1208785 COZYCGILKQBKJB-FOKLQQMPSA-N 406.829 3.455 50 50 HGGA COc1ccccc1N1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O 239212619 TUVGWDJKRSPHGI-ZNSHCXBVSA-N 417.097 3.122 50 50 HGGA NNC(=O)CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1 34925104 BRGQMPHTCCUBKP-UHFFFAOYSA-N 404.499 3.115 50 50 HGGA O=C(NNC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 1233911 IKYIAFOQPOYKDL-HXUWFJFHSA-N 401.422 3.362 50 50 HGGA CN1[C@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4ccc(Br)cc4)[C@@H]3[C@H]1CC2 146302972 JQOWUEPPUWFFJG-DQEVTTJGSA-N 420.314 3.335 50 50 HGGA N#CC(=C=N)C1=C(C#N)[C@H](c2cccs2)[C@@H]([n+]2ccccc2)[C@@](O)(c2ccccc2)N1 263591794 VHFRXZUIIQQDMP-JRFVFWCSSA-N 424.509 3.285 50 50 HGGA O=C(O)CCSSCCNC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1 1875388579 HFHKSDIERJUMEM-UHFFFAOYSA-N 419.450 3.477 50 50 HGGA CCOc1cc(/C=C(/C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 16699598 RQHTWXOAFMZLPB-ATVHPVEESA-N 418.453 3.134 50 50 HGGA Cc1ccc(-c2cc(C(=O)N/N=C3/C(=O)Nc4ccc(Br)cc43)[nH]n2)cc1 5297138 KKHMTMKRMMQDDR-UHFFFAOYSA-N 424.258 3.234 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N1c3c(ccc(C)c32)[C@@H](C)CC1(C)C 809853 CWUONXKETNWKIW-RZFZLAGVSA-N 421.497 3.426 50 50 HGGA COc1cc(Br)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC 1145522 KEHXCDNPWCRYPA-INIZCTEOSA-N 405.248 3.281 50 50 HGGA COc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])[nH]n2)cc1OC 5358989 DYWPWZGJYWPACY-KIFSKBGMSA-N 421.413 3.431 50 50 HGGA COc1cccc(COc2c(/C=N/NC(=O)c3cc(O)cc(O)c3)cccc2OC)c1 13322229 LPCLMYONXKTICG-ZMOGYAJESA-N 422.437 3.458 50 50 HGGA Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1 239310454 ILIHAQRYFFVASO-TVQXOTEMSA-N 413.109 3.277 50 50 HGGA O=C(NNC(=O)c1ccccc1I)Nc1ccc(Cl)cc1 1233783 JROWGISQMPLCTI-UHFFFAOYSA-N 415.618 3.411 50 50 HGGA N#C/C(=C\c1cn(CC(=O)Nc2ccccc2)c2ccccc12)C(=O)N1CCOCC1 5074139 WZOCEVADQIPZBN-NBVRZTHBSA-N 414.465 3.046 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2)sc2c1CC[C@H](C)C2 2520150 MPLCZZFZIBCCNG-AEOXGOBCSA-N 413.499 3.138 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1 3335073 ZQJAMASILWZHFV-ZMOGYAJESA-N 405.410 3.082 50 50 HGGA Cc1cc(O[C@H](C)C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)ccc1Cl 6963793 WOWVXCWTFJUERG-LLVKDONJSA-N 407.879 3.162 50 50 HGGA CCOC(=O)COc1ccc(C=NNC(=O)CCCc2ccc(OC)cc2C)cc1 252428029 OJEBPENDPGTLCB-UHFFFAOYSA-N 412.486 3.419 50 50 HGGA Cc1nc(CSc2ccc(C(=O)NNc3ccc(-n4ccnc4)nn3)cc2)cs1 788173615 AMDNYUJXRARIFM-UHFFFAOYSA-N 423.527 3.476 50 50 HGGA CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)cc([N+](=O)[O-])c1O 36030364 RBRBUHNDKVKCSX-MRXNPFEDSA-N 419.397 3.307 50 50 HGGA Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1 2544349 BNQUDHDDMNAGSF-AFUMVMLFSA-N 419.412 3.442 50 50 HGGA COc1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCC(=O)O)c(OC)c2)cc1 5059281 QNWUJMORYMPBSW-QPEQYQDCSA-N 416.817 3.366 50 50 HGGA CC/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(OC)c(OC)c1 22064686 QEQSTIQROMCAIP-HIXSDJFHSA-N 411.502 3.080 50 50 HGGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(C(=O)O)c2)cc1 4771089 AXXAWXYWTPWTDY-LJQANCHMSA-N 402.410 3.106 50 50 HGGA CCOC(O)=C1C=CC(=NC(=O)[C@@H]([C@H](C)Cl)S(=O)(=O)c2ccccc2)C=C1 334158630 XUYHSXVLNPMYHC-SUMWQHHRSA-N 409.891 3.356 50 50 HGGA N#C/C(=C/c1cnc(N2CCOCC2)nc1)C(=O)Nc1cc(Cl)ccc1Cl 207190814 ZZFCOEZIULGBDU-QPEQYQDCSA-N 404.257 3.166 50 50 HGGA CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1OC 1468611 NYGKPKKSPAELHW-CIAFOILYSA-N 409.402 3.156 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3)cc2)cc1 2578302 LCEADOPXOVCVHU-BUVRLJJBSA-N 404.422 3.444 50 50 HGGA COc1ccc(C(=O)NNC(=O)COc2ccc(-c3ccccc3)cc2)cc1OC 2867176 MXFCXPDKKKTIOU-UHFFFAOYSA-N 406.438 3.211 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(ccc(C)c32)[C@H](C)CC1(C)C 809852 CWUONXKETNWKIW-YEBMWUKDSA-N 421.497 3.426 50 50 HGGA CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2OC)C(C#N)=C(N)O1 823008 UIBRXFBWYXTCEV-MRXNPFEDSA-N 402.447 3.137 50 50 HGGA N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccc(F)cc12 4624518 BUHOZHNRLWFWSM-HSZRJFAPSA-N 400.413 3.237 50 50 HGGA O=C(Cc1cn2ccsc2n1)NNC(=O)c1cc(Cl)cc(C(F)(F)F)c1 2325744296 PKBFKJNQMFGNNV-UHFFFAOYSA-N 402.785 3.072 50 50 HGGA Cc1cc(Br)cc(/C=N/NC(=O)c2cncc(Br)c2)c1O 1218174 QWFZPFDEBRBTBY-NGYBGAFCSA-N 413.069 3.385 50 50 HGGA O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 4231899 WTSCCNGLDPEANS-KGENOOAVSA-N 424.438 3.160 50 50 HGGA C/C(=N\NC(=O)c1cnc2nc(C(F)(F)F)nn2c1O)c1ccc(CC(C)C)cc1 8782611 LBXDXSZCGBONJV-OPEKNORGSA-N 420.395 3.201 50 50 HGGA Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1 4282217 REEVKUQMNAHMFL-ZMOGYAJESA-N 421.478 3.156 50 50 HGGA [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1CCSS1 222803451 QRVGYUXHOQKUHM-OAHLLOKOSA-N 406.574 3.177 50 50 HGGA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)C(C#N)=C(SCC(N)=O)N1 2023988 OUWZHECTNGZIOY-GOSISDBHSA-N 410.524 3.301 50 50 HGGA C/C(=N/NC(=O)[C@@H]1C[C@H]1c1ccc(C)cc1)c1ccc(NC(=O)CCC(=O)O)cc1 13321991 XQWSWXGOKKEHQA-FRTJCDKSSA-N 407.470 3.442 50 50 HGGA O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccc(Cl)c(Cl)c1 19833506 HZNYMHXOIATXMP-YDZHTSKRSA-N 405.329 3.261 50 50 HGGA CCOc1ccc(OC)cc1/C=N/NC(=O)N/N=C/c1cc(OC)ccc1OCC 1215217 SNJBDXYULVSEKJ-MSKUYSOUSA-N 414.462 3.168 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(cc(C)cc32)C(C)=CC1(C)C 2847095 FTDFEJQOLORNCH-DEOSSOPVSA-N 419.481 3.336 50 50 HGGA C[C@]12[C@H](I)[C@@H]3[C@@H]4[C@@H]5C[C@H]3[C@@H]1[C@@H]5[C@H](I)[C@H]42 245227925 YYOJUCRKMCIPST-AQDGKXAZSA-N 412.052 3.371 50 50 HGGA C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1 655635 ZTXHZHFSQJTYGC-FYJGNVAPSA-N 412.471 3.176 50 50 HGGA O=C(NNC(=S)Nc1ccn(Cc2ccccc2F)n1)[C@@H]1C[C@@H]1c1ccccc1 2803131 XYEGUJSEQCQRNT-IAGOWNOFSA-N 409.490 3.192 50 50 HGGA COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](C)C3)cc(Br)c1O 822984 YIWAUFBCZVZAKK-AYVTZFPOSA-N 405.248 3.224 50 50 HGGA Cc1sc2ncn(CC(=O)NN=Cc3ccccc3O)c(=O)c2c1-c1ccccc1 238899546 GMWQADIENVJAQD-UHFFFAOYSA-N 418.478 3.289 50 50 HGGA COc1cccc(/C(C)=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)c1 95850002 AAHNJTHOQVAICM-JJIBRWJFSA-N 414.937 3.007 50 50 HGGA Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c1 252522900 BJGDJJDHDXDLAN-ZMOGYAJESA-N 406.486 3.435 50 50 HGGA O=C(O)CCSSCCNC(=O)CCc1nc(-c2ccc(Cl)cc2)no1 1875388937 WBBBDOGDAQUKEY-UHFFFAOYSA-N 415.924 3.295 50 50 HGGA C[C@@H]1CCn2ncc(C(=O)N[C@@H](CNC(=O)CCl)c3ccc4ccccc4c3)c2C1 1875385902 FCCWCIHJYGRKFY-QRWLVFNGSA-N 424.932 3.445 50 50 HGGA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NNC(=O)c2ccc(OC3CCCC3)cc2)C1 3972388 JOIXREGNNWUZJO-RBUKOAKNSA-N 400.475 3.216 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)csc2C1 4652260 ZPENMLJTAMWCIR-SNPRPXQTSA-N 404.532 3.327 50 50 HGGA O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cccc(Cl)c1Cl 19372268 BXTYTRAJJDJKLA-YDZHTSKRSA-N 405.329 3.261 50 50 HGGA C/C(CC(=O)Nc1ccccc1)=N\NC(=O)COc1ccccc1Br 102309982 AGHGCLFTTCUUGR-FYJGNVAPSA-N 404.264 3.349 50 50 HGGA O=C(CCl)NC[C@H](NC(=O)[C@H]1CCCc2ccnn21)c1ccc2ccccc2c1 1875385849 DBJDOQVGBWOAIB-VQTJNVASSA-N 410.905 3.126 50 50 HGGA O=C(N/N=C/c1ccncc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 5729506 TVMORVURZGILBE-LPYMAVHISA-N 414.874 3.300 50 50 HGGA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccccn2)cc1 