smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)O)[C@]21C 14421774 OQLGEBFKDSZURT-AAMCQSLUSA-N 456.535 4.474 30 1 JIEF biogenic COc1ccc(S(=O)(=O)OC[C@H](CO)COc2ccc(/C=C/c3ccc(N(C)C)cc3)cc2)cc1 28526458 UXQGFXQKLVVBNW-NVIZVJJSSA-N 497.613 4.324 30 1 JIEF Cc1cccc(C(=O)N[C@@H](N/C(=N/C#N)Nc2ccc(C(F)(F)F)nc2)C(C)(Cl)Cl)c1 28866487 REVUUXVVHSKXSP-INIZCTEOSA-N 473.286 4.197 30 1 JIEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 40881148 LZOTVBPEWGLGQP-FOXVASFYSA-N 476.566 4.139 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 256518194 ZTEVDTFJUUJBLP-DAYDRRICSA-N 454.607 4.381 30 1 JIEF endogenous,in-man O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](CC(=O)C(F)(F)C(F)(F)F)(C(F)(F)F)N12 962669890 QNGJRQVFRCDZQX-IAGOWNOFSA-N 484.343 4.248 30 1 JIEF Cn1cc(C#N)cc1[C@@]1(C(Cl)(Cl)Cl)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962719160 SLICPEJCUGQGHM-BBRMVZONSA-N 484.664 4.267 30 1 JIEF C[C@H](O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 1772615050 RJVZVJGHLKHLFT-FPTDNZKUSA-N 498.461 4.268 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@@]43C)[C@H]1CC[C@H]2O 2356527029 TYKFEXUMKYRDSZ-RIJSWXIHSA-N 451.611 4.394 30 1 JIEF C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)CCc2ccc(O)c(OC)c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c3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccccc32)CC1 36089473 KFJWHJLUTALKOZ-UHFFFAOYSA-N 470.964 4.334 30 1 JIEF C/C1=C/[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3C[C@@H](O)[C@@H](CO)C[C@H](OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C 169355222 QMMUGVIUQOMJFS-TVDPXBHJSA-N 482.617 4.100 30 1 JIEF C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)N2C)C[C@@H](O)C[C@@H]1O 299818126 YCKBNQNSQUFGRQ-ZBIBTHCISA-N 457.655 4.135 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)n1 299851408 GBZFWYYIXQINCI-UHFFFAOYSA-N 481.560 4.144 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)O)C[C@@]4(C(=O)O[C@@H]5C[C@@H]6[C@@H](CC[C@H](C)O)[C@@H]6C[C@@H]54)[C@@H]3C[C@H]12 473135294 HDHAFLPMEFZPKI-MPRCXWQQSA-N 486.649 4.026 30 1 JIEF CCCCOc1cc(N)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877832 IOLSUJYQRZJZKI-UHFFFAOYSA-N 450.322 4.373 30 1 JIEF N#Cc1ccc2c(c1)oc(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 1911576843 SHHNROIKERFQDX-WKILWMFISA-N 469.892 4.276 30 1 JIEF COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 2356411137 IRLBNXYBLLPCSS-IBINAJJTSA-N 488.621 4.288 30 1 JIEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)O[C@@H]5CCOC5)c4)o3)cc21 13553714 QDSPYIHLTRYWPT-HXUWFJFHSA-N 457.490 4.464 30 1 JIEF CC(=O)O[C@H]1/C(=C/C[C@@]2(C)[C@@H](C)CC[C@@]3(C)[C@@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 40786633 GPUKAAJCYHLBCC-MIQUXXFHSA-N 478.582 4.055 30 1 JIEF CCCCCCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 95597007 KHZYPVIQTUBFJE-UHFFFAOYSA-N 477.531 4.158 30 1 JIEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1C[C@H](O)C(C)(C)[C@@H](CC(=O)OC)[C@@]12C 195463994 QFRUZVNPYYYLAN-BHVKLWFLSA-N 472.578 4.354 30 1 JIEF C[C@@H]1C[C@@H](C)N1[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1 221832232 AWRDAZGUMHCWIE-DJSXVQBJSA-N 460.504 4.460 30 1 JIEF N#Cc1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc2c1 586953478 NVEWKRWDUOBQEY-UHFFFAOYSA-N 460.338 4.121 30 1 JIEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583852 VINRAASHKBITPY-VQEMNGCCSA-N 470.481 4.275 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)c1cc(C#N)ccc12 587846176 UFEMVXBYOGEPQE-ZLOXQWCVSA-N 483.362 4.432 30 1 JIEF N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccsc34)cc2)CC1 1857646405 QHKKUEBSRRDZMN-UHFFFAOYSA-N 456.571 4.213 30 1 JIEF C[C@H]1C=C([C@@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@H]1C 2356402767 PQAWRRWHXZDBCD-DMMNSAQDSA-N 452.591 4.409 30 1 JIEF CC(=O)[C@]1(OC(=O)c2ccccc2)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2356538452 DRIZENLZNWVRGT-ZRTWIVEMSA-N 484.539 4.490 30 1 JIEF CC(C)[C@H](C)CC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO 2356800671 RCYVHQDNTOQUPM-CLFUAVHYSA-N 464.687 4.262 30 1 JIEF CCN(CC)CC#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 14958342 VKWOOPXFKYQJIZ-UHFFFAOYSA-N 482.972 4.280 30 1 JIEF O=CCN1C(=O)[C@@H](NC(=O)/C=C/c2ccc3ccccc3c2)N=C(c2ccccc2)c2ccccc21 73129924 KOPBQJORRCABMU-NUKVQWKISA-N 473.532 4.378 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC=C3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 84758898 OANZFDMTPSVEAT-RUPDQVMHSA-N 452.591 4.301 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(I)c(F)c1 587895528 RZCHWEJMTOWRFJ-UHFFFAOYSA-N 462.089 4.448 30 1 JIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cc(OC)ccc1OC 621441633 NMSJEVFODZJGNH-KXLLWLFFSA-N 457.523 4.109 30 1 JIEF COC1=CC(=O)c2c(c(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C)n2C)C1=O 1857543369 ZRVGPXMPWDGUOS-UHFFFAOYSA-N 453.257 4.185 30 1 JIEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4cccnc4)CC3)s2)cc1 1857746652 VGJBNNMDXOOEOP-NRFANRHFSA-N 489.597 4.266 30 1 JIEF C=C1[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(C)=CCO 2356446129 ZBHRERABGSTQPS-FYGLYAOUSA-N 456.579 4.375 30 1 JIEF CC[C@H](C)C(=O)C1=C(O)[C@](C)(CC=C(C)C)C(=O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@@](C)(O)C2)C1=O 2356559570 KSRRLFUYYFYAAH-ZOMVFIGUSA-N 460.611 4.237 30 1 JIEF C[C@H]1[C@@H]2CC[C@@]3(O[C@]14OC(C)(C)[C@H](C)[C@@H]4O)C1=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]1C=C[C@@]23C 2356781583 IXEQCBQJCGQVRZ-PYGXOXIOSA-N 452.591 4.301 30 1 JIEF C=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](O)[C@@H](O)C(=C)C)ccc(O)c4c(=O)c3c2[C@H]1OC(C)=O 2356798405 PGFKRYLMEKVICB-PRCZNRJXSA-N 480.513 4.120 30 1 JIEF CCN(CC)CCCOc1ccc(Nc2nccc(-c3ccc(C(=O)NCC#N)cc3)n2)cc1 49018961 GZEDYEUOAMGZBJ-UHFFFAOYSA-N 458.566 4.251 30 1 JIEF O=C1C[C@@H]2CC(=O)c3c(O)cccc3[C@@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cc(O)cc(O)c21 59182974 LTJCWOKEBIDYKL-ZNNHIBJESA-N 478.456 4.261 30 1 JIEF biogenic Cc1ccnn1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N 95582224 AYUJRBFWXTWABM-UHFFFAOYSA-N 455.496 4.241 30 1 JIEF CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cnc(CS)n2Nc2ccccc2)NC(=O)N1 103195094 BQPFJWQGEXJOCC-FQEVSTJZSA-N 468.970 4.108 30 1 JIEF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(C#N)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 169327886 ZKRFKSBOXQLHKK-JCYRPKCISA-N 457.461 4.012 30 1 JIEF C[N@@+]1(CC(=O)c2cccc(F)c2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1 253686574 XONNUPKRLWJHEZ-QCBOHVIISA-O 494.537 4.475 30 1 JIEF C[C@H](NC(=O)c1c[nH]nc1C#N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772639845 LXGFOHGMMZUHLP-MHECFPHRSA-N 471.561 4.219 30 1 JIEF COc1ncccc1C(=O)Nc1cnc(C)cc1N1CCC(Oc2ccc(C#N)cc2F)CC1 1857552348 JEGMTESECHCDTM-UHFFFAOYSA-N 461.497 4.105 30 1 JIEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCc1ccccc1 1911584216 QFXQPYNJOAXURA-KLNCIAPGSA-N 460.570 4.253 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC=C3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356369762 ZKTNOURYQAESEW-RGPLDRSVSA-N 452.591 4.206 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC=C3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356374121 OANZFDMTPSVEAT-BWLYGXCLSA-N 452.591 4.301 30 1 JIEF CCCC(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6[C@@H]2OC2(C)C)[C@H]13 14929706 RMGREFLDMCGIFA-WFMSWEOJSA-N 484.644 4.360 30 1 JIEF CC(Cl)(Cl)[C@@H](NC(=O)c1cc(F)cc(F)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 28866470 AKRCFPVGGYKXJI-HNNXBMFYSA-N 495.239 4.167 30 1 JIEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)s[nH]c1=O 34802674 GRVWZCNESYOQCD-JTQLQIEISA-N 453.351 4.365 30 1 JIEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccccc2)cn(Cc2ccc(F)c(Cl)c2F)c1=O 103003009 PUCDBFSCTSNWKJ-GRSHGNNSSA-N 459.832 4.128 30 1 JIEF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]32[C@@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)[C@H]12 253916936 AJTULIWKBMDPCJ-LWTSFEEFSA-N 480.557 4.435 30 1 JIEF COc1ccc(Nc2nc(NN=Cc3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 299817997 PPSIRBXGBCWYRP-UHFFFAOYSA-N 472.465 4.427 30 1 JIEF Cc1onc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079984 QCXLFUHORKAXHY-UHFFFAOYSA-N 451.752 4.223 30 1 JIEF CCOC(=O)[C@H]([C@@H]1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1)[N+](=O)[O-] 587334327 JGWWPVOVOSRQOI-CIIINLIZSA-N 457.454 4.028 30 1 JIEF CC1(C)C(=O)NC2=C1C(=O)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc12 587347687 MGSMKLBAQABYSW-KMRXNPHXSA-N 469.468 4.236 30 1 JIEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(/C=C/C(=O)O)cc1OC 587878233 SFWIXQQOGIXUKC-VQHVLOKHSA-N 462.329 4.209 30 1 JIEF N#C[C@@H]1C[C@H]1c1cc(C(F)(F)F)cc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12 1772578314 XUFBUSLDAAZEOP-GZMMTYOYSA-N 461.753 4.257 30 1 JIEF Cc1ccc(C[C@H](NC(=O)c2cn(-c3ccccc3)nn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(C)c1 1857595756 OQUSNLHXBZFGTP-SSWKMLIASA-N 498.436 4.493 30 1 JIEF C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)c1cccc(OC)c1)C2(C)C 1857628769 RXUKGLBUKUMLGK-KOVKMHBRSA-N 468.590 4.106 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C 2356485114 TWSTVCZSHMUIOQ-DBAJOMRBSA-N 452.591 4.399 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)[C@H]2C(=O)C[C@H](c3ccoc3)[C@@]12C 2356656868 MTGWPMIDAOGMDB-FMBHPKRJSA-N 468.590 4.469 30 1 JIEF CCCc1ccc(S(=O)(=O)N2C[C@H](S)C[C@H]2c2nnc(SC)n2-c2ccccc2)cc1 13443256 ZDYMLCPKVAYBDN-QUCCMNQESA-N 474.677 4.376 30 1 JIEF C=CCNc1nc(NCC=C)nc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)n1 13650715 BIHXKFMTTVBNIS-UHFFFAOYSA-N 469.637 4.412 30 1 JIEF CCCCCCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 34803022 XJZJHBWBHUESJD-DHIUTWEWSA-N 489.657 4.268 30 1 JIEF CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1 100821466 XXHMBXNVVGDXGP-JCYRPKCISA-N 470.635 4.257 30 1 JIEF CC(C)(C)C(=O)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21 103235573 XJYAUYAJBKPGJN-NEEKEDPPSA-N 490.607 4.379 30 1 JIEF Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(C3=NO[S@](=O)N3)cc2)sc2ccccc12 115233908 PIMALRARTQLJAF-SSEXGKCCSA-N 475.617 4.065 30 1 JIEF CC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C)[nH]c2C1 150218191 JLDYGPNKPMCWNY-UHFFFAOYSA-N 467.573 4.181 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc2c1OCCC2=O 587889086 VIOCARCZMAYSJD-UHFFFAOYSA-N 467.146 4.432 30 1 JIEF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1 618009342 NIPXJLUDQRAINK-UHFFFAOYSA-N 470.665 4.291 30 1 JIEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 621440068 AWQLEXDJAUGCKW-NKHOYCFXSA-N 488.562 4.344 30 1 JIEF C=CCOC(=O)N1CCC2(CC1)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963903796 HHFHJDIPSKUWEH-LJQANCHMSA-N 458.555 4.245 30 1 JIEF COC(=O)[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 2356758798 ITVNVSDNTMQIKZ-VLFJWXGESA-N 482.573 4.418 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)O)[C@@]21C 14421783 OQLGEBFKDSZURT-JWKXCQPYSA-N 456.535 4.474 30 1 JIEF biogenic OC[C@@H]1[C@H](c2ccc(C#Cc3cccnc3)cc2)[C@H]2CN(Cc3ccccc3F)CCCCN12 95875462 HFZCHPKOKHWKBO-MPFGFTFXSA-N 455.577 4.045 30 1 JIEF C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@H]4CO4)C(COC(C)=O)=CC(=O)[C@H]32)C1(C)C 238754192 VLMDXTOJQAXCET-CVOINTSBSA-N 458.595 4.420 30 1 JIEF NCCN[C@H](c1ccccc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884121 GCAIUWPESHLAGG-AREMUKBSSA-N 466.412 4.342 30 1 JIEF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963185112 DUCZLLQXKKSHID-KTIWRFAQSA-N 460.603 4.072 30 1 JIEF C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CC#N)C4)C3)nc21 1911580889 OJABXGMQBZEWFA-CVEARBPZSA-N 495.418 4.286 30 1 JIEF CC[C@@H]1C[C@@H]2C[C@H]3[C@H](CC[C@H]4C=CC(=O)C5=C(O)[C@@H](CCCNC(=O)C=CC[C@H]43)NC5=O)[C@@H]2[C@@H]1C 2356785701 ANFXMIVXYZIEPV-AUMXOTCCSA-N 480.649 4.239 30 1 JIEF CCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC 36178312 DQXSYKMXKITFAL-UHFFFAOYSA-N 452.326 4.464 30 1 JIEF CNC(=O)CCc1cc(-c2ccc(-c3ccc(C#N)cc3)cc2)n(-c2ccc(N3CCNCC3)cc2)n1 72118826 XPKBGTRKQQXDOA-UHFFFAOYSA-N 490.611 4.166 30 1 JIEF 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C=CC(C)(C)c1ccc2c(c1)[C@]1(C)C[C@@H]3C(=O)N4[C@@H]5N(C)c6ccccc6[C@@]5(C)C[C@@H]4C(=O)N3[C@H]1N2C 2356605628 NAHMAQLLWPOQSC-FNUUGMRVSA-N 496.655 4.133 30 1 JIEF N#CCCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 40533190 WZEDDKJNNKYZOE-VREDLUGSSA-N 499.147 4.025 30 1 JIEF O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873739 WYEAORYGKBQIID-ILJQZKEFSA-N 464.609 4.080 30 1 JIEF CCOC(=O)C(=NOCc1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587743889 YKNCIKXYIINCDU-JLCFBVMHSA-N 463.347 4.474 30 1 JIEF CCOC(=O)[C@H](NC(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885120 WKFHRVXXJHGEBE-HSZRJFAPSA-N 461.389 4.306 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(S(=O)(=O)c2ccccc2)c2cnccc12 587895378 CANVMLQNURFKOB-UHFFFAOYSA-N 498.391 4.291 30 1 JIEF COCCSC1=C(C)C(=O)c2ccccc2[C@@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962975607 XWVCFGPPHLKHEH-HXOBKFHXSA-N 479.932 4.311 30 1 JIEF C[C@@H](O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772654974 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4.466 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)C1 89469153 HTHSTBNVQSZVBY-OAHLLOKOSA-N 458.906 4.034 30 1 JIEF CC(=O)OC/C=C(\COC(C)=O)[C@@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]21CO1)OC(C)=O 103291014 RWPGHNGOXXPBCL-XRQDKQSQSA-N 464.599 4.372 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2(C(=O)O)CCCCC2)cc1 587885184 XLIAGIOYXSKXAU-UHFFFAOYSA-N 487.383 4.221 30 1 JIEF COc1ccccc1[C@H](N)CNc1cc(C)nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn12 1772622348 TVYFBBBTUXLKKX-WOJBJXKFSA-N 476.972 4.274 30 1 JIEF COc1ccc(N(Cc2noc(-c3ccc(C)cc3)n2)C(=O)CCCCCC(=O)NO)cc1 1857580720 ULAALUPCSJHPNA-UHFFFAOYSA-N 452.511 4.043 30 1 JIEF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@H]1O 2356647907 YZBJCTMVHOPEJZ-SJCKJOIGSA-N 486.693 4.038 30 1 JIEF C[C@]12C(=O)N(N=Cc3ccc(Oc4ccccc4)cc3)CC(=O)N1CCc1c2[nH]c2ccccc12 2356738483 IXWKIZOYGUXZIX-NDEPHWFRSA-N 464.525 4.436 30 1 JIEF C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@@H](O)C(C)(C)[C@@H](CC(=O)OC)[C@]12C 100067459 QFRUZVNPYYYLAN-BNMNNDIBSA-N 472.578 4.354 30 3 JIEF in-vitro Cc1cccc(C)c1/N=C(S)\N=N\c1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12 8690921 DMPQBGQSCRTZKL-OCOZRVBESA-N 487.607 4.223 30 1 JIEF Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(C#Cc5ccccc5F)cc4[C@@H]32)cc1 95877609 SRUSNRKSCOSNPD-GDKKVTFASA-N 476.573 4.072 30 1 JIEF C[C@@H](C#N)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1 96907031 IDBIOBVXURXFAA-ZDUSSCGKSA-N 471.489 4.092 30 1 JIEF CNC(=O)[C@H]1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1 150317270 YHSJCIMOGGUCSC-QHCPKHFHSA-N 495.627 4.436 30 1 JIEF C=C[C@@](C)(O)[C@@H](C[C@H]1[C@](C)(OC(C)=O)CC[C@H]2C(C)(C)CCC[C@@]21COC(C)=O)OC(C)=O 197455198 DAHUQEGQJYTVCS-ROINRSQVSA-N 466.615 4.353 30 1 JIEF Nc1c(CC(=O)O)cccc1C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884858 QWYKKDFAYHPFOO-UHFFFAOYSA-N 495.362 4.144 30 1 JIEF Cc1cc(NC[C@@H](N)c2cccc(F)c2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 1772616111 URUKGKQMNSMYPU-WOJBJXKFSA-N 464.936 4.404 30 1 JIEF CC1=C(O)C(Cc2c(O)cc(C)c3c2Oc2c(C)cc(O)c(C)c2OC3=O)=C(C)C(=O)C1=O 2356322983 FHGQLJVYYWPNJE-UHFFFAOYSA-N 450.443 4.191 30 1 JIEF C=CC(C)(C)c1ccc2c(c1)[C@]1(C)C[C@@H]3C(=O)N4[C@H](C[C@]5(C)c6ccccc6N(C)[C@H]45)C(=O)N3[C@@H]1N2C 2356605630 NAHMAQLLWPOQSC-JXNAIDMZSA-N 496.655 4.133 30 1 JIEF N#Cc1cccc(CN[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 2356872067 YOKYRNKHGJZNGE-FXSWLTOZSA-N 471.513 4.224 30 1 JIEF COCCCN1C2=C(C(=O)C[C@@H](c3ccc(O)c(OC)c3)S2)C(=O)C[C@@H]1c1ccc(O)c(OC)c1 95872513 XXDFVEQLLVSWIK-OSPHWJPCSA-N 499.585 4.126 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCn2ccc(C(=O)O)n2)c(Cl)c1 587883073 VEVOUMOMQMKYQC-UHFFFAOYSA-N 492.746 4.288 30 1 JIEF CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3ccccc3)n12 28564829 GBZIUPAPXTXTRI-REWPJTCUSA-N 491.544 4.113 30 1 JIEF CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@@H](C(=O)NO)C1CCC(C)CC1 28767409 HMQSTUIDQZFHHO-GRHQJALTSA-N 474.646 4.161 30 1 JIEF CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2sc(C)nc2C)c1 73196800 BNBIDNFUFJZMEW-UHFFFAOYSA-N 469.584 4.474 30 1 JIEF COc1cc(CN2c3ccc(CCC(=O)NO)cc3N[C@@H]2CCc2ccccc2)cc(O)c1OC 169684418 UZMXMAPOBMORSP-VWLOTQADSA-N 477.561 4.238 30 1 JIEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1OC 587877709 SAWFGZJJMZSVLP-UHFFFAOYSA-N 485.161 4.262 30 1 JIEF Cc1cc(COc2ccc(C(=O)O)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)on1 587878515 IJQWWFXGEDPMEU-UHFFFAOYSA-N 473.312 4.277 30 1 JIEF CCOC(=O)c1[nH]c2c(Cl)ccnc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888617 KRIWYYRHLPZYLE-UHFFFAOYSA-N 464.736 4.410 30 1 JIEF C[C@H](C(=O)C(F)(F)F)[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695496 IBFJDBCDLWXMRA-ULMSCDGUSA-N 463.349 4.455 30 1 JIEF COC(CNC(=O)c1[nH]c(C)c([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1C)OC 963194809 UJSDYUQAOIKWLC-OUTSHDOLSA-N 486.616 4.367 30 1 JIEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cc3n(n2)CCC3)c1 1857555697 JYYJJTDBAQQRNF-UHFFFAOYSA-N 463.488 4.279 30 1 JIEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@]12O[C@@H]1[C@@H](O)CCC2=O)OC 2356593092 WXDBUBIFYCCNLE-WNXIRNOKSA-N 456.023 4.189 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C 2356643966 NRYVNADIUCWEFQ-ZCBKVPDMSA-N 450.575 4.366 30 1 JIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C=C(C)CC[C@@H](OC(=O)C(C)C)[C@@]21C 2356683321 PWYOXBDEJSNBHD-PZXXRMEOSA-N 458.551 4.010 30 1 JIEF O=C1C(Cl)=C(OCCOCCOC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 49952197 HBHHHTVGAZGYCE-UHFFFAOYSA-N 487.291 4.095 30 1 JIEF Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)n2)c(C)c1 96911467 WHJBZYIBIYGODX-UHFFFAOYSA-N 473.581 4.257 30 1 JIEF in-vitro N#Cc1cccc([C@]23CC[C@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(F)c4)C[C@@H]2C3)c1 102240301 UCSSGPYXNKSSCB-FLRRRYEYSA-N 480.559 4.247 30 1 JIEF COC(=O)c1ccc(-n2c(C)cc([C@@]3(CC#N)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2C)cc1 587429335 BDWICMKOXFVSAE-AJTFRIOCSA-N 456.498 4.446 30 1 JIEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4c(c3)OCO4)c(C#N)c2c1 587620866 HYAOYTKOVFAHDV-UHFFFAOYSA-N 492.469 4.153 30 1 JIEF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)ccc1C#N 963415194 KUKNKPBVBMTUKL-WIOPSUGQSA-N 451.482 4.289 30 1 JIEF C[C@H](Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(F)c1O)c1cnc(=N)[nH]c1 1857618363 SABDAURUMYTCEK-VYJZUSIPSA-N 489.326 4.361 30 1 JIEF COc1ccc(C2=CC3=C(Br)C(=O)[C@](C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1 8860635 BQNNNPNKHRUUJG-JOCHJYFZSA-N 487.327 4.428 30 3 JIEF CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/Cc3ccccc3)OC(=O)N2C1=O 101253681 WGDFJEWZBOOZED-YYNUXVJISA-N 497.551 4.259 30 3 JIEF CC(Cl)(Cl)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1 28866238 NULKQOQUGAKMTR-OAHLLOKOSA-N 460.152 4.177 30 1 JIEF COc1cc([C@@H]2C3=C(NC(=O)[C@@H]2C#N)c2ccc4ccccc4c2OCC3)cc(OC)c1OC 31910383 HQCRZXNIWBQGSF-NFBKMPQASA-N 456.498 4.413 30 1 JIEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(I)cc2)c1O 66077796 XBBGUPFPQVKWMP-ZZXKWVIFSA-N 473.060 4.354 30 1 JIEF Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(C(=O)O)c5)CC4)cc3)oc12 66100289 RYTYJVJMEIMRPP-UHFFFAOYSA-N 495.539 4.134 30 1 JIEF CN1CCC(Nc2ccc(Nc3nccc(-c4ccc(N5CC[C@@H](F)C5)c(C#N)c4)n3)cn2)CC1 143500016 AYVFJLIIZPMLDY-HXUWFJFHSA-N 472.572 4.208 30 1 JIEF COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 257806996 ZXYSCJISDAKHPX-WTJCZCFUSA-N 470.606 4.431 30 1 JIEF endogenous,in-man C=C(COC(C)=O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC(C)=C[C@@H](C)CC)[C@H]2C 2356455023 DNSSJKQHFCIVIW-LPCSIEBASA-N 456.579 4.409 30 1 JIEF CS(=O)(=O)c1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12 14977366 LGCSEMGADQRDEW-UHFFFAOYSA-N 470.917 4.381 30 1 JIEF CCCCCCCCCCCCN1NN/C(=N\C(=O)Nc2c(OC)cc(OC)cc2OC)N1 36349999 HNRMXEAGICHIAG-UHFFFAOYSA-N 464.611 4.351 30 1 JIEF COc1cc(C(=O)/C=C/c2cccnc2)cc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c1O 66066560 WWNXPMFUZJLMGZ-BJMVGYQFSA-N 471.557 4.217 30 1 JIEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)CC1CCCCC1 95735172 GKYOEOUZTXHXGV-GNMOFYLKSA-N 490.648 4.352 30 1 JIEF CC[C@@H](C)Sc1sc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c(-c2ccc(Cl)cc2)c1C#N 103301102 RFCPKLOXWHSLMZ-ABAIWWIYSA-N 480.011 4.279 30 1 JIEF COc1cc([C@H]2C3=C(N=C(C)/C2=C(/O)OCCC#N)c2ccccc2S3(=O)=O)cc(OC)c1OC 103350728 HBMQLVYSMHIFFR-APWMPYESSA-N 496.541 4.126 30 1 JIEF CO[C@](c1ccc(F)cc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)C(F)(F)F 118144534 BMKKVAXKPSWHHO-QFIPXVFZSA-N 470.463 4.464 30 1 JIEF Cc1cc(C)c(-c2nc3c([nH]2)C[C@H](O)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150232196 QLLRNSSDBHSWEE-JOCHJYFZSA-N 454.574 4.435 30 1 JIEF O=Cc1cc(I)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894962 JEZLCJAHHHYPFC-UHFFFAOYSA-N 472.109 4.121 30 1 JIEF O=C(O)CSc1nccn1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896591 LSMRODPXPVBKCO-UHFFFAOYSA-N 474.369 4.066 30 1 JIEF C=CCN(C)C(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356315372 RPQNHWCQZLZUIV-MRRPDTRWSA-N 454.636 4.260 30 1 JIEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](O)[C@@H]2[C@]3(C)CC[C@H](O)C(=C)[C@@H]3[C@H](O)[C@@H](O)[C@@]21C 2356423005 ZRHVNJLIKCIPBG-LBGLHVMDSA-N 458.683 4.467 30 1 JIEF CS(=O)(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1 34806469 OCIWPANAIKUPNH-UHFFFAOYSA-N 479.505 4.041 30 1 JIEF CCCCCCCCCCC[C@@H](O)CCCCC[C@H](CC(=O)OC(CO)CO)OC(C)=O 238766977 PTFDBWHWQOCTRW-DHIUTWEWSA-N 460.652 4.437 30 1 JIEF CCCCCCC[C@@H]1C(=O)C(=O)CC(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823037 OATBCHGFOWLYBJ-QCPUYCGNSA-N 452.364 4.405 30 1 JIEF COc1cc(Br)c(/C=C2\CN(C)CC(=C\c3nc(C)c(C)nc3C)/C2=N\O)cc1OC 1772574900 DOULSNZNYVKSOU-QLCCHTHISA-N 487.398 4.424 30 1 JIEF Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1 1857572927 UUNISKASUMHIFH-UHFFFAOYSA-N 451.515 4.436 30 1 JIEF COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCC(=O)NO 1857607451 PTVNFJFTCMFJGK-ZRDIBKRKSA-N 487.549 4.452 30 1 JIEF CC=C(C)C(=O)[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc(O)c(OC)c2OC)C[C@@H](C)[C@@H]1O 2356339333 IZDJEKHZZLMRAH-ZGFCVWDJSA-N 486.561 4.274 30 1 JIEF CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1 40810761 SWGQDPWKPYZEEH-GOSISDBHSA-N 465.413 4.372 30 1 JIEF C=C1[C@@H]2CC[C@]3([C@H](C)C[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCOC(C)=O)C5=O)[C@H]3C2)[C@@H]1OC(C)=O 95486220 LDIHESBRMFITJP-PAVCUAQFSA-N 457.611 4.129 30 1 JIEF biogenic,in-vitro Cn1c(C(=O)NCc2ccc(F)cc2)c(/C=C2/C(=O)ON=C2C(F)(F)F)c2cc(F)ccc21 474609744 UJMMXCNZFWLYJF-CXUHLZMHSA-N 463.362 4.245 30 1 JIEF O=S(=O)(NCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)c1ccc(F)c(F)c1F 587133792 AGNBOARPZCJWFT-UHFFFAOYSA-N 477.308 4.496 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(I)c1 587894886 GDUKRYPAWFGOSL-UHFFFAOYSA-N 462.089 4.448 30 1 JIEF C=C(C)[C@H](O)[C@H](O)c1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@H](C(=C)C)[C@H]4OC(C)=O 2356798404 PGFKRYLMEKVICB-MOVBMQHWSA-N 480.513 4.120 30 1 JIEF N#Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1 95873568 MZHQLKQQZJHEDF-TWLDFKIOSA-N 465.597 4.219 30 1 JIEF C#Cc1cccc(C2=[C]C(=O)N(C)[C@@H]3C=CC([C@](O)(c4ccc(Cl)cc4)c4cncn4C)=C[C@@H]23)c1 103591666 GCORLCFJTIFAJD-IWVFXYMLSA-N 480.975 4.130 30 1 JIEF investigational COc1cc(CN2c3ccc(CCC(=O)NO)cc3N[C@H]2CCc2ccccc2)cc(O)c1OC 169684419 UZMXMAPOBMORSP-RUZDIDTESA-N 477.561 4.238 30 1 JIEF CC(=O)/C=C/[C@H]1C(C)(C)CCC[C@]1(C)/C=C1\O[C@@H]2C=C(C)C(=O)C[C@@H]2[C@@]2(COC(C)=O)O[C@@H]12 238786889 RIXFVGWZPXEEBN-CGIIPTBYSA-N 456.579 4.483 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 253654680 BJCBNXAAGNGSEA-YMPIMFIPSA-N 452.591 4.158 30 1 JIEF O=C[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1 263621157 VZCULZJNALRGNB-XEZODYMFSA-N 470.617 4.497 30 1 JIEF in-vitro CCCNc1cc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587878139 OQYHFYLNRKHJOH-UHFFFAOYSA-N 450.322 4.443 30 1 JIEF