2906829 OZLBFUREMMGDNH-ODYMTFIRSA-N 400.438 3.011 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100918767 PVCJXCAVPAEXEE-BIPCEHGGSA-N 404.378 3.126 50 50 HGGA O=C(CCCCCCC(=O)N/N=C/c1ccccc1O)N/N=C/c1ccccc1O 4899184 REOYKGWNUWALSU-DFEHQXHXSA-N 410.474 3.039 50 50 HGGA CCOc1cc(Br)c([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1OCC 818673 BLAMOKBMHALITQ-INIZCTEOSA-N 419.279 3.496 50 50 HGGA Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(N)=O)c2C)cc1I 1187733 UXPBLZVKMAADEK-VGOFMYFVSA-N 405.239 3.399 50 50 HGGA O=C(CCl)N[C@H]1CN(C(=O)c2nc3ccccc3s2)CC[C@H]1C(F)(F)F 1875386355 OEQCUEDTXYOLDB-KOLCDFICSA-N 405.829 3.044 50 50 HGGA C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CCl 118913617 FCSHDIVRCWTZOX-XVRGNHGESA-N 410.913 3.142 50 50 HGGA biogenic,in-vitro COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)c3ccc(O)cc3O)c2)cc1 2543772 BQZQPUZRZDCEEO-YDZHTSKRSA-N 406.394 3.090 50 50 HGGA O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 2896539 HTCRWYFGKNOVCS-RGVLZGJSSA-N 410.342 3.292 50 50 HGGA CCOC(=O)CC1=C(C(=O)OCC)[C@@H](c2ccccc2C(F)(F)F)C(C#N)=C(N)O1 989033 PQTCOSWZYAKYCI-INIZCTEOSA-N 424.375 3.283 50 50 HGGA O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccncc1 2903687 WGGQUMXKRDEJEL-CIAFOILYSA-N 407.342 3.454 50 50 HGGA C#CCOc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OC)c(OC)c1 43761089 BBDJQBBWCBYJNL-CIAFOILYSA-N 417.259 3.242 50 50 HGGA O=C(CCl)N[C@@H]1CCO[C@H]1C1CCN(C(=O)Cc2cccc3ccccc23)CC1 1875383200 KWVBBNGWHSVGPH-OFNKIYASSA-N 414.933 3.133 50 50 HGGA COc1ccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 4210853 MKOJYXLKKCHLDG-LSHDLFTRSA-N 401.875 3.443 50 50 HGGA O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccc(OC2CCCC2)cc1 6829016 AGYOOPDPLZZZLG-UHFFFAOYSA-N 401.463 3.096 50 50 HGGA O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1 4372675 GXOHPHRZWNIFHS-OEAKJJBVSA-N 419.393 3.343 50 50 HGGA O=C(O)CCSSCCNC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 1875388654 KOLXBAIKWGUBRC-UHFFFAOYSA-N 402.925 3.053 50 50 HGGA CCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1 25623285 AGJIGIRJTHOGKX-HYARGMPZSA-N 422.514 3.140 50 50 HGGA O=C1Nc2cc(Br)ccc2/C1=N/NC(=O)c1cccc(Br)c1 225413795 FMOLPLNFNQTWAN-UHFFFAOYSA-N 423.064 3.298 50 50 HGGA COc1cccc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3Cc2ccccc2)c1OC 847167 VMHISILXWPDZSK-FQEVSTJZSA-N 402.454 3.475 50 50 HGGA COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 1926537 PUVDNMMTWYAROC-UHFFFAOYSA-N 405.479 3.312 50 50 HGGA C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1 4355705 JSJVTSGFTYPGRN-UDWIEESQSA-N 402.248 3.103 50 50 HGGA N#C/C(=C/c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12)C(N)=S 4820591 QZBNJKUNTZGUMH-QPEQYQDCSA-N 404.451 3.202 50 50 HGGA COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1 2520139 RWXCAGVVTWJRIN-BUVRLJJBSA-N 416.437 3.036 50 50 HGGA CCOc1cc(/C=N/NC(=O)[C@H](O)c2ccccc2)ccc1OC(=O)c1ccccc1 3144648 AJQPOEZMWFOMCD-NJRDNMGOSA-N 418.449 3.488 50 50 HGGA COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2snnc2C)cc1 19834380 DGVIZPACNYFJDG-WSDLNYQXSA-N 418.482 3.472 50 50 HGGA Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]32)cc1 101042924 LTYZJLPKSJCINJ-DOERSZECSA-N 423.170 3.305 50 50 HGGA CC(C)c1ccc([C@H](CNC(=O)c2scc3c2OCCO3)NC(=O)CCl)cc1 1875386099 IXYLWSUMGFTBNL-HNNXBMFYSA-N 422.934 3.469 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N1c3c(cccc32)[C@@H](C)CC1(C)C 811618 XPFUIYQDITUVHA-DAOPMYJZSA-N 407.470 3.118 50 50 HGGA CC1(C)[C@@]2(C(Br)Br)CC[C@@]1(C(N)=O)[C@@H]2Br 100012822 WRGBBEYNVBRDQZ-BDGWPESGSA-N 403.940 3.158 50 50 HGGA COc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccc([N+](=O)[O-])c3)[nH]n2)c(OC)c1 5297203 UNXMKQYVKDBPSM-CIAFOILYSA-N 409.402 3.156 50 50 HGGA CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)c(O)c1 5609135 UAJMXJWEBCXORD-OEAKJJBVSA-N 407.474 3.401 50 50 HGGA COC(=O)N/N=C(/C[C@]1(O)C(=O)Nc2ccccc21)c1ccc(Cl)cc1Cl 5669575 YBVRGDSNSXHFTJ-OSVNEOKWSA-N 408.241 3.284 50 50 HGGA Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1 2530433 YAJDINBGZUZSRY-BUVRLJJBSA-N 401.422 3.303 50 50 HGGA COc1cc(/C=N/NC(=O)COc2ccccc2)ccc1OC(=O)c1ccccc1 2675374 IQNIYMXQOBRPNA-BUVRLJJBSA-N 404.422 3.444 50 50 HGGA O=C(NNc1nc2ccccn2n1)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 791243359 PDPMPZFVFRKEJD-UHFFFAOYSA-N 415.388 3.342 50 50 HGGA COc1ccccc1NC(=O)C(=O)N/N=C/c1cccc(OCc2ccccc2)c1 2518509 NJLNQHWKLIDVLI-BUVRLJJBSA-N 403.438 3.363 50 50 HGGA O=C(N/N=C/c1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 1212012 JWHFFZJCXMPWLQ-WVISFHDSSA-N 404.239 3.091 50 50 HGGA Cc1cc2c3c(c1C)[C@@]1(C(=O)N3C(C)(C)C[C@H]2C)C(C#N)=C(N)Oc2[nH]nc(C)c21 5074933 CTKINVNRJZDMRN-BGJPBQGDSA-N 403.486 3.340 50 50 HGGA O=C1Nc2ccccc2/C1=N\NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 18098833 FRZORIYCXQOYRO-UHFFFAOYSA-N 400.225 3.470 50 50 HGGA Cc1ccc(NC(=O)C(=O)NNC(=O)C(C)(C)c2ccc(OCC(C)C)cc2)cc1 225764197 YRHZDBMVNFRFTD-UHFFFAOYSA-N 411.502 3.094 50 50 HGGA O=C(CCl)NCc1ccc(CNC(=O)[C@@H]2C[C@@]23CCOc2ccccc23)c(F)c1 1875386342 NTQOYQWLCFPIQM-HTAPYJJXSA-N 416.880 3.037 50 50 HGGA N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl 6728119 AFVNHNWGGLICGC-HNNXBMFYSA-N 401.257 3.416 50 50 HGGA C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)NNc1nc(-c2ccccn2)nc2c1CCC2 748340179 BOBJBQWGYGHGTA-OAHLLOKOSA-N 415.497 3.427 50 50 HGGA C/C(=N/NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1O 100065474 KDRIBRBDAUHPFM-QJOMJCCJSA-N 423.494 3.128 50 50 HGGA O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NNc1nc(-c2ccncc2)no1 1875257430 NGXMPOFWHYOMSD-VMPITWQZSA-N 414.425 3.262 50 50 HGGA CC[C@H](Br)C(=O)NCCCCCCNC(=O)[C@@H](Br)CC 4530344 PXDBHVZJGFBJGQ-RYUDHWBXSA-N 414.182 3.126 50 50 HGGA COc1ccc(OC)c(-c2n[nH]c3c2[C@@H](c2ccc(N(C)C)cc2)C(C#N)=C(N)O3)c1 5408704 PANJUCFCUVHJQM-IBGZPJMESA-N 417.469 3.378 50 50 HGGA O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccncc1 1815859 UZMBVACDHCEXLF-VXLYETTFSA-N 401.542 3.468 50 50 HGGA CCOc1c(OC)cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccncc4)c32)cc1OC 4004381 OLIOTEYUEYBAEE-QGZVFWFLSA-N 419.441 3.106 50 50 HGGA Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)CSc1nc2ccccc2s1 252571510 YBVSUYWDIYRSHJ-SRZZPIQSSA-N 423.523 3.326 50 50 HGGA COC(=O)N/N=C(/C[C@@]1(O)C(=O)Nc2ccccc21)c1ccc(Cl)cc1Cl 5669573 YBVRGDSNSXHFTJ-CEZZIEKDSA-N 408.241 3.284 50 50 HGGA CN1C(=O)[C@]2(C(C#N)=C(N)N(c3ccccc3F)C3=C2C(=O)CCC3)c2ccccc21 1422448 LDULXTCNMLRREK-DEOSSOPVSA-N 414.440 3.261 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2OC)cc1 3572207 QDKNKIRKENFNLV-ZVHZXABRSA-N 405.410 3.082 50 50 HGGA C=CCOc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(OCCCC)cc2)c1 4260802 GYKVYGABQUQROZ-PCLIKHOPSA-N 409.486 3.310 50 50 HGGA N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccc(F)cc12 4624520 BUHOZHNRLWFWSM-QHCPKHFHSA-N 400.413 3.237 50 50 HGGA COc1ccc(N2C(=O)/C(=C\NNC(=O)c3ccccc3)c3ccccc3C2=O)cc1 5028812 HUEFOEBCZRTAFL-QNGOZBTKSA-N 413.433 3.158 50 50 HGGA Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C1/C(=O)N(C)c2ccc([N+](=O)[O-])cc21 101816799 ARJKLQBFEKCUGS-HIXSDJFHSA-N 424.457 3.076 50 50 HGGA CCOC(=O)CC1=C(C(=O)OCC)[C@H](c2c(F)cccc2Cl)C(C#N)=C(N)O1 808794 NNKVPRJJOUOENM-HNNXBMFYSA-N 408.813 3.057 50 50 HGGA Cn1c(SCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nc2ccccc21 