N#Cc1ccc([C@]2(c3ccccc3CN3CCCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962900708 JDWFZNINHFJWDV-XTEPFMGCSA-N 455.533 4.184 30 1 JIEF C=CC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1 1857598949 OFFUWENIBBVTAY-HSZRJFAPSA-N 455.558 4.007 30 1 JIEF CC=CC=CC(=O)C1=C(O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@@H](C(=O)c1cc(C)c(O)c(C)c1O)[C@H]2C=CC 2356728935 YGJCQDLKEYGFFV-PIZWHAPNSA-N 480.557 4.189 30 1 JIEF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=C2C=C(OC)C(=O)C=C2CCN1 2356766805 CLNILJPYOXIKRO-VWQFJMCTSA-N 464.606 4.326 30 1 JIEF N#Cc1cccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64539943 YTDOMMMKOKIYBM-QFIPXVFZSA-N 485.613 4.228 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1 95583602 KGQKVKVVARLWLE-UHFFFAOYSA-N 484.950 4.300 30 1 JIEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1cnn2C(C)C 587886134 DLLYCZVWAPRRGC-UHFFFAOYSA-N 458.345 4.421 30 1 JIEF CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962901564 JVPXKTQYYNCZJV-CUBQBAPOSA-N 455.485 4.454 30 1 JIEF CC(=O)C=C1[C@H]2CC(COC(C)=O)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)[C@H](C)C(C)C)C[C@@H](C)[C@@]13OC2=O 2356485297 ANAJONSHIZDQFH-BYUUYAALSA-N 486.605 4.193 30 1 JIEF CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(I)c3)[C@H]1C2 13744408 JTZKNEJWQJLWTH-UKWFNHDFSA-N 459.327 4.385 30 1 JIEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346007 QXAZPCWPCZOCTF-RMQVNJIYSA-N 472.472 4.421 30 1 JIEF Cc1ccc(S(=O)(=O)NC(CCNC2=CC(=O)c3ccccc3C2=O)=Nc2cccc(C)c2)cc1 653743800 XTEDIBDGOZNDJD-UHFFFAOYSA-N 487.581 4.255 30 1 JIEF Cc1nnc2n1-c1sc(C#CCN3C(=O)C(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2 1550951 QALQFKFBGHKSQV-UHFFFAOYSA-N 497.967 4.223 30 1 JIEF CCCCCCCCCCCCCCCCOC[C@H](CO[C@H]1C[C@@H](O)[C@H](O)[C@H](CO)O1)OC 43335517 SMHXRKXAIDCMRY-RTJMFUJLSA-N 476.695 4.345 30 1 JIEF CO[C@H](c1cn(CC#Cc2cn([C@H]3CCCS3)c(=O)nc2N)c(C2CCCCC2)n1)C(F)(F)F 207093447 AIBSUDMSTOGQME-RTBURBONSA-N 495.571 4.397 30 1 JIEF CCOC(=O)c1cc(C)n(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 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CC(=O)O[C@H](CCC(C)(C)O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356469781 AXPOMMVUGJHIFF-ZGANVNMJSA-N 490.681 4.339 30 1 JIEF C=CCN(C)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841060 MEWFJUCKKGFLNP-LUDSIQSGSA-N 460.665 4.322 30 1 JIEF biogenic Cc1[nH]c(=O)nc(N(CCO)/N=C/c2ccccc2Cl)c1C(=O)Nc1cc(Cl)cc(Cl)c1 17215763 HBFVYNBILODRRQ-OPEKNORGSA-N 494.766 4.124 30 1 JIEF C=CC[C@]1(C(=O)OC)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-] 36375706 UVZWTKXPBULWKL-URXFXBBRSA-N 450.495 4.264 30 1 JIEF CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)NC(C)C)O2)nn1)CCCC 40420461 PAJYMTXADQQATF-YQIMAOPZSA-N 459.679 4.191 30 1 JIEF C[C@@H](COC(=O)N1c2ccccc2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C\C#C[C@H]14)S(=O)(=O)c1ccccc1 40503591 RIHYKJIVPKDKGD-BLSRZQDWSA-N 499.588 4.215 30 1 JIEF C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1 73160378 FPVBKJOAXYOMGD-VWTNIKFJSA-O 476.641 4.179 30 1 JIEF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCC#N)cc1 82210440 MSRACWPWYMECAC-NKNIILGVSA-N 451.611 4.419 30 1 JIEF C[C@H](c1ccc2c(c1)CC[C@@H]1[C@H]2C[C@H]2O[C@]23CC=CC(=O)[C@]13C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 299845130 CPHPTFZOHUSPRV-YEWSWYEYSA-N 450.575 4.168 30 1 JIEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346010 QXAZPCWPCZOCTF-WMEMMNBJSA-N 472.472 4.421 30 1 JIEF CN(Cc1ccc(O)cc1)C(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1 587889321 XRZPSSUDAXEJAH-UHFFFAOYSA-N 470.356 4.010 30 1 JIEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn(-c2ccccn2)nn1)c1ccnc2ccc(OC)cc12 653899212 IZMPCLVHGXSFRM-SDELDKTLSA-N 482.588 4.373 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]1C#N)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963166191 CTTZSGVOTLPISD-TVSHIAKJSA-N 473.879 4.076 30 1 JIEF CC(C)=CC(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](O)[C@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356465114 ZYTVGXYHWPMUEB-FMAFFBOJSA-N 456.671 4.321 30 1 JIEF C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccn2)cc1 13908736 AMEWCLDVKLXCCZ-ZVMZLPNLSA-N 461.543 4.462 30 1 JIEF CC1=C(CCCNC(=O)N2CCC(N3CCCCC3)CC2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1 45285378 MIHAJGZVGYNSOG-MHZLTWQESA-N 467.654 4.113 30 1 JIEF CC[C@H](C)c1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc2cc(C(=O)OC)c(=O)oc12 95596192 AURAWLBEZQGOCZ-WHEQGISXSA-N 479.529 4.234 30 1 JIEF Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nn1 103291440 BPQSEJGNTMGTEA-HBUOLCFLSA-O 465.618 4.103 30 1 JIEF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C#N)c(C#N)cc3[nH]2)C[C@H](C)O1 586969259 UUMALSJOQGASPG-GJZGRUSLSA-N 455.547 4.155 30 1 JIEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583842 VINRAASHKBITPY-AUZMWRNASA-N 470.481 4.275 30 1 JIEF COc1ccc([C@@H](NCCN)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587884961 SMMWAZCWBCJZCB-MHZLTWQESA-N 496.438 4.350 30 1 JIEF O=C1C=CC2(C=C1)OC[C@H](Cc1cc(C(F)(F)F)ccc1[N+](=O)[O-])C(=O)N2c1ccccc1 1857618733 GPHFJDQKRAWQHY-INIZCTEOSA-N 458.392 4.227 30 1 JIEF CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)C(F)(F)F)C(=O)NCC#N 28526320 HIPSSQLFCHXZID-KBPBESRZSA-N 456.253 4.332 30 1 JIEF CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](NC)[C+]3C=C([C@H](C)CNC[C@H](C)O)C=N3)c2)[o+]1 85624361 UMMMUAKZKVHRNA-BUEREQSYSA-O 496.672 4.229 30 1 JIEF biogenic,in-vitro O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1 95875081 LDONBEMMZOGLST-IARZGTGTSA-N 484.575 4.077 30 1 JIEF CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)/C(O)=C1\C(=O)CNC1=O 100303447 WIRHXGKLHQEIEM-RRERTARDSA-N 485.665 4.259 30 1 JIEF in-vitro CC(=O)N[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]1[C@@H](C)OC2=O 1772585370 ZZGVGAAQCXWNDU-XKKBPPLUSA-N 465.500 4.361 30 1 JIEF C=C1C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](OC)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C=C1C 1857753574 QEDLAFKYTMAYKH-DCNJGZGHSA-N 484.633 4.005 30 1 JIEF CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@@H]2CCC3=C4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 2356631655 JXGNDOFCPFNIKP-HPHQNKOWSA-N 452.591 4.350 30 1 JIEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)s[nH]c1=O 34802661 UPDYDHWQTGQYMR-JTQLQIEISA-N 453.351 4.365 30 1 JIEF CC[C@@H](Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1)C(F)(F)C(F)(F)F 40916035 WJYRPMXYXOWJCD-LLVKDONJSA-N 451.346 4.398 30 1 JIEF CC(=O)NCC#Cc1ccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)cc1C 621485917 TXNDEOARBDGWNO-XMMPIXPASA-N 473.602 4.238 30 1 JIEF COc1ccc2c(c1OC)[C@@]1(C(Br)=CC(=O)c3cc(C(C)=O)oc31)N(C)[C@H](C)C2 962641198 ZJUYYIVCIJAMQW-RKFFSXRUSA-N 460.324 4.095 30 1 JIEF CCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ccn4C)cc2C(F)(F)F)CC1 1772624431 IMEWSXDKPDPQKM-UHFFFAOYSA-N 458.488 4.422 30 1 JIEF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)c3ccc(C#N)cc3)on2)c(C)c1 61906271 QLAVUGVKMGVHMY-JOCHJYFZSA-N 480.546 4.032 30 3 JIEF N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(CC3CCCCC3)C2=O)cc1 27863010 GERFWDRHAJVQRY-MUUNZHRXSA-N 467.617 4.426 30 1 JIEF CC[C@@H]1[C@@H](C)C[C@@H]2[C@@H]1C=C[C@H]1[C@H]3C/C=C/C(=O)NCCC[C@H]4NC(=O)/C(=C(O)/C=C/[C@@H]3C[C@H]21)C4=O 83922732 GHXZHWYUSAWISC-ACMMIWDWSA-N 478.633 4.015 30 1 JIEF in-vitro COc1ccccc1C#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)Cc1ccccc1)[C@H](CO)N2 95666929 ADRXWOYBHVFFAG-FSEMWLHASA-N 452.554 4.014 30 1 JIEF O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccccc2F)c2ccccc2F)cc1)NO 118703308 FLVXKXXWRURAER-UHFFFAOYSA-N 482.527 4.435 30 1 JIEF C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H]2C([C@H](C[C@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 139771774 WWGOIVPUMCQHHF-BKUPSRHRSA-N 476.566 4.139 30 1 JIEF CC(=O)c1ccc2c(c1)[C@@H]([C@H](C=O)c1nc3ccccc3[nH]1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628019 MCTIFAXQYGCKDQ-NYVOZVTQSA-N 477.517 4.036 30 1 JIEF C[C@]1(c2ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962920826 MGVIXCITEFEYJW-JCGIZDLHSA-N 467.337 4.492 30 1 JIEF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963202144 HUUMEWDKPFENMC-BXTSTYNKSA-N 485.609 4.288 30 1 JIEF C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)/C=C/c1ccccc1)C2(C)C 1857627106 OUXKJZOXCNIKAY-VFLMFRPUSA-N 464.602 4.497 30 1 JIEF C[C@H]1C=C([C@@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C 2356402770 PQAWRRWHXZDBCD-WCTUVOSWSA-N 452.591 4.409 30 1 JIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@H](O)[C@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356695608 OBQXVTQWJVSZAL-ZBXALZEISA-N 474.638 4.146 30 1 JIEF O=C(CN1[CH]C=CC(C(=O)c2ccccc2)=C1)c1ccc(I)c([N+](=O)[O-])c1 2356864936 MFLRXPKSXPSOEA-UHFFFAOYSA-N 473.246 4.182 30 1 JIEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1cccc(-c3ccc(OC(F)(F)F)cc3)c1)C2 72123333 UQXXJDKQGUGYBN-IBGZPJMESA-N 459.380 4.186 30 1 JIEF Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C/c2ccc(C(F)(F)F)cc2)cc1 103195531 CIZNFNCGTYPXKL-IPPBACCNSA-N 479.462 4.275 30 1 JIEF COC(=O)c1ccccc1NC(=O)C(=O)CC(=O)c1ccccc1/N=C1\C=C(O)C(=O)c2ccccc21 103942505 OAPFIDQPIHTGAA-QUPMIFSKSA-N 496.475 4.013 30 1 JIEF Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3C#Cc3ccccn3)n(-c3ccccc3)c(=O)c12 209619810 PFEDPUOPLGTWDG-IBGZPJMESA-N 473.540 4.034 30 1 JIEF N#Cc1cc(Br)c2[nH]c(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc2c1 587019862 QYHZJBGTGRPXCZ-UHFFFAOYSA-N 454.309 4.202 30 1 JIEF CC1=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C(=O)C(C(C)C)=C(Br)C1=O 587890697 QYTKGFQYZRZFBP-UHFFFAOYSA-N 483.189 4.429 30 1 JIEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(N)=O)c1ccc(F)cc1 113390999 PRKCPLSMIDYHHS-AREMUKBSSA-N 481.487 4.413 30 1 JIEF N#Cc1cc(F)ccc1-c1ccc(C[S@@](=O)c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 473154751 LFSBUKXDHRYGOF-MGBGTMOVSA-N 461.474 4.493 30 1 JIEF C=CCc1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 586943392 UNEOOFSHCVBDFV-UHFFFAOYSA-N 499.228 4.337 30 1 JIEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1 586958694 KZQVXPMPWQZFFU-UHFFFAOYSA-N 496.585 4.389 30 1 JIEF CCn1c(S)nnc1-c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897666 OHKVSIMRKMMJSM-UHFFFAOYSA-N 451.404 4.332 30 1 JIEF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@H](C(=O)C(C)=CC)C[C@H]2OC(C)=O 2356390464 CURZPSVPHCAUTE-NHCUHLMSSA-N 457.523 4.071 30 1 JIEF C=CC(C)(C)c1ccc2c(c1)[C@]1(C)C[C@@H]3C(=O)N4[C@@H]5Nc6ccccc6[C@@]5(C)C[C@@H]4C(=O)N3[C@@H]1N2C 2356681380 RZPNKKNLQFDQDB-SPSKQXJVSA-N 482.628 4.109 30 1 JIEF CC(/C=C/c1ccc(N(C)C)cc1)=N\NC1=NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1 8685930 OMJDLVFBFYYCEA-XQUCSVDGSA-N 469.998 4.412 30 1 JIEF CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1 8860716 UDOUIUBVHUZUPU-MHZLTWQESA-N 481.545 4.102 30 1 JIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(S(=O)(=O)CCCC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 26183344 BHQYNLBMZCZXAV-GPEMBNCSSA-N 458.668 4.183 30 1 JIEF COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)nc2)[C@@H]1c1ccc(C(F)(F)F)c(F)c1 71319181 HPXFXPLDBYBOKY-SFHVURJKSA-N 452.404 4.163 30 1 JIEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4O[C@H](C)O[C@@H]4[C@@H](C)O2)[C@@]13C(=O)O 169366987 XVKAYXBOAPCCHJ-QVLSSIRWSA-N 488.621 4.193 30 1 JIEF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 299804703 UWGRWFCLGQWKPR-WQFABYFZSA-N 478.576 4.326 30 1 JIEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCCC1OCCCO1 587881390 WRTSSZNSDYXMER-UHFFFAOYSA-N 476.356 4.048 30 1 JIEF Cc1cccc(Cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c([N+](=O)[O-])n2)c1 587885550 NUQXRHXZENUCEH-UHFFFAOYSA-N 457.317 4.165 30 1 JIEF N#Cc1ccc(OC(=O)N2CCN(c3nc(C4=NO[C@@H](c5ccccc5)C4)cs3)CC2)cc1 653851997 WQXOBEKZTDAULI-JOCHJYFZSA-N 459.531 4.201 30 1 JIEF COc1cccc(/C=N/N=C2/c3cc(-c4ccncc4)ccc3-n3c2nc2ccccc2c3=O)c1O 1772571089 ZEXOHFGGCGCTKW-AYEJYRRRSA-N 473.492 4.347 30 1 JIEF Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cc4ccccc4oc3=O)cc2)c1C 1772600442 CSNIINOOISHUOW-QXMHVHEDSA-N 465.487 