946853 XSECFFNYEMGUBC-DJKKODMXSA-N 403.851 3.377 50 50 HGGA Cc1cc(=O)oc2cc(NC(=S)NNC(=O)Cc3c(F)cccc3Cl)ccc12 2858140 MXKRJCKQGAGEDJ-UHFFFAOYSA-N 419.865 3.454 50 50 HGGA C/C(=N\NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1 19862357 HXGYSDWHJIKJPR-LFVJCYFKSA-N 402.901 3.137 50 50 HGGA Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)c1 4210689 ASDVCERJICJFAY-CVKSISIWSA-N 415.449 3.094 50 50 HGGA CCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1 4578059 KAJCWJLKZXVGJH-YWDUTVHASA-N 401.466 3.218 50 50 HGGA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)/C(C#N)=C\c2ccc3c(c2)OCO3)C1 254871484 XVQOZYRONJYTMQ-ROYYEJFISA-N 410.470 3.293 50 50 HGGA C=CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc(O)c(OC)c1 2506243 HSOIGEFETMQZGK-RGVLZGJSSA-N 405.248 3.492 50 50 HGGA CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1 2555051 BNBKZMYOTFMWHX-KRWDZBQOSA-N 402.403 3.342 50 50 HGGA Cc1ccc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)o1 4498827 DSNOVJHCLWFSHP-MTDFZZOTSA-N 417.421 3.238 50 50 HGGA N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)C(=O)NC1CCCCC1 2507795 RMRPVEDXXWHMNC-BMRADRMJSA-N 405.502 3.041 50 50 HGGA Cc1cc(O[C@@H](C)C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)ccc1Cl 6963773 WOWVXCWTFJUERG-NSHDSACASA-N 407.879 3.162 50 50 HGGA Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2cccc(O)c2)c1F 1911530860 KVJFJJXCBRSCDY-UHFFFAOYSA-N 400.431 3.130 50 50 HGGA CCOc1cc(Br)cc(/C=N\NC(=O)CNc2ccccc2C)c1O 16671357 QNQVURRFHJJBMR-FBHDLOMBSA-N 406.280 3.424 50 50 HGGA Cc1cc(C)cc(N(CC(=O)N/N=C/c2ccncc2)S(=O)(=O)c2ccccc2)c1 3664524 DSFFIGFFTRLJRI-BUVRLJJBSA-N 422.510 3.044 50 50 HGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccco2)cc1 2520422 YBHSNNLXHXSXIY-OEAKJJBVSA-N 420.425 3.019 50 50 HGGA CC(C)c1ccc([C@@H](CNC(=O)c2cnc3c(n2)CCCC3)NC(=O)CCl)cc1 1875386757 YCDKBGMHPJVPKB-LJQANCHMSA-N 414.937 3.305 50 50 HGGA N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cccc(F)c3)ccc2[C@H]1c1ccncc1 1857799508 HFDGRFDUZCKXPK-HXUWFJFHSA-N 423.425 3.207 50 50 HGGA COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1 2520279 OWXGREWLYHPZLT-BUVRLJJBSA-N 416.437 3.036 50 50 HGGA C/C(=N\NC(=O)c1ccc(OCc2ccccc2)cc1)c1cccc(-n2cnnn2)c1 19338458 JYVSXUJTKHBNOM-KOEQRZSOSA-N 412.453 3.395 50 50 HGGA COc1cccc(NC(=O)C(C)(C)C)c1C(=O)NCCSSCCC(=O)O 1875388480 CJPYSNBXAIFOKE-UHFFFAOYSA-N 414.549 3.266 50 50 HGGA COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC 6215627 CTTCAAOTGXORJC-YDZHTSKRSA-N 413.474 3.198 50 50 HGGA biogenic,in-vitro CCOC(=O)Cc1[nH]nc2c1[C@H](c1ccc(OC3CCCC3)cc1)C(C#N)=C(N)O2 1423558 KMJDRTNCNDKWHU-LJQANCHMSA-N 408.458 3.055 50 50 HGGA COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(N)=C(C#N)[C@H]1c1ccc(Cl)cc1 12417446 JSFPXKUTTWKKIL-QGZVFWFLSA-N 423.856 3.238 50 50 HGGA COc1ccc(-c2n[nH]cc2/C=C(/C#N)C(=O)Nc2ccc3c(c2)OCO3)cc1OC 17091382 CYMKTZCEJUNAQM-AUWJEWJLSA-N 418.409 3.368 50 50 HGGA COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC 830865 VHYKTCZMZSTUFC-FQEVSTJZSA-N 418.453 3.425 50 50 HGGA O=C(N/N=C\c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1)c1cc2ccccc2o1 409194134 NGYLBHUUASGWGA-UKWGHVSLSA-N 408.399 3.374 50 50 HGGA CCOc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1OC(=O)c1ccccc1 2542617 QQGLKSFSZVJDOQ-ZVHZXABRSA-N 420.421 3.480 50 50 HGGA COc1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1 3130824 LPLGBZDHTIKHKV-SNVBAGLBSA-N 405.134 3.033 50 50 HGGA COc1cccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)[nH]n2)c1 5402566 KXKNJHRMDCBUCL-KEBDBYFISA-N 415.247 3.317 50 50 HGGA Cc1onc(C2CCCC2)c1C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)CCl 1875383118 HGIYEVSPLKECGN-OXQOHEQNSA-N 401.894 3.391 50 50 HGGA COc1cc(OC)c(C(=O)NNC(=S)Nc2cccc3ccccc23)cc1OC 1117746 ILOBQIQOBWDUQQ-UHFFFAOYSA-N 411.483 3.497 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Br)c(OC)cc1OC 1228304 DABCICVWUKQESF-MRXNPFEDSA-N 423.263 3.111 50 50 HGGA CCNC(=S)NNC(=O)c1cc(-c2cc(OC)ccc2OC)nc2ccccc12 2772044 MYIFCMLEZFYHQL-UHFFFAOYSA-N 410.499 3.048 50 50 HGGA CCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc([N+](=O)[O-])c1O 36031976 YOWXOVVWBWZCKP-INIZCTEOSA-N 421.365 3.024 50 50 HGGA COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)OC)[C@H]1[C@@H](Cl)[C@@H](C(Cl)(Cl)Cl)[C@H]21 252428353 ZHFQQVKDSXTXHT-XPFSAYHISA-N 402.101 3.220 50 50 HGGA Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2cccc(O)c2)[nH]n1 5353507 DXZAMKSHLITHHO-YDZHTSKRSA-N 400.442 3.349 50 50 HGGA COc1ccc(/C=N\NC(=O)CNc2ccc(C)cc2)cc1I 32110871 KEXXAZPJFZWLSP-JMIUGGIZSA-N 423.254 3.170 50 50 HGGA COC(=O)c1cc(C)sc1NC(=S)NNC(=O)CSCc1ccccc1 6500709 INCKPYHSMUCUPS-UHFFFAOYSA-N 409.558 3.094 50 50 HGGA COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)OC)[C@H]1[C@H](Cl)[C@@H](C(Cl)(Cl)Cl)[C@H]21 252428350 ZHFQQVKDSXTXHT-DRELSCCUSA-N 402.101 3.220 50 50 HGGA CCn1c(SCC(=O)N/N=C(\C)c2ccncc2)nnc1-c1ccc(OC)cc1 864064 ZHOHJCJXSSIUFQ-HYARGMPZSA-N 410.503 3.001 50 50 HGGA CC(=O)Oc1ccc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c(OC(C)=O)c1 1214368 AYNROEDFAMBWGL-VTGBELTLSA-N 418.833 3.108 50 50 HGGA CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC(C#N)=C(Cl)Cl)o1 1857800264 FLQLAYZWKJCMAL-UHFFFAOYSA-N 400.243 3.005 50 50 HGGA COc1cc(-c2n[nH]c3c2[C@@H](c2cccs2)C(C#N)=C(N)O3)cc(OC)c1OC 846324 VPBWQIUMIHMFFE-OAHLLOKOSA-N 410.455 3.382 50 50 HGGA COc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(OC)c1OC 1215544 KTIMXJXQRVZXDK-PCLIKHOPSA-N 420.465 3.099 50 50 HGGA CC(C)(C)OC(=O)N[C@H](CI)C(=O)OCc1ccccc1 2556973 DDXFSYLOWHQCEK-GFCCVEGCSA-N 405.232 3.058 50 50 HGGA COc1ccc(NC(=O)NNC(=O)COc2cc(C)c(Cl)c(C)c2)c(OC)c1 2853764 MHSBPOIXYDYYDR-UHFFFAOYSA-N 407.854 3.206 50 50 HGGA C=CC(=O)N1CCCc2cc(C(=O)NNC(=S)Nc3ccc(C)c(C)c3)ccc21 2325786928 DFDXTEPFGPTTDZ-UHFFFAOYSA-N 408.527 3.400 50 50 HGGA O=C(N/N=C/c1ccc(O)c(O)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1 2906209 HNKPAALWOLOTIT-VZYOJXNXSA-N 401.422 3.019 50 50 HGGA Cc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F 2794027 HNERKGFSTNIFFS-GXFFZTMASA-N 412.441 3.130 50 50 HGGA Cc1cc(C)n([C@@H](C)C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)n1 1875385794 BMJNTTRWSZZLOL-JXFKEZNVSA-N 412.921 3.427 50 50 HGGA COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](C)C3)cc(Br)c1O 822985 YIWAUFBCZVZAKK-ANRSDYALSA-N 405.248 3.224 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc4c(c3)OCO4)cc2)cc1 25504410 KMPLBSZONHSWKV-ZMOGYAJESA-N 418.405 3.407 50 50 HGGA CCCCOc1ccc(C(=O)NNC(=O)[C@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C(=O)O)cc1 239425915 VLPKQCCRHBLLBM-QGZVKYPTSA-N 414.502 3.320 50 50 HGGA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cccc(O)c3)cc2)cc1 4231828 VDUPXIQRYACSIQ-HYARGMPZSA-N 409.467 3.265 50 50 HGGA COc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(Cl)cc1 4259910 ROHFIHSIBAUHNF-DJKKODMXSA-N 410.655 3.200 50 50 HGGA COc1ccc(CCNC(=O)/C(C#N)=C/c2c[nH]nc2-c2ccccc2)cc1OC 17082382 KMTAJEUWWIVCKK-QGOAFFKASA-N 402.454 3.360 50 50 HGGA Cc1c(NC(=O)/C(C#N)=C\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C 33339405 YLTNPUSKVUQIPV-JXAWBTAJSA-N 401.470 3.096 50 50 HGGA CC1=NN(c2ccccc2)C(=O)/C1=C(\NNC(=O)c1ccccc1O)c1ccccc1 100408582 BGXXCQCJPDSERT-DQRAZIAOSA-N 412.449 3.461 50 50 HGGA Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)CSc1cccc2cccnc12 409415393 FCJKDQFTRWMSKA-ZMOGYAJESA-N 417.494 3.265 50 50 HGGA COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)cc(OC)c1O 1088720 NQIKWBPQBQNUEK-WLRWDXFRSA-N 408.410 3.211 50 50 HGGA O=C(NN[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O)c1ccccc1 100097089 FHNPHUPRIMRRNS-FQEVSTJZSA-N 401.422 3.045 50 50 HGGA CC(C)c1ccc([C@@H](CNC(=O)c2cc3n(n2)CCCC3)NC(=O)CCl)cc1 1875384932 YRJSKQOZACUYGS-LJQANCHMSA-N 402.926 3.169 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2cccs2)nnc1-c1ccc(OC)cc1 864046 MKLPSZPGPVGZBP-YBFXNURJSA-N 401.517 3.278 50 50 HGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 2532858 OJSVIPMWDQPTMQ-CVKSISIWSA-N 417.465 3.154 50 50 HGGA CCCc1n[nH]c2c1[C@@H](c1cc(OC)c(OC)cc1Br)C(C#N)=C(N)O2 1129454 KJJVSWBTMORNDH-HNNXBMFYSA-N 419.279 3.360 50 50 HGGA O=C(N/N=C/c1c(Sc2ccccn2)nc2ccccn2c1=O)c1ccccc1 1192954 VQOXGNQCTDFYHZ-OEAKJJBVSA-N 401.451 3.005 50 50 HGGA COc1cc(/C=N/NC(=O)c2cnccn2)ccc1OC(=O)c1ccccc1Cl 2543112 YDTFBAHFAKNNHA-BHGWPJFGSA-N 410.817 3.122 50 50 HGGA COc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1 4366394 TXOVHFSBEBQQHW-BUVRLJJBSA-N 404.422 3.444 50 50 HGGA O=C(CN1CCC[C@H](C(=O)N/N=C/c2ccoc2)C1)Nc1cc(Cl)ccc1Cl 17093466 WPYPBNKFRVSXBX-DKNGMTOASA-N 423.300 3.387 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N1c3c(ccc(C)c32)[C@H](C)CC1(C)C 809851 CWUONXKETNWKIW-OZAJXLCCSA-N 421.497 3.426 50 50 HGGA O=C(N/N=C/c1ccccc1Cl)c1cc(I)ccc1O 1192208 PDRZKEFENOQLHF-CAOOACKPSA-N 400.603 3.414 50 50 HGGA C=CCOc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c1 4302522 XZBUNUMPNZFFJD-FOKLQQMPSA-N 406.269 3.438 50 50 HGGA O=C1Nc2ccc(-c3ccccc3)cc2C1=NNC(=O)c1nnc(O)c2ccccc12 915947391 SFNUFFYIQZFDAR-UHFFFAOYSA-N 409.405 3.089 50 50 HGGA N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cccc(F)c3)ccc2[C@@H]1c1ccncc1 1857799507 HFDGRFDUZCKXPK-FQEVSTJZSA-N 423.425 3.207 50 50 HGGA COC(=O)c1nc(N)sc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1 100725697 BTFKVPSIMBCSIU-UHFFFAOYSA-N 419.466 3.131 50 50 HGGA C[C@H](Oc1ccc2c(c1)CCC2)C(=O)NNc1nc(-c2ccccn2)nc2c1CCC2 748340175 BOBJBQWGYGHGTA-HNNXBMFYSA-N 415.497 3.427 50 50 HGGA CCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1 4578060 KAJCWJLKZXVGJH-ACTINIDNSA-N 401.466 3.218 50 50 HGGA CCOC(O)=C1C=CC(=NC(=O)[C@H]([C@@H](C)Cl)S(=O)(=O)c2ccccc2)C=C1 334158628 XUYHSXVLNPMYHC-DYVFJYSZSA-N 409.891 3.356 50 50 HGGA COC(=O)CN/C=C(\C#N)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 102311565 DIUPNHKUZZWORC-PTGBLXJZSA-N 401.426 3.108 50 50 HGGA CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CCl)n2C)c1ccccn1 85224182 ATDFBDBECQOWSX-UHFFFAOYSA-N 400.866 3.307 50 50 HGGA in-vitro O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccccn1 2199334 JJYPPUKXJQBGDX-VXLYETTFSA-N 401.542 3.468 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)csc2C1 239402544 QTUAIUZGEUEAFP-HKAKVCCISA-N 418.559 3.407 50 50 HGGA CCOc1ccccc1-c1cc(C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)[nH]n1 868086 OABZLWSMGYQSKK-YDZHTSKRSA-N 424.457 3.265 50 50 HGGA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCC(N)=O)N1 4006674 OUWZHECTNGZIOY-SFHVURJKSA-N 410.524 3.301 50 50 HGGA N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl 6862913 AFVNHNWGGLICGC-OAHLLOKOSA-N 401.257 3.416 50 50 HGGA O=C(O)CCC(=O)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1 8424577 ZHZKYRVMHXDLPV-UHFFFAOYSA-N 415.247 3.367 50 50 HGGA N#C/C(=C/c1ccc(OCC(=O)O)cc1)C(=O)Nc1cccc(Br)c1 12428633 ZWYBUFCDOWVJRI-JYRVWZFOSA-N 401.216 3.458 50 50 HGGA COc1ccc(C(C)=NNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 245247801 XQPXPGBQDBIADP-UHFFFAOYSA-N 409.364 3.202 50 50 HGGA COc1ccc(OC)c([C@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)c1 1226936 OOVDJHBPZRIUPS-IBGZPJMESA-N 406.394 3.042 50 50 HGGA COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC 1138606 HUXVGKIGYNAPKG-OAHLLOKOSA-N 405.248 3.281 50 50 HGGA O=C(N/N=C/c1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 1212009 JWHFFZJCXMPWLQ-IMRMQAIZSA-N 404.239 3.091 50 50 HGGA Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2)c1 2544173 UPIBUQXESRTMSP-BUVRLJJBSA-N 401.422 3.303 50 50 HGGA O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccc(O)cc1 787754 DVEZJDAKJYBLQV-REZTVBANSA-N 414.053 3.387 50 50 HGGA COC(=O)[C@@H]1C(=O)NC(SCCc2ccccc2)=C(C#N)[C@H]1c1ccc(OC)cc1 638263 YLDUIVMLMWVBTQ-UXHICEINSA-N 422.506 3.409 50 50 HGGA Cc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@]3(C)CC3(Cl)Cl)ccc12 2855682 AONXNJMNRDSJAH-HNNXBMFYSA-N 400.287 3.003 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2)cc1 4360460 NZEHUSCMSVVCHK-YDZHTSKRSA-N 406.394 3.090 50 50 HGGA C[C@H](Cl)OC(=O)N(C)c1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C 135998210 KXWGVTDANRDXRN-GFCCVEGCSA-N 415.874 3.149 50 50 HGGA C[C@H](Cn1cc([N+](=O)[O-])cn1)C(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1 2785822 VUWDXBCFMGOVBD-IDTCLIEOSA-N 401.810 3.491 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccs2)sc2c1CC[C@H](C)C2 2520387 UGICZFSTKJNDEQ-KKBVUKDESA-N 419.528 3.200 50 50 HGGA C[C@H](/C(=N/NC(=O)c1ccncc1)c1ccc(O)cc1)[C@H]1OC(=O)c2ccccc21 5671794 FXTBJZLPLIOLBT-IJUKPYLHSA-N 401.422 3.469 50 50 HGGA N#CC(=C=N)C1=C(C#N)[C@H](c2cccs2)[C@H]([n+]2ccccc2)[C@@](O)(c2ccccc2)N1 263591795 VHFRXZUIIQQDMP-NHTMILBNSA-N 424.509 3.285 50 50 HGGA O=C(N/N=C/c1ccccc1F)c1ccc(C(=O)N/N=C/c2ccccc2F)cc1 2981339 CJLDOMORNVAJOW-BKHCZYBLSA-N 406.392 3.493 50 50 HGGA CCn1c(=O)c(C(=O)N/N=C/c2cccc(Br)c2)c(O)c2ccccc21 102264878 UTNAEFKDEUOEJE-SRZZPIQSSA-N 414.259 3.253 50 50 HGGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)cc1OC 1226939 GGHCSXXBSILNCL-LJQANCHMSA-N 406.394 3.042 50 50 HGGA CC1=CC(C)(C)N2C(=O)[C@]3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cc(C)cc1c32 2402895 SNGDQABPWFOMGT-DEOSSOPVSA-N 415.449 3.171 50 50 HGGA O=C(CCl)N[C@@H]1CN(C(=O)c2ccn(C3CCCCC3)n2)CC[C@@H]1C(F)(F)F 1875385956 GCKMHIXQDNCARZ-DZGCQCFKSA-N 420.863 3.136 50 50 HGGA C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccc(C)cc1)c1ccc(NC(=O)CCC(=O)O)cc1 13321989 XQWSWXGOKKEHQA-CFVCMMAASA-N 407.470 3.442 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)csc2C1 239174328 PTWCJPFXFLLWTL-YOCBEXAOSA-N 416.543 3.183 50 50 HGGA O=C(NNC(=S)NC[C@H]1CCCO1)[C@@H](Sc1ccccc1)c1ccccc1 5041786 MIXCKRFFJVSQSO-AEFFLSMTSA-N 401.557 3.194 50 50 HGGA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCC[C@@H](I)C1=O 203748574 GJNJISXFFCZMIA-XQQFMLRXSA-N 422.307 3.058 50 50 HGGA CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)[C@@H]2c1ccc(Cl)cc1 690786 RZEMFSZIJUOODC-IBGZPJMESA-N 412.921 3.323 50 50 HGGA C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=O)Nc1cccc(C(F)(F)F)c1 2853759 ASYAPGLOOBGCFH-JTQLQIEISA-N 411.336 3.054 50 50 HGGA C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1cc2ccccc2[nH]c1=O 4229135 ODKQVWKMLRJDFY-OVMKCGGTSA-N 414.259 3.208 50 50 HGGA O=[N+]([O-])c1cccc(P(=O)(c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)c1 95803235 FWOBSCMZCLNISM-UHFFFAOYSA-N 413.282 3.051 50 50 HGGA NNC(=O)CN[C@@H](c1ccccc1)c1ccc(Cl)cc1NC(=O)c1ccccc1 239654213 BMXAJUYXRWFICM-NRFANRHFSA-N 408.889 3.261 50 50 HGGA O=C(CSc1ncccn1)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 1193132 HDIHXMLKBHQSBC-FSJBWODESA-N 423.454 3.206 50 50 HGGA C[C@@H](NC(=O)COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)c1ccccc1 5102505 REKFRZZMOLKAJU-SCELWYEFSA-N 