4.007 30 1 JIEF N#Cc1nc(-c2ccc(OCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(C[C@H]3CCOC3)c2n1 1772648047 CIDFRZDOCHZQFA-QGZVFWFLSA-N 485.510 4.404 30 1 JIEF CCCCCCC[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1O 1857586154 CLGLHKFIOVPPGP-QPPBQGQZSA-N 494.679 4.209 30 1 JIEF C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1 1857755419 LQEPRVHNDMBUPF-GTNSWQLSSA-N 465.298 4.268 30 1 JIEF CCCCCCCCN1CCS(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H](C(=O)OC)C1 96020341 WDNZAOJAOWALFC-FQEVSTJZSA-N 478.577 4.055 30 3 JIEF COc1ccccc1N1CCN(CC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1 66105071 HTTNDMUKMVJKGH-UHFFFAOYSA-N 481.556 4.444 30 1 JIEF C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCn4ccnc4[N+](=O)[O-])cc23)c1 299822147 MZKVFCHPEMRDCD-UHFFFAOYSA-N 458.478 4.327 30 1 JIEF C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCC)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5 504096610 YWZDAAWBEIZRMC-ZTHQAGOMSA-N 467.606 4.252 30 1 JIEF biogenic CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H]2C=C[C@@]1(Br)[C@@H]1C=C(Br)C(=O)[C@@H]12 587461834 ZJCQVNKDIHWYDL-CDSASARSSA-N 494.179 4.476 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)ccc1I 587895212 MLRUFJRLYZZIMI-UHFFFAOYSA-N 460.098 4.014 30 1 JIEF Cc1cccnc1[C@@]1(c2cccc(C#N)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707720 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4.443 30 1 JIEF C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C\C(=N/OC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169292484 VTDUEARNILUQDF-CUKWMSHOSA-N 490.940 4.101 30 1 JIEF COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@H]3CCC[C@H]2C3=N/N=C2/NC(=O)CS2)cc1 299810805 KDHXCRQGJVRWCD-OHUMZHCVSA-N 464.591 4.081 30 1 JIEF N#Cc1nc(Cl)cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c12 586954242 FORUEUYIYIMEOS-UHFFFAOYSA-N 451.939 4.204 30 1 JIEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1C(=O)OC(C)(C)C 587879071 IAJGZZXGSUFMOJ-UHFFFAOYSA-N 465.333 4.075 30 1 JIEF CCN(/C=C/C(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O)CC 587882617 IBSQQQUREKUWFP-ACCUITESSA-N 459.373 4.448 30 1 JIEF N#Cc1ccccc1[C@]1(c2ccccc2Br)N[C@H](C(=O)O)Cc2cccc(F)c21 962897310 CPRMJWHYGSAJDJ-NZQKXSOJSA-N 451.295 4.351 30 1 JIEF Cc1c(O)ccc2c1[C@](c1ccccc1)([C@H](C#N)c1nc3ccccc3s1)N[C@H](C(=O)O)C2 963492384 QMQBLRVVYKNCDB-FXABVQRQSA-N 455.539 4.460 30 1 JIEF O=C(CCCCOc1ccccc1N1C(=O)CS[C@@H]1c1cccc(Br)c1)NO 1857620924 CJVCMQCNTYWLDS-HXUWFJFHSA-N 465.369 4.282 30 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N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N 95582328 OINQXVXACCVDSE-UHFFFAOYSA-N 472.939 4.234 30 1 JIEF CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2)CC1 100812784 ZYDVQCXEFCLUHX-WRALFONMSA-N 458.599 4.387 30 1 JIEF N#C[C@H](c1ccc(F)c(C(F)(F)F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219091115 GZBACRMFEDHLMQ-LJQANCHMSA-N 474.437 4.410 30 1 JIEF COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN([C@@H](C)c2ccc(F)cc2)CC1 1857545862 JRGFLUDTPJJIQZ-SFHVURJKSA-N 459.525 4.236 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(OC)cc1OC)=CCC[C@@]1(C)O[C@@H]21 1857601206 GGDMEOYJIHBXIW-OLJVXVNKSA-N 454.519 4.016 30 1 JIEF COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN(C)C)cc4)c(=O)c32)cc1 14950538 OQYKUOCGCZXLBD-UHFFFAOYSA-N 476.540 4.180 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3[C@@H]3CO[C@H](O)C3)[C@]12C 64353880 OLDRWPRIFGFBQV-HOEKGJPXSA-N 470.606 4.012 30 1 JIEF COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)[C@H]3CCC[C@H]2C3=N/N=C2/NC(=O)CS2)c1 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C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)c(OC)c(O)c1)O2 1857633643 JJARSASYHUWLHQ-YOZMYNNUSA-N 470.518 4.430 30 1 JIEF CCCCCCCCCCCC[C@@H](O)CCCC[C@@H](CC(=O)OC(CO)CO)OC(C)=O 2356387283 NOSVWQDVCCYURV-PKTZIBPZSA-N 460.652 4.437 30 1 JIEF C=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4-c4ccccc43)CC2)n1 13650744 ZKLNBWNTYHOTEH-UHFFFAOYSA-N 467.621 4.438 30 1 JIEF CCN1CCC[C@H](Nc2nc(/N=C(\N)Nc3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)C1 29564746 NLTRLEOJEDMQCI-ZDUSSCGKSA-N 492.242 4.306 30 1 JIEF N#Cc1ccc2[nH]cc(CCCCN(CC3CC3)[C@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1 45364206 MPWYHMZQNZPQHG-JOCHJYFZSA-N 454.574 4.321 30 1 JIEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)N(C)C)cc3)[C@H]2c2ccccc2)cc1 165793846 LAMZIMAABVNXEM-QHCPKHFHSA-N 456.498 4.180 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cc(C(F)(F)F)ccn2)CC1 220970422 VHGPQMHHFIINJA-UHFFFAOYSA-N 487.461 4.188 30 1 JIEF Cc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881319 KFUMLMYVINOAFE-UHFFFAOYSA-N 470.356 4.264 30 1 JIEF 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CC1(C)CC=C(c2cc([C@H]3C[C@]4(CO)CC[C@](CO)(C3)O4)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 100619437 SVOYJTLJHABSCE-CTYOKLAQSA-N 490.604 4.277 30 1 JIEF CC[C@@H](C(=O)Nc1cc(F)c2c(O)n[nH]c2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772593909 ROMIPLLXTVGFPF-IBGZPJMESA-N 495.898 4.360 30 1 JIEF COc1cc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc(OC)c1OC 1857633275 ZSGRDEXAWFPNFB-BQYQJAHWSA-N 454.479 4.024 30 1 JIEF COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 2356386696 SNSSSENJBPCLPM-SYEROIMDSA-N 486.605 4.496 30 1 JIEF Cc1c(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cnn1-c1ccccc1 104007317 BBWVHPRMHPMXQX-VFJWVMJUSA-N 456.527 4.259 30 3 JIEF CC(C)(C)OC(=O)n1cc([C@@H]2CN(O)C(=O)[C@@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 5579680 DNTZMDPLXXVPOG-KDYSTLNUSA-N 475.545 4.301 30 1 JIEF Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1[C@H]2COC[C@H]1CN(C(=O)OC1(C)CC1)C2 166390975 ODKWOPBKCDCLCQ-IAGOWNOFSA-N 483.956 4.068 30 1 JIEF 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CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3[C@@H]3CO[C@@H](O)C3)[C@]12C 2356389268 OLDRWPRIFGFBQV-WQLUFMNYSA-N 470.606 4.012 30 1 JIEF CNc1ccc([C@H]2c3ccccc3N/C(=N\CCCNCCCCNCCCN)C2(C)C)cc1 13678625 VMNAOIVVYYAQNH-SANMLTNESA-N 464.702 4.409 30 1 JIEF CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Br)cc1 96272687 XIBSCZCTPGOCOU-UHFFFAOYSA-N 466.357 4.291 30 1 JIEF Cc1cc(C)c(-c2n[nH]c(N[C@H]3CCOC3)n2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 98185522 VUJWWVPKVMPCLE-QFIPXVFZSA-N 470.577 4.181 30 1 JIEF N#C[C@H]1C[C@H]([N+]2(CC3CC3)CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 221825240 CSRYRKDPSHWJNZ-ZNLUXHQJSA-O 453.998 4.243 30 1 JIEF O=CC(C=O)c1ccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1[N+](=O)[O-] 587261804 JLMHCUUVPAQSPK-UHFFFAOYSA-N 472.173 4.281 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 587882427 ZJSXDFQQZDMGKF-MQQADFIWSA-N 479.363 4.015 30 1 JIEF Cn1cnc([N+](=O)[O-])c1Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886774 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COc1ccccc1N1CCN(Cn2c(=O)oc3cc(C(=O)/C=C/c4ccccc4)ccc32)CC1 28963866 WHMVFCRGXWVXNO-SDNWHVSQSA-N 469.541 4.279 30 1 JIEF N#CCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 82192398 LIRREWAQSOQIAI-KAYWLYCHSA-N 497.595 4.024 30 1 JIEF CN(C)C1CCN(c2ccc3nc(C(=O)c4ccc(C#N)c(-c5cncc6[nH]ccc56)c4)[nH]c3n2)CC1 113146020 UBZILCZVFAKCSH-UHFFFAOYSA-N 490.571 4.134 30 1 JIEF CC(C)=CCC/C(C)=C\CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12 137290172 HLJKMMPNBJAFSQ-AJURWYQZSA-N 494.632 4.005 30 1 JIEF C#Cc1cccc(C2=[C]C(=O)N(C)[C@H]3C=CC([C@](O)(c4ccc(Cl)cc4)c4cncn4C)=C[C@@H]23)c1 238730508 GCORLCFJTIFAJD-QXTIUPHPSA-N 480.975 4.130 30 1 JIEF investigational CCCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 253637202 FJEZEWXRDXUEJD-WHJOTVTISA-N 452.591 4.485 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](OC)CC(=O)[C@]5(C)[C@H]3CC[C@@]21C 255205295 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30 1 JIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OCc2ccccc2)cc1N 587878213 RRCLEDRHHPGDLS-UHFFFAOYSA-N 454.357 4.447 30 1 JIEF COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCC(=O)NO 1857548628 FPNOCVHJVDUCMW-GHRIWEEISA-N 487.549 4.452 30 1 JIEF CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@@]12C 2356404231 HOSKJNBXHHQZGX-ZBSQPJFFSA-N 464.558 4.484 30 1 JIEF CSCC[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 2356486695 ANTSSEGIZVIIFB-CWLOTHLCSA-N 492.682 4.005 30 1 JIEF C=C(C)[C@@H]1COc2c(C)cc3oc4c([C@H](OC)[C@@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O 2356546287 GHOFXWXPHPERFR-NHTFJBKKSA-N 452.503 4.443 30 1 JIEF C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3OC(=O)C(C)=CC)C[C@H]12 2356711264 QKRNXYDUTFTSBG-MYQAYYAISA-N 450.616 4.289 30 1 JIEF COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1 40380663 IKFCIRVGTAQXPA-UHFFFAOYSA-N 486.553 4.428 30 1 JIEF 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4.454 30 1 JIEF C=CCN(c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067293 OMTHACLJWHFGQI-UHFFFAOYSA-N 480.613 4.422 30 1 JIEF N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc(Cl)c(-n4cnnc4)c3)c2C1 148261744 YEZMTVSPNRFAKT-UHFFFAOYSA-N 477.359 4.411 30 1 JIEF N#Cc1ccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1F 587143787 ZKVZJBPAKVAVSD-UHFFFAOYSA-N 479.454 4.164 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccccc2)(c2cc(/C=C\C(=O)NO)n(C)c2)N1 587748962 CEBKHOPEUVMFRD-NADXITOTSA-N 498.396 4.466 30 1 JIEF CCCNc1nc(C)c([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C#N 962706270 WZVRQMWHSKGEMN-NQIIRXRSSA-N 450.436 4.104 30 1 JIEF CCO/C=C(\C(C)=O)[C@@]1(C)c2cc(F)cc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C 962706755 HOXQLKKVEKWCFS-SPERDNLSSA-N 461.530 4.202 30 1 JIEF C=CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772590406 IGBOHNVDMUMCLI-ZWCUEREDSA-N 457.521 4.179 30 1 JIEF CC#CCN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21 1857552334 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494.725 4.113 30 1 JIEF C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC1CCCC1 257406756 DLVOSEUFIRPIRM-UPGZLOJHSA-N 486.649 4.303 30 3 JIEF Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3CC3CC3)cc2)c2ccccc2n1 13587732 XORDSICOUVZNCB-AHWVRZQESA-N 488.588 4.057 30 1 JIEF C[N+](C)(C)CC(=O)c1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O 29403702 YWEBRTBNCTZOFT-UHFFFAOYSA-N 454.856 4.113 30 1 JIEF CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(-c3nnn[nH]3)c2)c1O 113235757 IIBBJCNVTRCTDV-QYQHSDTDSA-N 466.505 4.047 30 1 JIEF in-man CCC/C=C/CC[C@H]1C[C@H]2CC[C@H]3C(C(=O)OCCCCN=C(N)N)=C(CCCCC)NC(=N1)N32 140087819 LMIRNBRTDWHRJM-XYXYIIIPSA-N 486.705 4.119 30 1 JIEF COc1cc(O)cc(CC(C)=O)c1C[C@@H](C)C(=O)[C@@H](C)C(=O)/C(C)=C/C(C)=C/[C@H](C)[C@H](C)O 1857569899 BGHJKGLKXACHPT-LQNJGUKQSA-N 458.595 4.395 30 1 JIEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21 3817598 STCPANYJWPVHTG-ZJOUEHCJSA-N 487.419 4.318 30 1 JIEF 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CC1=C(C)[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)COC1=O 2356495155 HFMBAYBZPWMHIG-IWBFOBATSA-N 456.623 4.462 30 1 JIEF CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(C)(=O)=O)n2Cc1cc(F)ccc1F 84618818 FDIDEGCCQVIUTR-UHFFFAOYSA-N 485.512 4.150 30 1 JIEF CC[C@@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)/C=C/C=C/C=C/C(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21 85643405 KSIWZCYBCSQXTA-VHZBQWTKSA-N 485.665 4.204 30 1 JIEF CO[C@@H]1C=CC(CN2C(=O)[C@H]3[C@@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@H]2CC(F)F)=CC1 96940513 WIFAGVMMQKGLJD-DDTKIYCKSA-N 453.533 4.077 30 1 JIEF O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c21 101847308 XNRNAVTUUGISQH-VCKBHWIVSA-N 476.957 4.132 30 1 JIEF in-vivo Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)NCC1CCNCC1 143586360 KXYHQEBHEZDGRU-UHFFFAOYSA-N 477.584 4.089 30 1 JIEF COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1 169311367 KSERMQYRUJVJJE-BODNZJIQSA-N 485.540 4.115 30 1 JIEF O=C1/C(=C/c2ccc3ccccc3c2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 195409851 COXHSSWZQBEBOP-UCHIJCIUSA-N 479.576 4.372 30 1 JIEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@H](OC)c2ccccc2)C1=O 201267729 UQCFTWDHYVWKAF-MFOFTFHWSA-N 497.639 4.320 30 1 JIEF C[S@@](=O)c1cc(C#N)ccc1[C@@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 224574322 WLUFQYHVPFLSCV-MQFAKOPTSA-N 459.449 4.202 30 1 JIEF C=C([C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)C 257431787 HAOQPQZVDMAOKT-PPHNERGBSA-N 476.698 4.116 30 1 JIEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(I)ccc1C(=O)O 587895192 MEOWEXLBPZGVLR-UHFFFAOYSA-N 488.108 4.007 30 1 JIEF CC1(C)OB(c2ccc([C@]3(c4cccc(F)c4)NCCc4nc5ccccn5c43)cc2)OC1(C)C 962992071 WSYOREZULWQRRQ-MUUNZHRXSA-N 469.369 4.210 30 1 JIEF C#CCNC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C 1857775219 UVHPTIHVNPHEKS-UHFFFAOYSA-N 468.542 4.214 30 1 JIEF FC1(F)CCC(N=c2nc(-c3ccnc(C(F)(F)F)n3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)CC1 1857775361 VFDBHGHEXPAMBP-UHFFFAOYSA-N 493.431 4.171 30 1 JIEF N#Cc1ccc2cc1Oc1cccc(c1)[C@H](c1ccccc1)N1CC[C@H](NCc3cncn3C2)C1=O 26483748 UEBNHTSMTQUOQB-XCZPVHLTSA-N 475.552 4.389 30 1 JIEF N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(c3cc(F)cc(F)c3)C2=O)cc1 27873269 FQELRMKFQZFXCH-HHHXNRCGSA-N 483.522 4.329 30 1 JIEF NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C(F)(F)F)c1 95555632 LADSAFWLFOMHNF-UHFFFAOYSA-N 486.416 4.158 30 1 JIEF CCCOC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 253665366 NHJHWKCCFLFAMF-PBEMPEJPSA-N 476.585 4.248 30 1 JIEF COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1 299858461 RYPUXQUIINZHBC-UHFFFAOYSA-N 469.549 4.094 30 1 JIEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3OC)c(C#N)c2c1 587620377 BTMOMTLEBRMEAS-UHFFFAOYSA-N 478.486 4.433 30 1 JIEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3occc3C)c(C#N)c2c1 587621292 SBQJIZWMWLACQP-UHFFFAOYSA-N 452.448 4.326 30 1 JIEF CC(C)(C)OC(=O)N[C@H](C(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882712 KWUZESLZBGAHMA-NRFANRHFSA-N 491.371 4.354 30 1 JIEF CCCCCCOC(=O)[C@]12O[C@]1(CC=C(C)CCC1=C[C](N)NC=C1)C(=O)c1ccccc1C2=O 2356831715 ZQDSVAXOWVMDPU-IZLXSDGUSA-N 477.581 4.305 30 1 JIEF COc1ccc([C@@H]2C/C(=N\CCCN(C)C)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc1 27086328 POBHLZXRLGRVKF-GQKAQOFESA-N 453.970 4.372 30 1 JIEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3O)oc12 33832198 XEDWPQREESERDN-ZDUSSCGKSA-N 456.491 4.274 30 1 JIEF biogenic CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 39182547 XTNDAJHNHQCFRB-AUZHTAODSA-N 450.660 4.016 30 1 JIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@H](NS(C)(=O)=O)[C@H](C)C2)ccc2[nH]ccc12 45351360 DEUHHHBUOZFXCN-YJXCYHBTSA-N 492.649 4.150 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1 82230886 NMBRQKGRWJWQEW-MWBJKUFSSA-N 471.550 4.117 30 1 JIEF CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cn1 96907039 QZKRMZPHCBVZCQ-UHFFFAOYSA-N 460.506 4.273 30 1 JIEF COC(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1 143579537 YNLKQIOLKASQMG-XMMPIXPASA-N 499.498 4.310 30 1 JIEF C=C1C([C@@H](C)[C@@H]2OC(=O)C(C)=C[C@@H]2O)=CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=C[C@@]3(O)C[C@@H]12)C=CC(=O)OC4(C)C 238740183 NJHQJHDTYYVRFQ-XSJJJNEFSA-N 494.628 4.343 30 1 JIEF O=C(C[C@@]1(C(F)(F)C(F)(F)F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccco1 962961477 RYPCWLOGEHNFBK-QLJPJBMISA-N 473.728 4.476 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1C[C@H](O)C(C)(C)[C@@H](CC(=O)OC)[C@]21C 2356466047 QFRUZVNPYYYLAN-MTEQZIGUSA-N 472.578 4.354 30 1 JIEF CC[C@H](C)C(=O)C1=C2OC(C)(C)[C@H](O)C[C@@]2(CC=C(C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O 2356493489 UXKZHMQGYBFVID-OJQLMSSBSA-N 460.611 4.388 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 34264795 QPLUDFDGIREYAS-YDYFGYSESA-N 452.591 4.158 30 1 JIEF N#Cc1cccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64539944 YTDOMMMKOKIYBM-JOCHJYFZSA-N 485.613 4.228 30 1 JIEF N#Cc1cc(F)ccc1-c1noc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CCO)n1 103252268 KCLCEHHQUKPSSS-UHFFFAOYSA-N 469.476 4.419 30 1 JIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(C#N)c(=O)n(Cc3ccccc3)c1)(c1cc(F)ccc1O)O2 587384879 KLCSAFCIDVMEEO-LJAQVGFWSA-N 495.510 4.413 30 1 JIEF Cc1c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1[N+](=O)[O-] 587876802 NYZVFCMPBZBUAX-UHFFFAOYSA-N 471.138 4.265 30 1 JIEF CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880316 WSFRSRUVYCQNAQ-OAQYLSRUSA-N 491.371 4.354 30 1 JIEF CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3c(Br)cccc32)/Nc2ccccc2/1 1772615944 GNLAABBVRGFQSR-RIEBGXCZSA-N 455.356 4.301 30 1 JIEF CC(/C=C(\O)c1ccccc1)=N\N=C1\c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O 1772621361 FRQOZOAAXGKNAV-QXRYEQKLSA-N 451.442 4.420 30 1 JIEF CO[C@H](C=C(C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO)CC(C)C 2356432782 MTDFUGPBWWWCPF-LBGFUSKISA-N 462.671 4.446 30 1 JIEF [CH2]SN[C@]1(C)CC[C@H]([C@]2(C)CC[C@H](C(C)(C)N[S+]=C)O2)[C@@H]2[C@H](NS[CH2-])[C@@](C)(O)CC[C@H]21 2356810295 DABFKXZQLTYVOK-LUSCWYDSSA-N 488.809 4.095 30 1 JIEF C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C\c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1 73316788 QVZFZRUFDHPYPT-NPRQZUPMSA-N 471.473 4.142 30 1 JIEF CCC#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82081033 CFMWPRNYQGVFCD-JOCHJYFZSA-N 478.570 4.125 30 1 JIEF Cc1ccc(CNc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(C#N)cc3)n2)o1 82158620 LTCJAASKEZWKEV-UHFFFAOYSA-N 467.485 4.188 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1 82231167 GJCFTRSLTOPXHQ-YXVMOUGDSA-N 457.523 4.109 30 1 JIEF Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(C)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1 148536504 KVLCLPVYVJIJBX-GOSISDBHSA-N 461.591 4.104 30 1 JIEF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(C#N)cc2)[C@]12C(=O)Nc1ccc(F)cc12 221605472 ZKRFKSBOXQLHKK-FXSPECFOSA-N 457.461 4.012 30 1 JIEF N#Cc1ccc(OCC2CN(c3ccc(-c4cccc5nc(NC(=O)C6CC6)nn45)cc3)C2)cc1 299821463 JIIRCKKPTYSKOP-UHFFFAOYSA-N 464.529 4.132 30 1 JIEF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)cs2)cc1 587014823 ZSKIXLPFLNPSCV-UHFFFAOYSA-N 458.507 4.158 30 1 JIEF CC(C)(C)OC(=O)N1CC([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587343358 KGDIRHZMGHNLMO-PXDATVDWSA-N 452.482 4.410 30 1 JIEF CC(=O)Nc1cc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587892719 LMFJCDBLXAKHKI-UHFFFAOYSA-N 458.267 4.263 30 1 JIEF COc1ccc(NN=C(C(C)=O)[C@@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963194849 ROTUKPOQAGXJSM-NQIIRXRSSA-N 483.874 4.239 30 1 JIEF C=CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772590372 IGBOHNVDMUMCLI-SFGWALBWSA-N 457.521 4.179 30 1 JIEF CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@@]3(OC(=O)C=Cc3ccccc3)C1=O)C2(C)C 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30 1 JIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587087920 YUJJCQAJAYAAIF-UHFFFAOYSA-N 486.069 4.316 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2356535677 HBFRBCZKKTVLPR-RNBUODGNSA-N 454.607 4.381 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3ccc4cc[nH]c4c3)C(=O)C[C@@H]1C)C2=O 2356683601 ANWUZHIXKPGCPW-VDBVYFBLSA-N 480.904 4.326 30 1 JIEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4cccnc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356758988 XOPOJMZFSZNXLT-KSSIWTPESA-N 454.640 4.037 30 1 JIEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5sc(C(N)=O)cc5c4)CC3)c2c1 13582560 MVZZXNPQYQCSTB-UHFFFAOYSA-N 457.603 4.498 30 1 JIEF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C#N)cc3)c3ccccc32)CC1 36188201 MIHSUOYBDPMDLX-UHFFFAOYSA-N 470.964 4.334 30 1 JIEF CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(C(F)(F)F)cc3)nn2)O1 40933043 XKZGHTDGGPDKSL-FTIBCMOBSA-N 462.516 4.356 30 1 JIEF COc1ccc2cc([C@@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)NCCC#N)ccc2c1 82192186 ONJBVPXHTDXEQF-JAMKYWPSSA-N 485.584 4.168 30 1 JIEF CC(C)CCOc1cc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br 586928961 NHRQJOGESAVFIV-UHFFFAOYSA-N 491.411 4.443 30 1 JIEF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587221538 VZUBUFBOKQOSNC-IBGZPJMESA-N 459.506 4.396 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 587884886 UGUYXPLNQTUQSM-UHFFFAOYSA-N 468.292 4.375 30 1 JIEF COC(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@@H]1CC[C@]2(C)[C@H](c3ccoc3)C[C@H](O)[C@]23O[C@@]13C 2356767404 AHVOKUVRBBGECB-TZSTVLLVSA-N 456.579 4.423 30 1 JIEF CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)CN(C)[C@@]21C(=O)N(C)c2ccccc21 40914827 KASBSYWVGAMOHV-XVAJCURXSA-N 477.608 4.172 30 1 JIEF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CCC2 40952171 GEWALNYMQCWWGO-DEOSSOPVSA-N 467.447 4.328 30 1 JIEF CCCCCCCCNc1nc(=O)c2c(nc(Br)n2Cc2ccc(OC)cc2)c(=O)[nH]1 43491335 QPWQAFDOXIQIAQ-UHFFFAOYSA-N 490.402 4.072 30 1 JIEF O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4cccc5ccccc45)CC3)cc2)CCOCC1 49034575 XZDDXHHQKBWEQB-UHFFFAOYSA-N 494.613 4.052 30 1 JIEF Cc1ccc(C(=O)Nc2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)cc1 49803488 CMNCNSZFLFEPPX-UHFFFAOYSA-O 493.587 4.146 30 1 JIEF C=CCN(CC=C)c1nc(NCc2cc(OC)cc(OC)c2)nc(Oc2ccc(OC)cc2)n1 82067076 QJAPUCAYMDMTPV-UHFFFAOYSA-N 463.538 4.480 30 1 JIEF N#CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 82197410 ZBSQWKNHMDOBCJ-AOYPEHQESA-N 498.583 4.136 30 1 JIEF Cn1ncnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N 95583310 KRGDAFPICUVWSR-UHFFFAOYSA-N 490.929 4.196 30 1 JIEF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OCC#N 169695043 RJDSCJGURDCQFI-FGZHOGPDSA-N 457.486 4.132 30 1 JIEF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2)cc1 586944160 MWERWNNHQVPSMW-UHFFFAOYSA-N 464.934 4.436 30 1 JIEF CCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433658 STVKLQOERBPSQI-GOHWNWGWSA-N 457.567 4.144 30 1 JIEF Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@H]23)cc[n+]1CC(=O)c1ccc2ccccc2c1 653781565 GDWDEUFQQTXFQB-LOYHVIPDSA-N 479.604 4.086 30 1 JIEF C=C[C@@]1(CC)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962965993 JNDKKBPFKCCBNX-CHGWPVNBSA-N 469.921 4.090 30 1 JIEF C[Si](C)(C)C#Cc1cccc2c1[C@]1(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2 963189009 VJNVKKKEFQWZOW-AVRDEDQJSA-N 492.957 4.382 30 1 JIEF C[C@@]12C#CCCC(=O)O[C@H](C1)[C@@H]1[C@@](C)([C@@H](O)CC[C@]1(C)C1CCCCC1)[C@@]2(O)CCC1=CC(=O)OC1 2356350395 BNVJWRACZUADGY-HJSGPLRFSA-N 498.660 4.464 30 1 JIEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356748795 RVKZNSBJKHFDRN-NJPGLGDCSA-N 482.650 4.124 30 1 JIEF CC[C@@]1(c2cccc(Oc3cc([C@@H](O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13523486 UUNGZSLCFUPOGA-VPUSJEBWSA-N 458.562 4.456 30 1 JIEF CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1 13804295 PVKXFSPDWSVYCT-UHFFFAOYSA-O 452.600 4.174 30 1 JIEF CC(Cl)(Cl)[C@@H](NC(=O)c1cccc(F)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 28866492 LXKJGURDUNZFTF-HNNXBMFYSA-N 477.249 4.028 30 1 JIEF COc1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)cc1 49677957 FEGGPFOHYJRPKB-LCOVQCAFSA-N 466.618 4.159 30 1 JIEF COc1ccc([P@](=O)(OCC2CCCCC2)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 299805894 KMYAHTGTYRRWEK-UDNBHOFDSA-N 458.495 4.043 30 1 JIEF O=C(CCCCCN(C(=O)c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)NO 1772647650 ZJCFLUSNOIDJBF-VWLOTQADSA-N 465.594 4.385 30 1 JIEF CC1=C(C)[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@]23C)COC1=O 2356495158 HFMBAYBZPWMHIG-XUXCVIRSSA-N 456.623 4.462 30 1 JIEF Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCC#N)cc(Cl)c2Cl)C2CC2)cc1=O 72175622 SBUZQQVTBNOWMS-RTWAWAEBSA-N 487.431 4.033 30 1 JIEF N#CCNC(=O)[C@@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)CS(=O)(=O)Cc1ccccc1 82064866 ZFJINADTYVHPAT-QHCPKHFHSA-N 495.000 4.451 30 1 JIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1Oc1nc(N)c(C#N)cc12 587743715 FGOSYARRZFDAHK-SAHAZLINSA-N 451.299 4.369 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1I 587895273 NXDYDIZRPBETQB-UHFFFAOYSA-N 462.089 4.448 30 1 JIEF CN1CC(=O)OB([C@H](C2CCCCC2)[C@H]2NCCc3cccc(-c4ccccc4)c32)OC(=O)C1 962662700 MACWKCYUHDQPEA-SXOMAYOGSA-N 460.383 4.011 30 1 JIEF CC(C)[Si](C#Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c2ncnc1-2)(C(C)C)C(C)C 