417.465 3.412 50 50 HGGA Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1 4230106 XFEMIRNHJUDIOX-AFUMVMLFSA-N 419.412 3.442 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@H]3CC=CC[C@H]3C(=O)O)csc2C1 239439216 ZPENMLJTAMWCIR-VHDGCEQUSA-N 404.532 3.327 50 50 HGGA COc1cc(OC)c(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1Br 668213 KQGXJOQYEFTSEZ-GIJQJNRQSA-N 408.208 3.138 50 50 HGGA COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)NCc3ccco3)cc2)cc1OC 2173828 MDYCSIKHQBCTNX-ZMOGYAJESA-N 422.441 3.382 50 50 HGGA COc1cccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1 4209481 FVMAIEMXDPOOMU-LSHDLFTRSA-N 401.875 3.443 50 50 HGGA O=C(CCl)NCc1ccc(CNC(=O)c2cnc(C(F)(F)F)s2)c(F)c1 1875386540 SPPDNIOOIURBAO-UHFFFAOYSA-N 409.792 3.086 50 50 HGGA Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1 2391582 CEGPUSZPRJWTPI-LPYMAVHISA-N 407.451 3.365 50 50 HGGA NC(=O)N/N=C/c1ccccc1OC[C@@H](O)Cn1c2ccccc2c2ccccc21 1471044 RHVRWBJWJGZIDQ-GDQCRLHRSA-N 402.454 3.237 50 50 HGGA O=C(Cn1c(=O)sc2cccc(Cl)c21)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104135430 JVZSQGZGBWHZML-UHFFFAOYSA-N 409.763 3.138 50 50 HGGA O=C(CSCc1ccccc1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2 17093733 IQGMZBNHRARJKE-UHFFFAOYSA-N 423.947 3.362 50 50 HGGA O=C(CSCc1cccc(Br)c1)N/N=C1/C(=O)Nc2ccccc21 100308781 RDSNLVOEUKHWRU-UHFFFAOYSA-N 404.289 3.155 50 50 HGGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c(OC)c1OC 989244 VNBYBCPSHXIXJX-MRXNPFEDSA-N 406.394 3.037 50 50 HGGA COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc(OC)c1OC 15220019 SYTCILIRIPCFNA-OQLLNIDSSA-N 401.426 3.416 50 50 HGGA C[C@H](Oc1ccc2c(c1)CCC2)C(=O)NNC(=S)NCc1ccc(Cl)cc1 2851564 ALTFGHWKOWDHKU-ZDUSSCGKSA-N 403.935 3.292 50 50 HGGA Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](Br)[C@H](Br)C[C@@H]32)cc1 101042926 LTYZJLPKSJCINJ-DEQVHRJGSA-N 423.170 3.305 50 50 HGGA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCC[C@H](I)C1=O 203748562 GJNJISXFFCZMIA-AVGNSLFASA-N 422.307 3.058 50 50 HGGA COc1ccccc1N1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O 226394027 TUVGWDJKRSPHGI-VLEAKVRGSA-N 417.097 3.122 50 50 HGGA Cc1cc2c3c(c1C)[C@]1(C(=O)N3C(C)(C)C[C@H]2C)C(C#N)=C(N)Oc2[nH]nc(C)c21 5074934 CTKINVNRJZDMRN-QVQLBTGDSA-N 403.486 3.340 50 50 HGGA C/C(=N\NC(=O)COc1ccc(I)cc1)c1cccs1 4964368 VPWBDNMAABXGAT-MHWRWJLKSA-N 400.241 3.272 50 50 HGGA Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1cc(Br)ccc1O 2940978 YQUHQTPSIKTRDL-RGVLZGJSSA-N 404.264 3.332 50 50 HGGA O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C1=NNC(c2ccccc2)(c2ccccc2)C1 4474963 BFOAYJWMIOUIPW-LFVJCYFKSA-N 413.437 3.338 50 50 HGGA C[C@@H](/C(=N/NC(=O)c1ccncc1)c1ccc(O)cc1)[C@H]1OC(=O)c2ccccc21 5675042 FXTBJZLPLIOLBT-UTXLWOMWSA-N 401.422 3.469 50 50 HGGA NC(=O)N/N=C\c1ccccc1OC[C@H](O)Cn1c2ccccc2c2ccccc21 34713483 RHVRWBJWJGZIDQ-DPKCJYKSSA-N 402.454 3.237 50 50 HGGA CN1C(=O)[C@@]2(C(C#N)=C(N)N(c3ccccc3F)C3=C2C(=O)CCC3)c2ccccc21 1422447 LDULXTCNMLRREK-XMMPIXPASA-N 414.440 3.261 50 50 HGGA CCOc1ccc(CC(=O)NNC(=S)NCc2ccc(C)cc2)cc1OCC 6964300 VEMQOIKTHJYTDV-UHFFFAOYSA-N 401.532 3.030 50 50 HGGA O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(F)cc1 239331364 KNGOOYFGULOOHX-HKLHZYFVSA-N 417.072 3.108 50 50 HGGA CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C(C#N)=C(N)C(C#N)(C#N)[C@H]1c1ccccc1 245242169 GMYMBCMLJSQZQS-DNRQZRRGSA-N 421.460 3.411 50 50 HGGA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\NC(N)=O)CC[C@@]43C)[C@H]1CC/C2=N/NC(N)=S 252695147 VRARBZPXAFLRSH-LVKQHQKGSA-N 416.595 3.163 50 50 HGGA biogenic O=C(CCl)NC[C@@H](NC(=O)[C@@H]1CCCc2ccnn21)c1ccc2ccccc2c1 1875385848 DBJDOQVGBWOAIB-UXHICEINSA-N 410.905 3.126 50 50 HGGA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccco1 1210010 KMBYQPDZCRJDEL-LPYMAVHISA-N 404.455 3.165 50 50 HGGA O=P(CCBr)(OCCBr)OCCBr 1701700 KKGVBGGAVZGMKA-UHFFFAOYSA-N 402.845 3.397 50 50 HGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(O)c2)cc1 4282086 HMTVZDPKXSQKPJ-ZVHZXABRSA-N 416.437 3.042 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 100916660 STNSAEWQUNQUCE-BIPCEHGGSA-N 406.394 3.350 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(C)o2)sc2c1CC[C@H](C)C2 2520252 OZCSUZJLOUPVTP-JYQBEENSSA-N 417.487 3.040 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 100916663 STNSAEWQUNQUCE-OYUDYFSCSA-N 406.394 3.350 50 50 HGGA Cc1ccc2nc(COc3ccc(C(=O)NNc4nc5ccccn5n4)cc3)cn2c1 791260177 IHZJIIPXKHBMSM-UHFFFAOYSA-N 413.441 3.021 50 50 HGGA COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C2/C(=O)Nc3ccccc32)[nH]n1 5125793 VYSUFAWRNKCXCB-UHFFFAOYSA-N 411.421 3.325 50 50 HGGA c1ccc([P+](c2ccccc2)(c2ccccc2)c2ncoc2N2CCOCC2)cc1 100296693 NHFPWOHEEMOJLA-UHFFFAOYSA-N 415.453 3.131 50 50 HGGA COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)cc(OC)c1O 1088719 NQIKWBPQBQNUEK-NSPYISDASA-N 408.410 3.211 50 50 HGGA COc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1Cl 2383776 TWFHJNJYEMJIBT-DJKKODMXSA-N 410.655 3.200 50 50 HGGA CCOC(O)=C1C=CC(=NC(=O)[C@H]([C@H](C)Cl)S(=O)(=O)c2ccccc2)C=C1 334158629 XUYHSXVLNPMYHC-GUYCJALGSA-N 409.891 3.356 50 50 HGGA Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O 2519947 KTRAPOPKRYFRIZ-GZIVZEMBSA-N 418.236 3.497 50 50 HGGA CC(C)c1ccc([C@H](CNC(=O)c2cc3n(n2)CCCC3)NC(=O)CCl)cc1 1875384930 YRJSKQOZACUYGS-IBGZPJMESA-N 402.926 3.169 50 50 HGGA C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(C)c1 4229980 DWTJWQAVKXQGGA-CIAFOILYSA-N 416.275 3.411 50 50 HGGA CC(=O)N1C(=O)/C(=N/NC(=O)Nc2ccccc2)c2cc(C)c(Br)cc21 100316842 JNRSRQAGTRQHIA-LTGZKZEYSA-N 415.247 3.176 50 50 HGGA COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2 5041639 BPQXVZBRYJDLTR-UHFFFAOYSA-N 402.451 3.363 50 50 HGGA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NNC(=O)c1ccccn1 2853528 LJQZLAVHCIIJRF-UHFFFAOYSA-N 412.496 3.228 50 50 HGGA COc1cc(/C=N\NC(=O)c2c(C)nc3ccc(Cl)cn23)cc(OC)c1OC 15990291 IZOCRZLYKJPIRD-NKVSQWTQSA-N 402.838 3.086 50 50 HGGA CC[C@H](Br)C(=O)NCCCCCCNC(=O)[C@H](Br)CC 100911597 PXDBHVZJGFBJGQ-TXEJJXNPSA-N 414.182 3.126 50 50 HGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2OC)cc1 2531894 DEQJFJRQPQRILV-MFKUBSTISA-N 419.437 3.472 50 50 HGGA COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)ccc1O 5402912 VRXQDXBLHUEVLT-KEBDBYFISA-N 415.247 3.317 50 50 HGGA CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C(C#N)=C(N)C(C#N)(C#N)[C@H]1c1ccccc1 245242168 GMYMBCMLJSQZQS-BPYKYCOYSA-N 421.460 3.411 50 50 HGGA Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 2543987 UHRNOJWYJZPMRE-CVKSISIWSA-N 401.466 3.454 50 50 HGGA O=C(C[n+]1cccc(C(=O)N/N=C/c2ccc(Br)cc2)c1)c1ccccc1 2897402 JADPQVCFSSUQGH-YDZHTSKRSA-O 423.290 3.383 50 50 HGGA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2)cc1 4231907 SOSKDZIQFGQZMR-HYARGMPZSA-N 409.467 3.265 50 50 HGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(F)cc2)sc2c1CCCC2 5672872 ZTJARKLSEIMILD-SSDVNMTOSA-N 417.462 3.032 50 50 HGGA CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCCOCCOc1ccc(C)cc1 2962332 FWBLBBVNBIRZHM-XMHGGMMESA-N 410.470 3.260 50 50 HGGA Cc1cc(C)n([C@H](C)C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)n1 1875385796 BMJNTTRWSZZLOL-OXQOHEQNSA-N 412.921 3.427 50 50 HGGA N#C/C(=C/c1ccc(OCC(N)=O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 17082843 FSOMEDSEKKOMDP-YBEGLDIGSA-N 404.451 3.220 50 50 HGGA CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCC(C=O)=C2Cl 