1772604925 NSXZKHSKHRMARM-UHFFFAOYSA-N 470.675 4.265 30 1 JIEF CCOC(=O)c1c(NC(=O)c2c(NC(=O)CC#N)sc3c2CCC3)sc2c1CCCC2 1857634627 LLNNNHBCAMFZAK-UHFFFAOYSA-N 457.577 4.458 30 1 JIEF FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3CC4(C3)CC(F)(F)C4)[nH]2)C1 1857769564 RHCDZLRZYCRNDX-LLVKDONJSA-N 490.427 4.386 30 1 JIEF CC[C@@H]1C[C@@H]2C[C@@H]3C=CC=CC(=O)NCCC[C@H]4NC(=O)C(=C4O)C(=O)CC=CC=C[C@@H]3[C@H]2[C@@H]1C 2356574196 QIAXWZHRBJBSCT-ZMPVKTJWSA-N 478.633 4.325 30 1 JIEF COC=C(C(=O)OC)C(C)=CC=Cc1ccc2c(c1)OC(C)(C)[C@H](OC[C@H]1OC1(C)C)CO2 2356634394 GQNXUZDKRRAAIW-DHIUTWEWSA-N 458.551 4.462 30 1 JIEF C#CCCCC(=C)CC[C@@H](C)C=CCCC(=O)NCCC(=CC(=O)N1C(=O)C=C[C@@H]1C)OC 2356792775 GTUHUBOUZMSNHS-GOTSBHOMSA-N 454.611 4.449 30 1 JIEF CCC(CC)(CCC#N)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N 13588833 RGQNJIIWPCTVRZ-OAQYLSRUSA-N 451.962 4.249 30 1 JIEF CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1)CCCC 40420186 RQMSFKBGYFBGRS-VHCQPULKSA-N 471.690 4.289 30 1 JIEF O=C1C[C@H]2CC(=O)c3c(O)cccc3[C@@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cc(O)cc(O)c21 59182975 LTJCWOKEBIDYKL-AOAWJKDVSA-N 478.456 4.261 30 1 JIEF biogenic CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 82230958 YPNKGQLCFGFSAZ-BZKCZDKCSA-N 457.523 4.196 30 1 JIEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](c4ccc(O)cc4O)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 84740642 JKEBLHMVLNPGLV-ANBIHOEVSA-N 470.562 4.135 30 1 JIEF C/C(=N\N=C(N)N)c1cccc(NC(=O)c2ccc(Nc3ccnc4ccc(N(C)C)cc34)cc2)c1 96927681 KVSXFYDWJOXCSP-ATZGPIRCSA-N 480.576 4.294 30 1 JIEF CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(C#N)ccc3N2)C(=O)N1Cc1ccc(F)cc1 101294424 KCRCMXPJAAYBTQ-JOCHJYFZSA-N 467.522 4.007 30 1 JIEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O 137000328 MDUJMNGOOWUELB-OEHUVLJNSA-N 452.459 4.292 30 1 JIEF CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 195123700 YWKIVLRJQQROEB-MRYLXNJRSA-N 488.709 4.264 30 1 JIEF CCOC(=O)c1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2c1Cl 587888884 RHHPWFPVMKVFCD-UHFFFAOYSA-N 476.747 4.477 30 1 JIEF COc1cccc(I)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895376 PVHAGARKWFUUBU-UHFFFAOYSA-N 474.125 4.317 30 1 JIEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962719490 ZESCUZWAWRAGQP-WAIKUNEKSA-N 457.596 4.205 30 1 JIEF O=C(CCCCCn1cc(-c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)nn1)NO 1772574806 YBLBBOHIJOJAPV-UHFFFAOYSA-N 469.908 4.490 30 1 JIEF C=CCS[C@@H]1C[C@@H](c2cccc(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857535370 FQCHQCTZENSZHC-BHIFYINESA-N 461.605 4.128 30 1 JIEF C=C(C(=O)OCCCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@H]2C1 1857577601 UYMGBMQCXXRXAW-JEVRKADHSA-N 466.615 4.244 30 1 JIEF CC(=O)O[C@H](C[C@@H]1OC1(C)C)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1 2356338108 NBDCCCXWGUCCCA-RPBOFIJWSA-N 451.563 4.483 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]21C 2356466048 QFRUZVNPYYYLAN-QQKUQXHSSA-N 472.578 4.354 30 1 JIEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@@H](O)C(C)(C)Cl)ccc(O)c4c(=O)c3c2[C@@H]1O 2356595971 ZBWJGCYJNCJUFS-AVBTWRTFSA-N 458.938 4.499 30 1 JIEF CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@H]1C=CC=CC=CC(=O)O 2356605609 MKFMCRKTWMJGHB-SMDNDXKVSA-N 456.579 4.376 30 1 JIEF Cc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 19365757 XBMYZQQBURDSQL-FSJBWODESA-N 465.410 4.376 30 1 JIEF CC(Cl)(Cl)[C@@H](NC(=O)c1cccc(Cl)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1 28866425 ACWCYADVAMCRRE-HNNXBMFYSA-N 460.152 4.177 30 1 JIEF COc1ccc2[nH]cc(CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)C(C)=O)c2c1 82053061 YFDSTCCNUQSJPQ-PYMLPFOBSA-N 480.605 4.095 30 1 JIEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO 95877288 DPVYQVLSTSPGBR-PKTNWEFCSA-N 484.575 4.077 30 1 JIEF CC[C@H](C1=C(O)O[C@H]2CCC[C@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 253642329 VUQNOBWFSJDGRL-HBMCJLEFSA-N 452.532 4.390 30 1 JIEF CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)N[C@H]1CC[C@](O)(c2ccccn2)CC1 1772639789 AYMXJIYSYPKLOI-XJTLEKEGSA-N 495.587 4.068 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@](C)(O)[C@@H]1C[C@@H]3O)[C@@H](C)C(=O)O 2356411611 UPCGWWQEYSWYOT-AGOMRNJHSA-N 486.649 4.483 30 1 JIEF CC1(C)OC[C@@H]([C@@H]2CC=C3[C@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C[C@@H](O)[C@H]1O 2356680538 LMQJUMGIHTWTHY-RHUJVHJVSA-N 486.693 4.444 30 1 JIEF CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccc(O)cc4)[C@@H]2[C@H](C)C(C)=C[C@H]3C=CC[C@@H](C)C1=O 2356721003 QELDQHXYOQUGMR-WMKBUHDASA-N 463.574 4.045 30 1 JIEF O=C1C=Cc2cc3c(c4ccc(O)c1c24)C1(Oc2cccc4cccc(c24)O1)[C@H]1C(=O)C=C[C@@]31O 48998315 FILDGUAQQYKJCM-WUFINQPMSA-N 460.441 4.489 30 1 JIEF biogenic O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1 95877281 DPVYQVLSTSPGBR-HZFUHODCSA-N 484.575 4.077 30 1 JIEF COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1CC[C@@]2(C)[C@H](c3ccoc3)C[C@@H](O)[C@]23O[C@]13C 201559392 AHVOKUVRBBGECB-JACWCHKPSA-N 456.579 4.423 30 1 JIEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1C[C@H]3O)[C@@H](C)C(=O)O 255209587 FNVQVQLJUASNQK-RHADMESASA-N 488.665 4.130 30 1 JIEF CC(=O)O[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@H]3O[C@@]23[C@@]2(CO)CC[C@H](O)C[C@]12O 255214673 HDUDIWVTPSZRBL-PLIUQPHZSA-N 490.681 4.149 30 1 JIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(I)c1 587895061 LAJBSQFOJXMROZ-UHFFFAOYSA-N 474.125 4.317 30 1 JIEF Nc1nc2c(Br)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587898701 LAVSJLMLIYBCDQ-UHFFFAOYSA-N 469.191 4.658 30 1 JIEF CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc([N+](=O)[O-])cc1 1772587953 FXGIQTGYEVOOOM-CATZNBOOSA-N 495.576 4.499 30 1 JIEF Cc1cccc(C(=O)O/N=C(/Cn2cc([N+](=O)[O-])nc2C)c2ccc(Br)cc2)c1 1857646550 FASFBZKWXUVPEN-NKFKGCMQSA-N 457.284 4.432 30 1 JIEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)C(=O)C[C@H]4[C@H](C)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 1857772914 JOFBPEWEUSTSKM-APJKGLRCSA-N 476.698 4.116 30 1 JIEF CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@@H]3[C@H](OC(=O)C=Cc4ccccc4)[C@H](C)C[C@@]3(O)C1=O)C2(C)C 2356345807 BFKWILVOTONIQI-SQLPUWRHSA-N 464.602 4.497 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)O[C@@H]3CC(=O)OC[C@]23[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)C[C@@H]4O[C@]43[C@]21C 2356531148 QIQWSWNQCBSWGL-NGLXDHIUSA-N 484.589 4.389 30 1 JIEF CC=C(C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=CC(=O)C(OC)=C2OC)C[C@@H](C)[C@H]1C)OCO3 2356643938 NACPYYYBTUKNNL-WWKGNHJLSA-N 482.529 4.285 30 1 JIEF CCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H]1CNC(=O)N(C)C1=O 2356797557 OCCMOAIXXTYUIY-JOCHJYFZSA-N 480.694 4.421 30 1 JIEF CCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@H]1CNC(=O)N(C)C1=O 2356797558 OCCMOAIXXTYUIY-QFIPXVFZSA-N 480.694 4.421 30 1 JIEF CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CO1 13815521 DGHDZMDRDHVEDQ-DEOSSOPVSA-N 473.547 4.235 30 1 JIEF CCCC[C@@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 33973095 FYKGXPQHPALQCK-DHIUTWEWSA-N 482.646 4.383 30 1 JIEF N#Cc1ccc(-c2cc3ncn(-c4ccc5nc(CN6CCOCC6)ccc5c4)c(=O)c3s2)cc1 38149745 USYINAXJRSQZMB-UHFFFAOYSA-N 479.565 4.366 30 1 JIEF CCCCCCCOC(=O)CCN1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 38159412 UVXPHFAFCKZUDM-UHFFFAOYSA-N 460.615 4.341 30 1 JIEF Cc1cnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(C#N)cc1C 64527401 NJQQFMIMUJWYJW-UHFFFAOYSA-N 456.550 4.246 30 1 JIEF CO/N=C/c1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(CN)c1 66101095 PAQDNLNFPXANND-OSLARZAXSA-N 454.578 4.477 30 1 JIEF CCC#CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084659 VXFOOQOFKCNDNP-NRFANRHFSA-N 492.553 4.059 30 1 JIEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1 95877285 DPVYQVLSTSPGBR-IARZGTGTSA-N 484.575 4.077 30 1 JIEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H](c4ccoc4)[C@@H](O)[C@H]4O[C@]43[C@]12C 96904450 SGXBWJVOLPTHLP-FDLFLAPWSA-N 468.590 4.421 30 1 JIEF COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2Cc2c[nH]c3ccccc23)cc1 143670513 CKBQQQJJHPRXKW-HSZRJFAPSA-N 467.481 4.128 30 1 JIEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@H]4CO[C@@H](C(C)(C)O)[C@H](O)C4)[C@]3(C)CC[C@H]21 255211551 FYTOXOLSVUAFHW-WYYLBUHWSA-N 486.693 4.444 30 1 JIEF COc1cc2c(cc1OC)[C@@H](c1cc(C#N)cs1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963806453 GZMBTSDESKAIRI-DEOSSOPVSA-N 471.538 4.475 30 1 JIEF N#Cc1ccc(-c2cc(Cl)cn3c([N+](=O)[O-])c(CS(=O)(=O)c4ccccc4)nc23)cc1 1857656302 NINHKHFGSSGNKK-UHFFFAOYSA-N 452.879 4.408 30 1 JIEF C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1)C(F)(F)F 1911582667 MKIWATPNTUGKEL-NSHDSACASA-N 479.821 4.417 30 1 JIEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3cccnc3)[C@@H]1[C@@H]1O[C@]1(C)CC[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C 2356374960 LDSYBWFFZOMEHD-DKZIFKGDSA-N 481.589 4.304 30 1 JIEF CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CO1 13815516 DGHDZMDRDHVEDQ-XMMPIXPASA-N 473.547 4.235 30 1 JIEF CCOC(=O)CCC(=O)N(O)[C@@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 28111232 CVGOKAWWDAOMPM-FQEVSTJZSA-N 475.545 4.157 30 1 JIEF CC(=O)N(O)CCCP(=O)(O[C@@H](C)OC(=O)c1ccccc1)O[C@H](C)OC(=O)c1ccccc1 38852329 QABWYNBQKMQFTH-QIBDOKBXSA-N 493.449 4.247 30 1 JIEF Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(F)cc3F)c3ccccc23)cc1 96938518 BVCFAWDAKFKKOG-UVHMKAGCSA-N 482.512 4.179 30 1 JIEF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)C1 100777765 RJEBVLDZINEMCO-OJRXXONTSA-N 488.709 4.262 30 1 JIEF endogenous,in-man COc1cccc([C@H]2N[C@H](c3cccc(OC)c3)[C@@H]3CCC[C@@H]2C3=N/N=C2/NC(=O)CS2)c1 169298594 DYVSQUKBNIOKTH-JFJDKTSWSA-N 464.591 4.081 30 1 JIEF O=CC(C=O)c1ccc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 587262250 OZMFXYXZUJZXDA-UHFFFAOYSA-N 456.174 4.401 30 1 JIEF C=CC[C@@H]1N(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3 587908363 ZWIZNUICKFMAAT-MMDWANJOSA-N 475.928 4.064 30 1 JIEF COC1=C(OC)[C@]23C(=C/C1=N\OC(=O)C1CC1)C[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13 1911573345 RSYAZCJFTBGGBN-INHZUFBRSA-N 483.561 4.306 30 1 JIEF CO[C@H]1[C@@H](O)c2c3c(c(O)c(C(=O)C=Cc4ccc(O)cc4)c2OC1(C)C)C=CC(C)(C)O3 2356540923 LJHGFVOYNHBEEI-URXFXBBRSA-N 452.503 4.398 30 1 JIEF N#CCNC(=O)C1(N[C@H](c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1 28525739 BWTADDUGYRQSQU-XMMPIXPASA-N 499.581 4.299 30 1 JIEF COc1cc(OC)cc(-c2nn(-c3ccc([N+](=O)[O-])cc3C#N)c(=S)n2C[C@@H]2CCCO2)c1 45201018 LYZMFVBKRSYHJD-KRWDZBQOSA-N 467.507 4.046 30 1 JIEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(CC)CC)CCCO4)c1 103270789 MBQKDIKQYFKUTK-XYOKQWHBSA-N 455.562 4.368 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](C#N)CN(C(=O)OC(C)(C)C)C21CC1 587770569 DACGFFLSTXJGMR-YLGBZRSBSA-N 450.352 4.241 30 1 JIEF CN1CCC(Cc2ccc(/C=C/C(=O)/C=C/c3ccc(CN4CCN(C)CC4)c(O)c3)cc2O)CC1 1857555063 QWGQYSSBGMVSOI-NXZHAISVSA-N 489.660 4.025 30 1 JIEF O=C(CCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc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c1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 10450386 FCSMTOMUTXJZTE-SSDOTTSWSA-N 495.747 4.371 30 1 JIEF O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 26164527 CGQVBYLCRCVBQQ-UHFFFAOYSA-N 476.661 4.018 30 1 JIEF COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1 28896811 SUSFJVCPEPRLCX-UHFFFAOYSA-N 469.522 4.251 30 1 JIEF CN1C(=O)/C(=N\NC(=S)Nc2ccc(Br)cc2)c2cc(OC(F)(F)F)ccc21 40916997 JRTIGBSUCDVYTP-UCQKPKSFSA-N 473.274 4.015 30 1 JIEF CCC[C@]1([C@H](NC(=O)OCc2ccccc2)C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21 49067319 BVGROYCACSFBDQ-BVAGGSTKSA-N 461.518 4.296 30 1 JIEF COc1ccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)cs3)[nH]c(=O)c2C#N)cc1 59456785 JPKLHRNQSFLZDZ-UHFFFAOYSA-N 475.555 4.171 30 1 JIEF CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1O/N=C(/C)N 113479285 OJYNJVCZGNCNIH-BWAHOGKJSA-N 457.522 4.473 30 1 JIEF C/C=C/C=C/C(O)=C1\C[C@](C)(O)[C@]2(O)O[C@]3(C)C(O)=C(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@@H]3[C@]2(C)C1=O 255211754 GCICTZOEXJFTCE-PVBQTEGQSA-N 498.572 4.114 30 1 JIEF C=C(C)CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772598858 JRLQNSDRGVOIAX-QFBILLFUSA-N 478.515 4.103 30 1 JIEF N#Cc1cc(F)ccc1-c1nnc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CCO)o1 1857649769 SSQTYJYIRHSAEL-UHFFFAOYSA-N 469.476 4.419 30 1 JIEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H]3CCCc4ccccc43)C(=O)[C@]12C 2356437872 LQNOZTDSJMIUBQ-KWMCUTETSA-N 473.525 4.236 30 1 JIEF C=CC(C)(C)c1ccc2c(c1)[C@]1(C)C[C@@H]3C(=O)N4[C@@H]5Nc6ccccc6[C@@]5(C)C[C@@H]4C(=O)N3[C@H]1N2C 2356681381 RZPNKKNLQFDQDB-UBMMUODLSA-N 482.628 4.109 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC=C3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356793988 KVOUREBSNXETJF-XLUXOEGYSA-N 452.591 4.348 30 1 JIEF C=C(COC(C)=O)[C@@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@H](C)CC)[C@H]2C 14781950 DNSSJKQHFCIVIW-MFGTWBFSSA-N 456.579 4.409 30 1 JIEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1C 38734977 BRGCWZJREJZRAZ-RJCFZKRGSA-N 465.509 4.139 30 1 JIEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 586959051 NTYHOJANWNDZDD-UHFFFAOYSA-N 494.569 4.041 30 1 JIEF COC(=O)c1sc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587897127 VKJUQVMPAMPIQJ-UHFFFAOYSA-N 477.163 4.020 30 1 JIEF Cc1ccc(F)c(NC(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(C)=O)c3)c2)c1 1772656264 NYWWQVWITWVVAU-UHFFFAOYSA-N 464.522 4.441 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3ccncc3)CC2)[nH]c2c1CCC2 1857606029 OFRPOQBLTULHQG-UHFFFAOYSA-N 454.578 4.140 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cc(OC)ccc1OC)=CCC[C@@]1(C)O[C@@H]21 1857609395 HXHKKECUYIFLKW-PCUWFXAFSA-N 454.519 4.016 30 1 JIEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc(OC)cc1 1911574754 XQQRPNWMJUTBDF-RPMQKJQXSA-N 488.580 4.342 30 1 JIEF COc1ccccc1CCN/C(N)=N/c1nc(-c2cc(-c3ccccc3)c(CNC(C)=O)o2)cs1 26731247 SLIVRFXRSGOTHR-UHFFFAOYSA-N 489.601 4.493 30 1 JIEF COc1ccc(-n2nc(C#C[C@H](C)N(O)C(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)cc1 28100092 BRTBFGMBOCIGLD-SFHVURJKSA-N 480.952 4.085 30 1 JIEF COCC/N=C1/N=C(CC(=O)/C=C/c2ccc(O)c(OC)c2)C[C@@H](c2ccc(O)c(OC)c2)S1 95872489 VCJJLBNFTNBRCA-PXNNUKGNSA-N 484.574 4.409 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H]2O[C@H]42)C1 119244446 ZTEVDTFJUUJBLP-PFXSSUMDSA-N 454.607 4.381 30 1 JIEF in-man C=CCOc1cccc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 169689017 IYZKJDOLAQHVSV-GOTSBHOMSA-N 456.454 4.450 30 1 JIEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnn3c2OCCC3)c1 1857545969 TXODBDFYRVKZCU-UHFFFAOYSA-N 479.487 4.116 30 1 JIEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(F)cc(F)c3Cl)c(F)c2)s[nH]c1=O 34802657 JZLYGUQUKNIYJK-QMMMGPOBSA-N 472.876 4.129 30 1 JIEF Nc1c(Br)cnc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888820 BIMNWTHACSFOEH-UHFFFAOYSA-N 491.998 4.206 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(S)n(Cc3ccco3)c(=O)c2c1 587895899 HXKXDYWZWJOARI-UHFFFAOYSA-N 498.391 4.344 30 1 JIEF 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C#CCn1c(=O)c(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc2cc(OC)ccc21 473082933 LWPINGDANBBLJG-UNEPQDSSSA-N 457.482 4.095 30 1 JIEF Cc1cc2c(cc1Cl)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@@H](C=O)C(=O)O2 587693233 DCJNRXFKUFKLAK-YOKVUHJFSA-N 452.707 4.062 30 1 JIEF Cc1ccc([C@@]2(CC#N)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1[N+](=O)[O-] 962928288 XHOXFEJJHOJJRE-WIOPSUGQSA-N 459.458 4.157 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNc3cccc4c3ccn4C)C(=O)C[C@@H]1C)C2=O 2356505670 LGBQBOOFJXERSW-WHDAMIPWSA-N 494.931 4.337 30 1 JIEF CC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O 8035662 VUZVOPBXGXQFAY-QQCMELMISA-N 475.582 4.075 30 1 JIEF CC1CCN(S(=O)(=O)c2ccc3[nH]cc(/C(O)=N/[C@@H]4CCC[C@@H](C)[C@@H]4C)c(=O)c3c2)CC1 20753994 FGWYGIUMJIIPKC-LLGFUMIMSA-N 459.612 4.078 30 1 JIEF CC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O 34149035 PWCATWAWHLLHOU-QRLWEBIHSA-N 475.582 4.075 30 1 JIEF 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CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@@H](CCCNC(=O)CC=C[C@H]4[C@H]3C=C[C@@H]21)NC5=O 2356716235 HIPSNFOZALDAFW-AKPGOURPSA-N 478.633 4.015 30 1 JIEF CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1cccs1 4641153 YLONCNDOFMSZHY-UWSIMGETSA-N 495.597 4.471 30 1 JIEF CC(C)(C)C(=O)ON1N=N[C@H]2[C@@H]3CC(OCc4ccccc4)(OCc4ccccc4)[C@@H](O3)[C@@H]21 17210248 YLKOPWNKCSOKQU-KJJMTIBFSA-N 451.523 4.212 30 1 JIEF C[N+]1(CC(=O)c2ccsc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1 34802196 RCWPNVPTHVJCPA-WNEYBHKTSA-O 482.576 4.397 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]n1 95582757 YCZARZITGYLKMZ-UHFFFAOYSA-N 458.912 4.046 30 1 JIEF COc1ccc(OC)c(C(=O)/C=C/c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC)c1 98085351 JWHVWZIUUQZEGG-CMDGGOBGSA-N 453.535 4.345 30 1 JIEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)c(Cl)c2)cn(Cc2ccc(F)cc2F)c1=O 103002691 IPQLNCYWYJJQRY-NKVSQWTQSA-N 477.822 4.267 30 1 JIEF COc1cc2c3c(c1)O[C@@](c1ccc(OCC=O)cc1)(c1cncc(Br)c1)[C@@H](C2)C3=O 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C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3C(=O)C(=O)[C@@]21C)[C@H](C)C(=O)O 169684320 RHNSGPNFZXBVDW-HZWIESERSA-N 486.649 4.482 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C#N)c(=O)n(C3CC3)c2)(c2ccccc2O)N1 587769981 BYKSADZVMAYPMY-PWECECGKSA-N 494.364 4.488 30 1 JIEF C#CCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1Br 962631578 LFOXIKYBKGJWPB-AEFFLSMTSA-N 470.241 4.048 30 1 JIEF O=C(CCCCOc1ccccc1N1C(=O)CS[C@H]1c1cccc(Br)c1)NO 1857620923 CJVCMQCNTYWLDS-FQEVSTJZSA-N 465.369 4.282 30 1 JIEF CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccs1 104014164 ZIZWDXQXFZGPEW-MOBKVPTQSA-N 464.591 4.006 30 3 JIEF CN(c1ccccc1)[C@@H]1c2ccccc2N/C(=N\CCCNCCCCNCCCN)C1(C)C 13678612 PEOHNOWDCJWHSD-AREMUKBSSA-N 464.702 4.413 30 1 JIEF COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2cc(Cl)ccc2F)C(C)(C)C)cc1OC 40424292 OEYSVHWSNHCUBZ-NRFANRHFSA-N 475.952 4.066 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1 82231130 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CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CCC5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356732210 GHPNNGXAFJHTRF-LHDXNQTOSA-N 454.607 4.428 30 1 JIEF COc1c(C)cc(O)cc1C=C[C@](C)(O)CC(=O)C=C(C)CCC[C@]1(C)O[C@@H](C(C)(C)O)CC1=O 2356789390 DGAUESRZFYWSGH-KGPYPHOUSA-N 488.621 4.437 30 1 JIEF Cc1cc(O)cc(O)c1C(=O)c1c(O)cccc1CC1=CC(=O)C(=Cc2[nH]c(C)c(C)c2C)C(=O)O1 2356791007 GHJMLPKBVWFBEX-UHFFFAOYSA-N 487.508 4.232 30 1 JIEF CC(C)/N=C(\N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)NC(C)C)cc3)n2)cc1 1663229 CKTYJKABMQWMSK-UHFFFAOYSA-N 485.592 4.023 30 1 JIEF CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2-c2ccccc2)c1O 28604010 IYZWLQHDOCJREA-UHFFFAOYSA-N 469.954 4.324 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)O[C@H](O)[C@H]4O[C@]43[C@]12C 49881532 WVWLZJICFMEPEX-ZAFRXEMCSA-N 488.621 4.368 30 1 JIEF CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)C1 86027551 RJEBVLDZINEMCO-SPNHSCGESA-N 488.709 4.262 30 1 JIEF in-man CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118934035 AGFIFEHXVGJKHW-SOMXGXJRSA-N 462.558 4.160 30 1 JIEF CCCCCCCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 146204149 MYDZKMTWJTVRKY-FMTGGWRCSA-N 476.695 4.081 30 1 JIEF N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCOC2)C3=O)CC1 169327904 YXYVAXSTQKQAAS-QFIPXVFZSA-N 466.585 4.427 30 1 JIEF CC[C@](C)(O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223694436 VJFNGKYYXWJZIE-LVXARBLLSA-N 457.603 4.248 30 1 JIEF C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@@H]3C(C(=O)/C=C/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@@]2(O)[C@@](C)(O)C1 238735571 GNQXCUKIDAXALD-NALBIBEOSA-N 498.572 4.114 30 1 JIEF CC(C)(C)c1ccc(Oc2ccc(S(=O)(=O)[C@@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1 299867012 XGAABSVAAOEGKA-SANMLTNESA-N 486.634 4.348 30 1 JIEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CC(=O)O)cc1OCC 587878170 PSUHIPADOBMJGW-UHFFFAOYSA-N 464.345 4.128 30 1 JIEF CCCCNS(=O)(=O)c1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897178 UCWNABXMTZLCCF-UHFFFAOYSA-N 467.418 4.091 30 1 JIEF CCn1cc(-c2nc(/N=C/c3ccc(F)cc3)n[nH]2)c(=O)c2cc(Br)c(C)nc21 1857566469 YMPMEEJJVMOJBC-NUGSKGIGSA-N 455.291 4.162 30 1 JIEF CCCCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(=N)N 2356787592 BNADJDRUXPUHRQ-HXUWFJFHSA-N 462.683 4.360 30 1 JIEF CCCCCCCCCCCC[C@@H]1NC(=N)N[C@]2(CCCO2)[C@H]1C(=O)OCCCCCNC(=N)N 2356792280 JNRRQULIXZGHAI-VRUMLPLGSA-N 494.725 4.113 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H](CC(=O)O)[C@@]21C 14421788 OQLGEBFKDSZURT-WOQNHRMDSA-N 456.535 4.474 30 1 JIEF biogenic C[C@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(F)cc(F)c3Cl)c(F)c2)s[nH]c1=O 34802658 JZLYGUQUKNIYJK-MRVPVSSYSA-N 472.876 4.129 30 1 JIEF COC(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1 143579351 YNLKQIOLKASQMG-DEOSSOPVSA-N 499.498 4.310 30 1 JIEF COc1cc(OC)cc(N(CC#Cc2cnccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219371296 KYUCAVCNFWUMDG-UHFFFAOYSA-N 477.528 4.027 30 1 JIEF CCOC(=O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881337 ULFSGSUWWLJYKC-CSKARUKUSA-N 461.301 4.188 30 1 JIEF O=C(/C=C/c1ccc(OCc2nc(C3CCN(Cc4ccccc4Cl)CC3)no2)cc1)NO 1857566872 HWVFTJFQSCMZGE-JXMROGBWSA-N 468.941 4.200 30 1 JIEF N=c1ncc(/C=C/c2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)c[nH]1 1857583237 RKQXCLCQPXJOQM-XELDAMHRSA-N 453.321 4.252 30 1 JIEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356479983 KWHYLSHTQBSBAP-OYUWMTPXSA-N 499.659 4.277 30 1 JIEF CC[C@H](C)C=C(C)C=CC(=O)C=C(O)C1=C2C3=COC(C[C@H](C)O)=CC3=CC(=O)[C@@]2(C)OC1=O 2356692641 FWTGCDREDHTRMA-KDGKORCUSA-N 466.530 4.236 30 1 JIEF C=CCN(C)C(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841050 RPQNHWCQZLZUIV-NWVKHJTRSA-N 454.636 4.260 30 1 JIEF biogenic CCCCO/C(O)=N/S(=O)(=O)c1sc(CCOC)cc1-c1ccc(Cn2ccnc2)cc1 3948035 LBMNAFHGVMWZLF-UHFFFAOYSA-N 477.608 4.268 30 1 JIEF COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CO1 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BGFIONADBDERJX-IAGOWNOFSA-N 465.514 4.342 30 1 JIEF O=C1Nc2ccc(Br)cc2/C1=C1/Nc2cc(Br)ccc2/C1=N\OC[C@H]1CO1 1772642745 IZNSPEGTPNMMJO-WPECVUCXSA-N 491.139 4.120 30 1 JIEF CCOC(=O)Nc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2 1857747945 BZADFGNCENHYEH-SFHVURJKSA-N 474.464 4.204 30 1 JIEF CC1=C(O)C(=O)C[C@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@@]23OC(=O)[C@@]4(CC[C@H](C)[C@H](C)[C@H]42)CC[C@@]13C 2356404024 ASUKXDSEQAPOAD-IBZCPKANSA-N 484.633 4.346 30 1 JIEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@H](c4ccoc4)C[C@@H]4O[C@@]43[C@]12C 2356465946 MDSOLYLVXRNZBK-FWZBLTBUSA-N 468.590 4.421 30 1 JIEF CC[C@H](C)C(=O)C1=C(O)[C@](C)(CC=C(C)C)C(=O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@](C)(O)C2)C1=O 2356559569 KSRRLFUYYFYAAH-KIRNHTATSA-N 460.611 4.237 30 1 JIEF CCCCCC=CC[C@]1(O)C=C(Cl)C(=O)C1=C[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O 2356766054 HMDYASDJIREJJW-HWBMXIPRSA-N 499.000 4.083 30 1 JIEF CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc(C)cc2)cc1 28712453 NGLVDVGMDXIGOG-KOEQRZSOSA-N 466.680 4.122 30 1 JIEF CC(C)(C)c1ccc(S(=O)(=O)C[C@@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1 35259859 NIKCECRMXIBLNH-OAQYLSRUSA-N 468.497 4.038 30 1 JIEF O=S(=O)(/N=C(\O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)c1cccs1 45334600 ZCNIWSYEZSZTOD-NRFANRHFSA-N 498.607 4.367 30 1 JIEF CC(C)=CC[C@@]12OC[C@@H]3[C@@H](COCCc4ccccc4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O 95585982 XTQBIQOZQZIJJW-PPEWBSKWSA-N 486.564 4.462 30 1 JIEF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCC#N 169695044 RJDSCJGURDCQFI-VXKWHMMOSA-N 457.486 4.132 30 1 JIEF CC(C)(C#N)Oc1ccccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220215044 OWDMTUZSEICNMF-UHFFFAOYSA-N 456.549 4.155 30 1 JIEF COCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587878760 SQKMBSUWDTVOKR-UHFFFAOYSA-N 471.178 4.492 30 1 JIEF CC(C)C(=CCO)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356594690 FSNCUZMMSAYMRZ-MDSVXVMRSA-N 