866209 LWSSHVLRHFRXIX-UHFFFAOYSA-N 410.923 3.444 50 50 HGGA COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1 2571847 JWECDDCEDYVTEN-BUVRLJJBSA-N 403.438 3.363 50 50 HGGA CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3OC)[nH]n2)cc1 5359062 KQJHXTIQRUSVAK-YDZHTSKRSA-N 424.457 3.265 50 50 HGGA COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)OC)[C@H]1[C@H](Cl)[C@H](C(Cl)(Cl)Cl)[C@H]21 252428351 ZHFQQVKDSXTXHT-KXQCZCDSSA-N 402.101 3.220 50 50 HGGA CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)C(C#N)=C(N)O3)cc1OC 1068777 GNUFRONKZSXJBE-GOSISDBHSA-N 404.426 3.408 50 50 HGGA COc1ccc(/C(C)=N/NC(=O)c2ccccc2I)c(OC)c1 12343237 QHOXCLVRIWSNKW-YBFXNURJSA-N 424.238 3.462 50 50 HGGA O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cccc(OCc2ccccc2)c1 30791573 BZSALQJMFSEJEN-BIBYFYAHSA-N 413.477 3.246 50 50 HGGA C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C(C)(C)C)c1 669013 IILCCJYDIXTYQC-SRZZPIQSSA-N 420.311 3.321 50 50 HGGA N#C/C(=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1nc2ccccc2[nH]1 13450583 IBPYXWPECSSPOD-LGMDPLHJSA-N 411.465 3.441 50 50 HGGA Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1 2530413 ZPTPDZSURFURSU-AFUMVMLFSA-N 419.412 3.442 50 50 HGGA N#C/C(=C\c1ccc(OCc2ccccc2F)cc1)c1nn(CCO)c(N)c1C#N 4558390 XYIPSFPMWYQVJY-GZTJUZNOSA-N 403.417 3.112 50 50 HGGA Cc1ccc(O[C@@H](C)C(=O)NNC(=S)NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 16361019 ZUGYGCDNRSOPIS-LBPRGKRZSA-N 422.894 3.019 50 50 HGGA CCOC(=O)c1c(NC(=S)NNC(=O)c2ccccn2)sc2c1CCCCC2 2851269 BEAHBBXQQPANBI-UHFFFAOYSA-N 418.544 3.220 50 50 HGGA O=C1Nc2ccccc2/C1=N/NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1 5093085 SQLWDWWSYWBGGI-UHFFFAOYSA-N 407.433 3.415 50 50 HGGA CC(C)[C@@H](C(=O)NCCSSCCC(=O)O)[C@H](C)NC(=O)OC(C)(C)C 1875354883 SBTLWCRRGACOOE-GXTWGEPZSA-N 408.586 3.144 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N1c3c(cc(C)cc32)C(C)=CC1(C)C 809844 FTDFEJQOLORNCH-XMMPIXPASA-N 419.481 3.336 50 50 HGGA Cc1nc2ccccc2cc1C(=O)N/N=C1\C(=O)N(C)c2ccc(Br)cc21 1234370 URCWYAKCDQEEIG-NKFKGCMQSA-N 423.270 3.416 50 50 HGGA CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc(OC)cc1 2544017 GJDVHKWDGWUDLU-MFKUBSTISA-N 419.437 3.472 50 50 HGGA C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=O)Nc1cccc(C(F)(F)F)c1 2853760 ASYAPGLOOBGCFH-SNVBAGLBSA-N 411.336 3.054 50 50 HGGA COc1ccc(CCNC(=S)NNC(=O)c2oc3ccccc3c2C)cc1OC 2855956 BBXUUYLQJMLLRR-UHFFFAOYSA-N 413.499 3.110 50 50 HGGA COc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc(F)cc3)C3=C2CCS3(=O)=O)cc1 4623345 IRKKKRGUUYYAFO-LJQANCHMSA-N 411.458 3.162 50 50 HGGA COc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1 17091024 BTUDKDWMABQVHD-GIJQJNRQSA-N 417.425 3.072 50 50 HGGA Cc1ccc(NNC(=O)C(=O)Nc2ccc3nc(-c4ccc(F)cc4)oc3c2)nc1 783484816 GXFASDNUXGQXFV-UHFFFAOYSA-N 405.389 3.419 50 50 HGGA CCn1c(SCC(=O)N/N=C/c2ccc(N(C)C)cc2)nnc1-c1ccccc1 863948 AQACBPDMPNUEAF-HYARGMPZSA-N 408.531 3.273 50 50 HGGA CCOc1ccc(OC)cc1/C=N/NC(=O)[C@H](O)c1ccc(Br)cc1 1233652 IRZBKDCKWPFYIP-MLHZQLSASA-N 407.264 3.040 50 50 HGGA CCc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC)cc1 2544508 ZVGGDVDXWSLDDM-RGVLZGJSSA-N 404.264 3.109 50 50 HGGA CC(C)c1ccc(CCC(=O)N2C[C@@H](CNC(=O)CCl)C3(CCOCC3)C2)cc1 1875386537 SOTLHOHDVSIAGY-HXUWFJFHSA-N 420.981 3.353 50 50 HGGA CCOC(=O)[C@H](Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl 900781 MLKCGVHIFJBRCD-SNVBAGLBSA-N 412.195 3.243 50 50 HGGA biogenic,in-vitro COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1OC 2584838 JBBCRKWHEAPQID-ZVHZXABRSA-N 405.410 3.082 50 50 HGGA COc1ccc(NC(=O)C(=O)N/N=C/c2cccc(Br)c2)cc1Cl 2902699 DNRCULGCQXFZJE-DJKKODMXSA-N 410.655 3.200 50 50 HGGA CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1 22928301 DZBKJYTXSRTVAA-OEAKJJBVSA-N 416.978 3.330 50 50 HGGA C[C@@]12[C@H]3[C@@H]4C[C@H]5[C@@H]([C@H]4[C@H]1I)[C@H]2[C@H](I)[C@H]53 245227928 YYOJUCRKMCIPST-UZCROJQRSA-N 412.052 3.371 50 50 HGGA O=C(COc1ccc(Cl)cc1Br)N/N=C/c1ccc([N+](=O)[O-])o1 1215927 ACMQVARYPOWIGM-OMCISZLKSA-N 402.588 3.133 50 50 HGGA C/C(=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1 22924858 JRSJKRRZWWOCAO-LHLOQNFPSA-N 400.526 3.498 50 50 HGGA O=C(NNc1cccc2c1CCCC2)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 748587816 FSJHBJHTMWFWOT-GOSISDBHSA-N 417.513 3.437 50 50 HGGA COc1ccccc1C(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1 1926554 UHLLTXGTFSRHDR-UHFFFAOYSA-N 419.506 3.163 50 50 HGGA CCOc1cc(/C=N\NC(=O)CNc2ccccc2C)cc(Br)c1O 32603755 VIUHKNGZGWRHKP-FBHDLOMBSA-N 406.280 3.424 50 50 HGGA CC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O 1875354771 OKUTUYMNUNDKIF-GFCCVEGCSA-N 408.586 3.288 50 50 HGGA COc1cccc(C(=O)NN/C(C)=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 101673805 KNTVPOWEBPJFKR-VURMDHGXSA-N 402.266 3.235 50 50 HGGA COc1c(Cl)cc(NC(=O)C(=O)NNc2ccc(C(F)(F)F)cn2)cc1Cl 773670260 YDQQWAUSBZFOSJ-UHFFFAOYSA-N 423.178 3.498 50 50 HGGA Cc1nn(C)c2nc(Cl)cc(NNC(=O)c3cc4c(nc3O)CCC(C)(C)C4)c12 1455031471 BBBKXBVTKCBQSX-UHFFFAOYSA-N 414.897 3.303 50 50 HGGA CCOc1cccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]n2)c1 9353679 DWHHWRZBXDUGEP-YDZHTSKRSA-N 424.457 3.265 50 50 HGGA COc1cc(OC)c(/C=N/NC(=O)CNc2cccc(C)c2)cc1Br 5740549 WDEYVGRKWLZEAS-UFFVCSGVSA-N 406.280 3.337 50 50 HGGA C/C(=N\NC(=O)c1csc2c1CC[C@@H](C)C2)c1ccc(NS(C)(=O)=O)cc1 6352332 LRFDJHKRPROPMP-UNDKWDADSA-N 405.545 3.398 50 50 HGGA Cc1cc2ccccc2nc1NNC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 777476565 MIWKWGZANJYTKV-FQEVSTJZSA-N 402.498 3.468 50 50 HGGA CC1=C(C)C[C@@H](C(=O)NNC(=O)c2ccc(OC3CCCC3)cc2)[C@H](C(=O)O)C1 3972391 JOIXREGNNWUZJO-RTBURBONSA-N 400.475 3.216 50 50 HGGA Cc1ccc(-c2cc(C(=O)NNC(=O)N[C@H]3[C@@H]4c5ccccc5CC[C@H]43)n[nH]2)cc1 772626619 FCXDNDAJMRGRLE-DUXKGJEZSA-N 401.470 3.058 50 50 HGGA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1 25757881 VONQYDHXEOFWKV-LLVKDONJSA-N 417.145 3.227 50 50 HGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 239174348 PVCJXCAVPAEXEE-MBZVMHRFSA-N 404.378 3.126 50 50 HGGA Cc1nn(C)c2nc(Cl)cc(NNC(=O)c3cc4c(nc3O)CCCCC4)c12 1302779262 UPHJVPJLFZDKML-UHFFFAOYSA-N 400.870 3.057 50 50 HGGA COc1ccccc1/C=N/NC(=O)CNC(=O)c1sc2ccccc2c1Cl 4210278 HWHBTGQRNMXRSF-LSHDLFTRSA-N 401.875 3.443 50 50 HGGA COC(=O)c1cc(C)sc1NC(=S)NNC(=O)c1csc2c1CCCC2 6825613 LYZHAHBMQBXSIJ-UHFFFAOYSA-N 409.558 3.415 50 50 HGGA COC(=O)[C@H]1C(=O)NC(SCCc2ccccc2)=C(C#N)[C@H]1c1ccc(OC)cc1 638260 YLDUIVMLMWVBTQ-WOJBJXKFSA-N 422.506 3.409 50 50 HGGA CCN1C(=O)[C@@]2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21 4751285 CWBIWZMTXNNOIX-XMMPIXPASA-N 415.449 3.032 50 50 HGGA Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 4963083 FSXOTVFJUPFYLG-UHFFFAOYSA-N 410.430 3.052 50 50 HGGA CC1=CC(C)(C)N2C(=O)[C@@]3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cc(C)cc1c32 2402896 SNGDQABPWFOMGT-XMMPIXPASA-N 415.449 3.171 50 50 HGGA N#CC(C#N)=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] 95682048 QLTDNDIVGHGWIX-UHFFFAOYSA-N 408.242 3.149 50 50 HGGA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)/C(C#N)=C\c1ccc2c(c1)OCO2 254620793 XSEWQIKGZVRHGT-NNCSTDOWSA-N 401.466 3.465 50 50 HGGA CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1c(O)ccc2ccccc12 2957816 QBRUELPZHSRKAX-MFKUBSTISA-N 419.481 3.229 50 50 HGGA COc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Br)s3)n[nH]2)c1O 9270253 UBSMIWKGWCFZNM-QGMBQPNBSA-N 421.276 3.379 50 50 HGGA Cc1ccc(OCC(=O)N/N=C/c2cc(I)ccc2O)c(C)c1 1228200 CNCPWSIEWCLGHR-DJKKODMXSA-N 424.238 3.143 50 50 HGGA CCOc1ccccc1/C=N/NC(=O)CCCC(=O)N/N=C/c1ccccc1OCC 4527813 BVLBBQGWHRFIAG-MUPYBJATSA-N 424.501 3.255 50 50 HGGA Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(N)cc3)cc2)cc1 253470652 VHQXHHKTCXDVOD-OEAKJJBVSA-N 409.467 3.109 50 50 HGGA O=C(O)[C@@H](Br)[C@H](Br)C(=O)Nc1cccc2ccccc12 1739535 BWVAWIGAVZGLBW-RYUDHWBXSA-N 401.054 3.390 50 50 HGGA C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)c2ccncc2)cc1 668920 DZPXDYQJSRSRLF-WYMPLXKRSA-N 410.865 3.183 50 50 HGGA CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCSSCCC(=O)O 1875354772 OKUTUYMNUNDKIF-LBPRGKRZSA-N 408.586 3.288 50 50 HGGA Cc1cc(=O)oc2c(/C=N\NC(=O)c3ccc(Br)cc3)c(O)ccc12 16671324 ZNOHIMQOXCPENO-UKWGHVSLSA-N 401.216 3.333 50 50 HGGA COc1ccc([C@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@]32C(=O)Nc3ccccc32)cc1 4434559 NNBQZMVODAAMTH-BSEYFRJRSA-N 413.433 3.010 50 50 HGGA COc1cc(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)cc(OC)c1OC 30802533 KUBRREGWVLJDFT-YCIJSJTNSA-N 422.437 3.156 50 50 HGGA Cc1ccc(OCC(=O)N/N=C/c2ccc(O)c(I)c2)c(C)c1 1228204 SBEYYPNPOROEPJ-DJKKODMXSA-N 424.238 3.143 50 50 HGGA COc1cc(/C=N/NC(=O)COc2cc(C)cc(C)c2)cc(Br)c1O 1234713 HWTYLIWZGFXAPQ-AWQFTUOYSA-N 407.264 3.309 50 50 HGGA O=C(NNC(=O)c1cc(-c2cccs2)[nH]n1)c1cccc(OCc2cccnc2)c1 768263309 RGGUHCTWXMRJHL-UHFFFAOYSA-N 419.466 3.187 50 50 HGGA CN1C(=O)/C(=N\NC(=O)c2ccc3ccccc3n2)c2cc(Br)ccc21 100494370 SYOINACJLHUWPX-XLNRJJMWSA-N 409.243 3.108 50 50 HGGA COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cnc3ccccc32)cs1 1432813 GDZNROSJXZPCGB-IBGZPJMESA-N 406.467 3.401 50 50 HGGA Cc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F 2794029 HNERKGFSTNIFFS-ZWNOBZJWSA-N 412.441 3.130 50 50 HGGA C=CCOc1ccc(/C=N/NC(=O)[C@H](C)Sc2nc(C)cc(C)n2)cc1OC 2907060 AIOKOHGBNRPQFY-NGZBARDMSA-N 400.504 3.298 50 50 HGGA O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)C(=O)Nc1ccc(F)cc1 4230094 QNKMHMSUPWUPCL-WSDLNYQXSA-N 411.414 3.195 50 50 HGGA COc1ccc(NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1 3130823 LPLGBZDHTIKHKV-JTQLQIEISA-N 405.134 3.033 50 50 HGGA O=C(O)CCSSCCNC(=O)c1nn(-c2ccccc2)c2c1CCCC2 1875388970 WTPAAWGFTHQIOF-UHFFFAOYSA-N 405.545 3.337 50 50 HGGA CC1(C)CC(C(=O)N2CCCC[C@H]2[C@H](CNC(=O)CCl)Cc2ccccc2)=NO1 1875386491 RPPDKKDSSIPQDZ-HKUYNNGSSA-N 419.953 3.136 50 50 HGGA O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(F)cc1 4210271 OLYSMCONOTZEQT-ZVBGSRNCSA-N 403.211 3.158 50 50 HGGA CC1(C)[C@@]2(C(Br)Br)CC[C@@]1(C(N)=O)[C@H]2Br 169799681 WRGBBEYNVBRDQZ-AGEOJFDCSA-N 403.940 3.158 50 50 HGGA CCCCOc1ccc(C(=O)NNC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)cc1 225584401 VLPKQCCRHBLLBM-ZULIPRJHSA-N 414.502 3.320 50 50 HGGA C/C(=N/NC(=O)[C@H]1C[C@H]1c1ccc(C)cc1)c1ccc(NC(=O)CCC(=O)O)cc1 13321993 XQWSWXGOKKEHQA-CNEWXIHYSA-N 407.470 3.442 50 50 HGGA CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N1c3c(cccc32)[C@H](C)CC1(C)C 811616 XPFUIYQDITUVHA-SFDCACGMSA-N 407.470 3.118 50 50 HGGA C[C@H](Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)NN 66324330 SAUQRASWKOBFHS-LBPRGKRZSA-N 402.911 3.003 50 50 HGGA CC(C)(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccc(Br)o1 652263 DQBZXRINKQFMJP-UHFFFAOYSA-N 401.644 3.314 50 50 HGGA Cc1cc2nc(/C(C#N)=C/c3ccc(OCC(=O)N4CCOCC4)cc3)[nH]c2cc1C 4810571 LAPQJUQUNYWSSF-CPNJWEJPSA-N 416.481 3.482 50 50 HGGA C=CCOc1c(I)cc(/C=C(\C#N)C(=O)OC)cc1OCC 220955613 RTTBOKUNPMXYMV-KPKJPENVSA-N 413.211 3.335 50 50 HGGA N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2[C@H]1c1ccncc1 1857799986 SVLOOQVYQJIQEQ-HXUWFJFHSA-N 423.425 3.207 50 50 HGGA Cc1ncc(Cl)c(C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)n1 1875386249 LUYTWDVMAYWKLM-QGZVFWFLSA-N 417.296 3.418 50 50 HGGA CCc1ccc(/C=C(\C#N)C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)s1 17082671 DFQMNIAOFAZPPK-JXMROGBWSA-N 403.485 3.112 50 50 HGGA O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)C(=O)Nc1ccc(F)cc1 4230013 IRZHYZAQPVXCRT-DHRITJCHSA-N 423.375 3.273 50 50 HGGA COc1ccc(NC(=S)NNC(=O)CSCc2ccccc2C)c(OC)c1 6401640 WFOBEJHNLGXJFE-UHFFFAOYSA-N 405.545 3.263 50 50 HGGA COC(=O)c1cc(C)sc1NC(=S)NNC(=O)CSCc1ccc(C)cc1 17093688 AWVRSENANDKSTK-UHFFFAOYSA-N 423.585 3.403 50 50 HGGA Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccc(O)cc1 4231492 RQRCFLNRYZZIQJ-CNHKJKLMSA-N 413.069 3.263 50 50 HGGA CCN(CC)c1ccc(/C=N/NC(=O)COc2c(F)c(F)cc(F)c2F)c(O)c1 1009069 WYWJALRMUPQCRH-PGGKNCGUSA-N 413.371 3.324 50 50 HGGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1 4330141 RFDBVGGBDYFUMC-BUVRLJJBSA-N 417.421 3.003 50 50 HGGA COc1cc(Br)c([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC 2502659 AXQLXWJWJFPPJM-KRWDZBQOSA-N 403.232 3.390 50 50 HGGA O=C(COc1cccc2ccccc12)NNC(=S)Nc1ccc2c(c1)OCCO2 6403006 FGMCSSIZNKOGDH-UHFFFAOYSA-N 409.467 3.008 50 50 HGGA CCN(CC)c1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)c(O)c1 1193145 JEBPKUBJSHLOBN-RGVLZGJSSA-N 406.280 3.470 50 50 HGGA CCOc1cccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)cc3OC)[nH]n2)c1 2387604 OSOQQTKSESZCCV-YDZHTSKRSA-N 424.457 3.265 50 50 HGGA COc1ccc2cc(C(=O)NNC(=O)CCCOc3ccc(Cl)cc3C)[nH]c2n1 2325879971 NXKGVVOCPLZGEQ-UHFFFAOYSA-N 416.865 3.154 50 50 HGGA CC[C@H](Oc1cccc(Cl)c1)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2 17092835 HALJZAHYPCBLHR-HNNXBMFYSA-N 421.906 3.286 50 50 HGGA Cc1cc2c(c(=O)n1Cc1cccnc1)[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2 730225 XPRXAEWFKSLGPO-IBGZPJMESA-N 404.857 3.472 50 50 HGGA COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccc(O)cc2O)[nH]n1 945699 QTCYYTWTNKPNIZ-FSJBWODESA-N 402.410 3.414 50 50 HGGA O=C(NNC(=S)Nc1ccn(Cc2ccccc2F)n1)[C@H]1C[C@@H]1c1ccccc1 2803133 XYEGUJSEQCQRNT-SJORKVTESA-N 409.490 3.192 50 50 HGGA Cc1ccc(-c2cc(C(=O)NNC(=S)NC[C@@H]3CCCO3)c3ccccc3n2)o1 2855759 NWJIINHHELUKFW-AWEZNQCLSA-N 410.499 3.091 50 50 HGGA C=CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1 4302994 OVORZWLNRQLJLY-FOKLQQMPSA-N 406.269 3.438 50 50 HGGA CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Cl)ccc2O)cc1 4260992 YKSOONZGPVVELG-FSJBWODESA-N 403.866 3.105 50 50 HGGA O=C(CCl)N[C@@H]1CN(C(=O)c2nc3ccccc3s2)CC[C@H]1C(F)(F)F 1875386356 OEQCUEDTXYOLDB-MWLCHTKSSA-N 405.829 3.044 50 50 HGGA CCOc1ccc(Br)c(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)c1 4210941 ONWVVHAJLXDLRG-SSDVNMTOSA-N 418.291 3.036 50 50 HGGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1 43190684 CGQBTMSWSOXISM-BUVRLJJBSA-N 403.438 3.363 50 50 HGGA CCOC(=O)CC1=C(C(=O)OCC)[C@H](c2ccc(Cl)c(F)c2)C(C#N)=C(N)O1 997015 UVNVEIZWOPOSPO-MRXNPFEDSA-N 408.813 3.057 50 50 HGGA O=C(CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N/N=C/C=C/c1ccccc1 4828676 INLGQYGSNOPYMQ-XREZVLSMSA-N 401.810 3.185 50 50 HGGA CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cccn2C)cc1 16677619 PFUCBDNJLPPUKZ-RWAPMGGUSA-N 415.497 3.012 50 50 HGGA O=C(NNC(=S)Nc1ccc(F)cc1F)C(O)(c1ccccc1)c1ccccc1 2855751 OSWXNWFPSRBSSI-UHFFFAOYSA-N 413.449 3.219 50 50 HGGA CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccccc2)C(C#N)=C(N)O1 12384908 GLDJJTKAQXNWNJ-JOCHJYFZSA-N 418.472 3.256 50 50 HGGA O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2s1 1822032 ZLWLKEHEVKGLKC-DJKKODMXSA-N 401.469 3.002 50 50 HGGA CCOC(=O)c1ccc(NC(=S)NNC(=O)CSCc2ccc(C)cc2)cc1 6392671 UJZCOTYEKAOIQX-UHFFFAOYSA-N 417.556 3.423 50 50 HGGA COc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2cn(C)c3ccccc23)cc1OC 13321782 YVCBNKRTCQLPPR-WYMPLXKRSA-N 403.442 3.350 50 50 HGGA COc1ccc(-c2nn(Cc3ccccc3F)cc2/C=C(\C#N)C(N)=O)cc1OC 17087294 UEHINYQMXOXCSH-CXUHLZMHSA-N 406.417 3.147 50 50 HGGA C=C[C@]1(O)[C@H]2O[C@H]3O[C@@H]([C@@H]2OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3 257358797 WMNAZFQNDCIZNR-JACIREOZSA-N 420.578 3.359 50 50 HGGA COc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1CSC1=NCCS1 4997602 NNKMHOLZIBZBPD-INIZCTEOSA-N 413.528 3.281 50 50 HGGA Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 1117619 XFWGLVQVDYBEQQ-UHFFFAOYSA-N 417.465 3.396 50 50 HGGA COC(=O)c1c(NC(=S)NNC(=O)c2csc(C)c2C)sc2c1CCC2 6825323 XYPWJSMAPNFNAI-UHFFFAOYSA-N 409.558 3.333 50 50 HGGA N#Cc1ccc(NNC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(C(F)(F)F)c1 799754643 QQHYBHRDTCIWMW-UHFFFAOYSA-N 419.331 3.330 50 50 HGGA O=C(NNC(=O)c1cccc(Cl)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1230022 UQGSNTKBXMIETD-UHFFFAOYSA-N 419.824 3.215 50 50 HGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3O)cc2)cc1OC 2584791 XYVZRNVFIZJTJI-ZVHZXABRSA-N 420.421 3.393 50 50 HGGA COc1cccc(/C=N/NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1O 2934671 QMYVJCLBBNEYRN-BXDBGKDWSA-N 415.449 3.322 50 50 HGGA O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccccc1[N+](=O)[O-] 4209981 QOZNONWODXEVFW-ZVBGSRNCSA-N 416.846 3.343 50 50 HGGA C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 4229680 BYKHFIHURJVUQB-YDZHTSKRSA-N 408.483 3.152 50 50 HGGA COc1cc(Br)cc(/C=N/NC(=O)COc2cccc(Cl)c2)c1O 880842 QUCGBPAMXLCKSA-UFWORHAWSA-N 413.655 3.346 50 50 HGGA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1ccc(OCC(=O)O)cc1 4261098 LZYJEZZBYURFCT-PQDFQZGZSA-N 411.241 3.374 50 50 HGGA N#CC(NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)=C(Cl)Cl 1857800051 YSSXZVFMFXWCCR-UHFFFAOYSA-N 402.303 3.151 50 50 HGGA O=C(CCl)N[C@@H]1CN(C(=O)Cc2csc3ccccc23)C[C@H]1C(F)(F)F 1875383322 OYANQUSFSCZHFD-CHWSQXEVSA-N 404.841 3.188 50 50 HGGA O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccccc1Br 4230262 HGHMKOGRTJWBRL-FSJBWODESA-N 410.271 3.482 50 50 HGGA O=C(N/N=C/c1cccnc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 4258926 WLZJKLXTDWUSOE-ZMOGYAJESA-N 421.844 3.076 50 50 HGGA Cc1cc(C)n([C@H](C)C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)n1 1875385797 BMJNTTRWSZZLOL-UZLBHIALSA-N 412.921 3.427 50 50 HGGA CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2OC)C(C#N)=C(N)O1 823007 UIBRXFBWYXTCEV-INIZCTEOSA-N 402.447 3.137 50 50 HGGA O=C(N/N=C/c1ccc2c(c1)OCO2)/C(=C/c1ccccc1)NC(=O)c1ccccc1 2906530 ZQIQRKDLDUVBAK-KQQBXRMLSA-N 413.433 3.337 50 50 HGGA CCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(C(=O)OC)cc2)[nH]n1 4953956 DFYDYRPQTCPWDG-OEAKJJBVSA-N 406.442 3.416 50 50 HGGA COc1cc(C2C(C#N)=C(C)NC(C)=C2C#N)cc(I)c1O 627128 IXZOGACSEGAILX-UHFFFAOYSA-N 407.211 3.287 50 50 HGGA O=C(N/N=C/c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1 2520138 UEXVBSCWFOMOSS-ZVHZXABRSA-N 404.401 3.167 50 50 HGGA CC(C)(C)[C@@H]1CCc2c(C(=O)NNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)csc2C1 4652258 ZPENMLJTAMWCIR-YUELXQCFSA-N 404.532 3.327 50 50 HGGA O=C(Oc1ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc1)c1ccccc1 919105 DICUYERLZIDWRP-GQBLCDNYSA-N 402.406 3.196 50 50 HGGA COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)cc(OC)c1O 1088721 NQIKWBPQBQNUEK-JEOXALJRSA-N 408.410 3.211 50 50 HGGA CSCC[C@@H](C(=O)C(C#N)=C1Nc2ccccc2N1)N1C(=O)c2ccccc2C1=O 6530989 LGWUIDQLDYFDQL-SFHVURJKSA-N 418.478 3.246 50 50 HGGA C/C(N)=C(\C#N)c1nc(-c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cs1 806553419 OOEWGVHMINKUEA-ATVHPVEESA-N 413.528 3.078 50 50 HGGA O=C(O)[C@@H](Br)C12CC3CC(C1)CC([C@H](Br)C(=O)O)(C3)C2 4529664 PXYZNQHXPDCSOC-BCGDNCOUSA-N 410.102 3.269 50 50 HGGA COc1cc(C=NNC(=O)c2ccc(Cn3nc(C(F)(F)F)cc3C)o2)ccc1O 245239844 MQHXPHPENKZBPW-UHFFFAOYSA-N 422.363 3.330 50 50 HGGA COC(=O)c1c(NC(=S)NNC(=O)c2cccc(Cl)c2)sc2c1CCC2 6735070 JFXXVAZECXPLKS-UHFFFAOYSA-N 409.920 3.308 50 50 HGGA NC(=O)O[C@H](c1ccc([N+](=O)[O-])cc1)P(=O)(OCCCl)OCCCl 107521733 NMXJTDRAQFKRLY-NSHDSACASA-N 401.139 3.393 50 50 HGGA O=C(COc1ccc(-n2cnnn2)cc1)NN=Cc1c2ccccc2cc2ccccc12 252678905 HMFZUKSFBFLIJR-UHFFFAOYSA-N 422.448 3.498 50 50 HGGA C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CCl 253527831 FCSHDIVRCWTZOX-RXOJXLHTSA-N 410.913 3.142 50 50 HGGA biogenic CCCCC(=O)NNC(=O)CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 6777980 ZQXGWGNZTFAKJM-UHFFFAOYSA-N 418.563 3.277 50 50 HGGA Cc1ccccc1NC(=S)NNC(=O)[C@@H](C)Cn1nc(C)c(Br)c1C 2795727 YLTYCJXWTIYXBE-NSHDSACASA-N 424.368 3.225 50 50 HGGA CCOC(=O)c1ccc(NC(=S)NNC(=O)CSCc2ccccc2F)cc1 2855513 BXOMUFPGCLYXJZ-UHFFFAOYSA-N 421.519 3.253 50 50 HGGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cccc(Cl)c1 22931260 JIPOOCXSRHNLKA-YDZHTSKRSA-N 405.329 3.261 50 50 HGGA Cc1cc(OCC(=O)NNC(=S)Nc2ccc3c(c2)OCCO3)cc(C)c1Cl 17092830 NNIWADVQNPDWQQ-UHFFFAOYSA-N 421.906 3.125 50 50 HGGA O=C(NNC(=S)NC[C@@H]1CCCO1)[C@@H](Sc1ccccc1)c1ccccc1 5041784 MIXCKRFFJVSQSO-WMZOPIPTSA-N 401.557 3.194 50 50 HGGA CCOc1ccc(-c2n[nH]c(C(=O)N/N=C/c3ccc(C(=O)OC)cc3)c2C)cc1 9363665 WFGNYYXDUCUJOZ-YDZHTSKRSA-N 406.442 3.334 50 50 HGGA CCOc1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1 25757790 FFAWIBUNMWBLKQ-LLVKDONJSA-N 419.161 3.423 50 50 HGGA O=C(CCl)N[C@@H]1CN(C(=O)c2nc3ccccc3s2)CC[C@@H]1C(F)(F)F 1875386354 OEQCUEDTXYOLDB-GXSJLCMTSA-N 405.829 3.044 50 50 HGGA COc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1OC(=O)c1ccccc1 4360447 XOGDFNJGVPHEMC-YDZHTSKRSA-N 406.394 3.090 50 50 HGGA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)NNC(=O)c1csc2c1CC[C@@H](C)C2 239402910 RGSUWFWNRXLWAW-LSMRDDNUSA-N 416.543 3.327 50 50 HGGA Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239425988 VOPIJSAHMVYJFN-IFLCCBJRSA-N 413.109 3.277 50 50 HGGA Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccccc2)cc1 2898105 IMLYJHWVKCPDBZ-KGENOOAVSA-N 413.524 3.402 50 50 HGGA COc1cc(Cl)cc(/C=N\NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)c1O 16677530 AFPKIDFMEXDVHD-FGKSSUIQSA-N 412.829 3.498 50 50 HGGA COC(=O)c1c(NC(=S)NNC(=O)CSCc2ccccc2)sc(C)c1C 17093686 KYSKNUIIHGYCBU-UHFFFAOYSA-N 423.585 3.403 50 50 HGGA O=C(COc1ccc(Cl)cc1)N/N=C/c1ccc(I)o1 1092718 GBKMAWWFKYGROT-FRKPEAEDSA-N 404.591 3.067 50 50 HGGA O=C(Nc1cccc2ccccc12)[C@H](Br)[C@H](Br)C(=O)O 1739533 BWVAWIGAVZGLBW-NEPJUHHUSA-N 401.054 3.390 50 50 HGGA C=CCn1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21 17087338 MQBICDXXDNUVFY-NTCAYCPXSA-N 406.467 3.020 50 50 HGGA O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cccc(OCc2ccccc2)c1 30791564 BZSALQJMFSEJEN-DBUWJKFGSA-N 413.477 3.246 50 50 HGGA Cc1cc(C)nc(S[C@@H](C)C(=O)N/N=C/c2ccc(OC3CSC3)cc2)n1 1192298 IEVPUMRXKJKZLC-IEEVUCOHSA-N 402.545 3.219 50 50 HGGA O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 4229933 XZVABVKDSQXRCX-KGENOOAVSA-N 424.438 3.160 50 50 HGGA COc1cc(/C=N/NC(=O)c2cnccn2)ccc1OC(=O)c1ccc(Cl)cc1 2520104 NOLSUHAVWUQYPH-BHGWPJFGSA-N 410.817 3.122 50 50 HGGA Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccccc1O 19834170 OZLXBUHZQFWIOF-CNHKJKLMSA-N 413.069 3.263 50 50 HGGA O=C(N/N=C/c1cccc(Br)c1)[C@@H](O)c1ccc(Br)cc1 1233658 VWHHFSKZODDVTK-RMNBPEERSA-N 412.081 3.395 50 50 HGGA