474.682 4.038 30 1 JIEF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCC#N 4152803 VIDZKRQDRUGGSY-UYAOXDASSA-N 460.303 4.109 30 1 JIEF CN1C/C(=C\c2cccc(F)c2)C(=O)[C@]2(C1)[C@@H](c1cccc(F)c1)CN(C)[C@@]21C(=O)Nc2ccccc21 40391772 JFNDVKPPXZMKLX-MAQDMLFTSA-N 499.561 4.426 30 1 JIEF CCOc1ccc(CCNc2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)cc1OC 82159560 YSJFAKPMTIUMPK-UHFFFAOYSA-N 471.561 4.313 30 1 JIEF O=C(N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C#CC2CC2)cc1)c1cccc(F)c1 95793580 MXQMTPHRVUPHOE-VFHRMQJUSA-N 477.576 4.016 30 1 JIEF CCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580983 UKYVADJWIAHVCZ-UHORWHLBSA-N 481.545 4.275 30 1 JIEF C/C(N[C@H](CO)Cc1ccc(O)cc1)=C1\C(=O)CC(C)(C)C[C@]12NCCc1c2sc(C)c1C 963027867 QNTSXVMFRNYNJG-PRCFDVLKSA-N 468.663 4.268 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3[C@@H]3CO[C@H](O)C3)[C@]12C 2356389266 OLDRWPRIFGFBQV-JJLWIZGGSA-N 470.606 4.012 30 1 JIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H](C(=O)C[C@@H](C)O)[C@@H]3C2=CO1 2356589375 GZKZGQBQFWIDTD-DKOWWZQFSA-N 460.954 4.297 30 1 JIEF O=C1C=C(C=Cc2ccc(O)cc2)[C@H]2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)[C@@H]2c1cc(O)cc(O)c1 2356632798 SVSWTEAHRCVGAR-GWMMUDDPSA-N 454.478 4.414 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3cccc4[nH]ccc34)C[C@@H]1C)C2=O 2356765455 SMNZBYCVTVKALY-CANCMXDXSA-N 466.921 4.435 30 1 JIEF Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(C#N)cc2)nc1-c1ccccc1 36216174 SIDLOQOIPXBKEU-UIOOFZCWSA-N 461.569 4.453 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3C3=C[C@H](O)OC3=O)[C@@]21C 299843832 NIASTLFJLAWIRP-GGQDUNTLSA-N 468.590 4.280 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(O)c(Br)n1 587889812 BRJBBXMXPHJVFH-UHFFFAOYSA-N 492.982 4.329 30 1 JIEF N#Cc1cccc(C[C@]2(c3cccc(I)c3)NCCc3c(C(=O)O)cccc32)c1 963136092 XWOLCGIFVDFGPU-XMMPIXPASA-N 494.332 4.493 30 1 JIEF 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CC[C@@H]1C#CC[C@H]([C@@H](O)CCc2ccc(O)c(OCCCC3=CCNC(N)=C3)c2)[C@@H](O)CCCC1 2356866378 WOVLFWRAMBIRBX-PZYJALBSSA-N 482.665 4.145 30 1 JIEF CC[C@@H](C)[C@@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 98084952 OGXZPPQKOPSYNJ-SXSPYAJSSA-N 482.646 4.239 30 1 JIEF CC(C)C[C@@H](C=O)NC(=O)[C@@H](NCS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C 101407779 SPMDIJHITWCGEV-JJJYQRMDSA-N 472.611 4.177 30 1 JIEF C/C(=C\c1coc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 101615483 WFXWKMLJLRBVHH-PVYNADRNSA-N 491.625 4.009 30 1 JIEF CCOC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccc(F)cc12 169327933 RKYRHXVIZWODFL-PPJWLVRDSA-N 457.461 4.217 30 1 JIEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]12C 195464006 QFRUZVNPYYYLAN-HDRSVQBTSA-N 472.578 4.354 30 1 JIEF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586936938 OIVLIIJATDQDRG-OAHLLOKOSA-N 454.499 4.226 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ncc(I)cc12 587895765 VJTIGCQOLAWXPW-UHFFFAOYSA-N 484.124 4.185 30 1 JIEF CCN(CC)C(=O)[C@]1(c2cccn2-c2ccccc2C#N)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962704982 FBGJQVXORVAJBW-LVXARBLLSA-N 494.517 4.107 30 1 JIEF CCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CCO)cc2C(F)(F)F)CC1 1772608139 MDNJDINYGFVFHJ-UHFFFAOYSA-N 487.526 4.482 30 1 JIEF CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 1857599392 QYCGSVUGPNGYQQ-GQZPPLQUSA-N 460.482 4.419 30 1 JIEF COc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3C#N)[C@@H](CCc3ccccc3)C2)cc1 1857613939 TVCBCYVHPYPREJ-VWLOTQADSA-N 453.542 4.053 30 1 JIEF O=C(Nc1ccc2nc[nH]c2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 1857645289 VVLARNCSWDAIEH-UHFFFAOYSA-N 456.889 4.434 30 1 JIEF CCCCCCC=CCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN 2356285072 MAFRHGZTIOAXEL-HXUWFJFHSA-N 451.541 4.240 30 1 JIEF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1 29570500 DHMHJSLNCAYKRH-IDJKFEJTSA-N 488.606 4.455 30 1 JIEF O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1CN1CCCCC1 45357929 KGIFCCDXPXCPKK-LEWJYISDSA-N 482.382 4.328 30 1 JIEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2 72122761 ADWWYRLDGKOSBI-IBGZPJMESA-N 459.380 4.186 30 1 JIEF COc1cc([C@@H]2C#CCc3cc(O)c(OC)cc3CC[C@H](OC(C)=O)C[C@@H](OC(C)=O)C2)ccc1O 85595526 SLSANEHOKXFASE-YGOYIFOWSA-N 496.556 4.035 30 1 JIEF biogenic,in-vitro CC1(C)CC(Oc2cc(F)c(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)cc2C#N)CC(C)(C)N1 169711966 JFNYQAQBEVVXEF-UHFFFAOYSA-N 489.559 4.013 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(C#N)cc3F)CC2)n1 299852763 XFMJDLUIULTMRO-UHFFFAOYSA-N 499.550 4.283 30 1 JIEF CCN(CC)C(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587882974 QEGXGVHGNKWGKQ-UHFFFAOYSA-N 462.333 4.094 30 1 JIEF C=CC(=O)Nc1cc(Oc2ccccc2OCCn2ccc(O)nc2=O)c(C)c2cc(C#N)ccc12 1857583879 FFULUQDOKSUESE-UHFFFAOYSA-N 482.496 4.278 30 1 JIEF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccc(C#N)cn5)CC4)cc3n2)cc1Cl 1857608511 FVRUBTFEDSQTKH-UHFFFAOYSA-N 474.952 4.265 30 1 JIEF CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]21C 2356538190 UYJXITOMVPCXHI-AYSPNSKASA-N 460.567 4.186 30 1 JIEF Cc1ccc(S(=O)(=O)NN=C2C[C@H]3c4ccccc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 2356731059 XMLLZWNUUCKRSG-QFIPXVFZSA-N 463.603 4.276 30 1 JIEF CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCOCC2)C[C@@]2(C(=O)OC)CCCCC=C12 95570525 WPCMVIMWFBJDJU-RLWLMLJZSA-N 462.631 4.062 30 3 JIEF CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 103994369 VCRYHCPJVJOFPM-WVUMGFIVSA-N 470.525 4.426 30 3 JIEF CCC#CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084686 HZLRJWVGXBWMDA-LJQANCHMSA-N 454.573 4.392 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1 82231203 YSYWNUWVTFQUCU-AXQGDOEKSA-N 469.534 4.340 30 1 JIEF CCCC[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 98084949 FYKGXPQHPALQCK-PKTZIBPZSA-N 482.646 4.383 30 1 JIEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2CN(CC4CC4)[C@H](C)CO2)[C@]13C(=O)O 101179788 FINKDULRVZHQGY-YWLSRYQKSA-N 485.665 4.384 30 1 JIEF CNC(=O)/C(=N/OC)c1ccccc1COc1c(C)c(-c2ccc(OCC(F)(F)F)cc2)nn1C 103222573 MTGZZDXZRBRPQE-MWAVMZGNSA-N 490.482 4.012 30 1 JIEF CN1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cnc(C#N)nc5)cc34)cn2)CC1 203987167 OCPIPNPULRAZBD-UHFFFAOYSA-N 490.571 4.047 30 1 JIEF COc1ccc(NN=C(C(C)=O)[C@@]2(C)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963194851 ROTUKPOQAGXJSM-RXVVDRJESA-N 483.874 4.239 30 1 JIEF O=C(O)[C@H](CC(=O)C1(S)CCN(C(=O)c2ccccc2)CC1)Cc1ccc(Br)cc1 1772597030 ZJXCUGXJZPWMAX-SFHVURJKSA-N 490.419 4.256 30 1 JIEF COc1ccccc1C(=O)O/N=C(/Cn1cc([N+](=O)[O-])nc1C)c1ccc(Br)cc1 1857639414 KFEGUXXRCSIRHJ-QJOMJCCJSA-N 473.283 4.132 30 1 JIEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@H](C)[C@H]2[C@H]1O 2356453631 FAURBWKEJUPDDS-ZRLMWGLASA-N 473.683 4.299 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)O[C@@H]3CC(=O)OC[C@]23[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)C[C@@H]4O[C@]43[C@@]21C 2356531150 QIQWSWNQCBSWGL-PZORGFAYSA-N 484.589 4.389 30 1 JIEF CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 103740477 FZBBVBKQRLMBFY-SGVOGNPHSA-N 463.530 4.009 30 3 JIEF Cc1cc(Nc2s[nH]c(=O)c2/C(N)=N/[C@H](C)CO)ccc1Oc1cc(F)ccc1Cl 34802691 QTOFQNRPGVRDSV-LLVKDONJSA-N 450.923 4.159 30 1 JIEF CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 40165357 DSOWUEHXZJUNID-WHXUGTBJSA-N 451.541 4.240 30 1 JIEF endogenous,in-man CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C#N)cc1 72115034 XNKSSPKHWHKJKQ-QHCPKHFHSA-N 485.613 4.320 30 1 JIEF CCCCCC[C@H](C)C(=O)C1=C2C3=COC(C4=C(C)C[C@H](O)CC4=O)=CC3=CC(=O)[C@]2(C)OC1=O 85908163 LFNOEQKIIMCRRH-YIQPMRTKSA-N 480.557 4.122 30 1 JIEF CCCOc1cc(NC)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878308 XBZYAKWALNUXJK-UHFFFAOYSA-N 450.322 4.443 30 1 JIEF COc1cc2c(cc1OC)CN(CC1CCN(Cc3cc(Cl)cc(/C=N/O)c3O)CC1)CC2 1772599914 WTVUEIWJRGDCGL-UVHMKAGCSA-N 474.001 4.141 30 1 JIEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C(=O)NCC#N 1772611811 FIMMGUUXADWRJM-JOCHJYFZSA-N 495.461 4.307 30 1 JIEF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCC#N 4152808 VIDZKRQDRUGGSY-ICSRJNTNSA-N 460.303 4.109 30 1 JIEF CC(=O)O[C@H]1/C(=C/C[C@@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 29400582 GPUKAAJCYHLBCC-WRMIGRMOSA-N 478.582 4.055 30 1 JIEF CC(C)[C@H]1CN(c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)C(=O)N1 95583233 ZJMQOGZKNDOAIG-LJQANCHMSA-N 483.575 4.162 30 1 JIEF CO/N=C1/C2=C(CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C2)SC[C@@H]1C 100104631 NSTYZQOTOWSVCW-YBXBIZIZSA-N 457.527 4.023 30 1 JIEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2CN(CC4CC4)[C@H](C)CO2)[C@]13C(=O)O 101179793 FINKDULRVZHQGY-TZWKBBBTSA-N 485.665 4.384 30 1 JIEF C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CN3CC[C@H]2C3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 138600463 NTUNMSFRXURUAF-CCEBAABPSA-N 489.722 4.330 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)(C[C@@]14C(=O)O[C@H]1C[C@H](C)[C@@H]5CC(=O)C(C)=C5C[C@@H]14)[C@H]23 523041464 DUQLAIJYPAJNTP-UXOJRRKESA-N 492.612 4.075 30 1 JIEF biogenic Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881147 HCXWEAHNEMZMHH-UHFFFAOYSA-N 456.329 4.205 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)cc1I 587895137 LHLVWVJIPWLJAT-UHFFFAOYSA-N 460.098 4.014 30 1 JIEF N#CC[C@@]1(c2cccc(OCC(F)(F)F)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962989540 GHOWFKUHNOMKMJ-KXBFYZLASA-N 460.786 4.315 30 1 JIEF CC(=C[C@@H]1C[C@H](C)C(=O)O1)[C@@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 2356323661 DBCOZDMIVDWFEY-WFSFXLLVSA-N 496.644 4.340 30 1 JIEF Cn1cncc1[C@@H](OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587351 AECLAEDYDCKFJG-VWLOTQADSA-N 469.932 4.489 30 1 JIEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)Oc2ccccc2)c2ccccc2)CC1 13833230 YONUECDHHHYHOU-FTJBHMTQSA-N 483.572 4.019 30 1 JIEF C#Cc1cccc(C2=[C]C(=O)N(C)[C@@H]3C=CC([C@@](O)(c4ccc(Cl)cc4)c4cncn4C)=C[C@@H]23)c1 103591673 GCORLCFJTIFAJD-HFASVGIHSA-N 480.975 4.130 30 1 JIEF investigational CC1(C)CCN(C(=O)c2ccncc2/N=C(\O)c2nc(C3CC3)ccc2Nc2cncnc2)C1 150166365 CJNMAKGNCJTHCJ-UHFFFAOYSA-N 457.538 4.396 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc3ccccc23)CC1 205023057 UEGBPUGZEWDUFM-UHFFFAOYSA-N 469.524 4.322 30 1 JIEF COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCC(=O)NO 653707391 CNJDCQYYENQNIR-UHFFFAOYSA-N 461.316 4.199 30 1 JIEF C[C@H](C(=O)C(F)(F)F)[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695495 IBFJDBCDLWXMRA-LARMWNDWSA-N 463.349 4.455 30 1 JIEF CCCCC(=O)O[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C/CC[C@@H](O)CC1=C(C)C(=O)[C@@](C)(O)O1 1857752223 JIOBJQVDMQELKP-ZGNORKMVSA-N 478.626 4.277 30 1 JIEF CC[C@@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O 2356472334 TURMFSNDIZERMD-DYRKJOCBSA-N 459.583 4.227 30 1 JIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Br)cc1 82230851 YGZQGQPDRZTDQI-PLEPIPPMSA-N 462.340 4.466 30 1 JIEF O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccc(Br)cc2)C(=O)c2ccccc21 169333489 OHPAOVUZWWPJQZ-UHFFFAOYSA-N 484.327 4.097 30 1 JIEF CO[C@@H](c1cn(CC#Cc2cn([C@@H]3CCCS3)c(=O)nc2N)c(C2CCCCC2)n1)C(F)(F)F 207093315 AIBSUDMSTOGQME-OALUTQOASA-N 495.571 4.397 30 1 JIEF C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H]3O)[C@@H]2C1 238763812 RPALPNRLRJMEEL-OVFIBLLQSA-N 450.616 4.289 30 1 JIEF CCOC(=O)c1nn(C(=O)c2ccccc2OCc2ccccc2Cl)c(OCC)c1C#N 587874898 JNTHEUNVHAZPMR-UHFFFAOYSA-N 453.882 4.251 30 1 JIEF C=CCOc1cc2oc(=O)c(C(=O)O)cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886160 JUEDBWBGYSZPGN-UHFFFAOYSA-N 486.307 4.073 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1cnn2S(=O)(=O)c1ccccc1 587897228 VCPKVQTWRINAQR-UHFFFAOYSA-N 498.391 4.291 30 1 JIEF CC(=O)C1=C(CNc2ccc(C3=NN[C@@H](c4ccc(O)cc4)C3)cc2)N(C)C(=O)N[C@H]1c1ccccc1 653737362 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4.479 30 1 JIEF CC(=O)O[C@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2C=C(C)[C@@]2(C)C(O)=C(C)C(=O)[C@@]32C(=O)O)C1(C)C 254134207 WHEUASZRONOMDR-OPQRMKJOSA-N 472.578 4.408 30 1 JIEF C#CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587680585 HZBFGCABWFXBBQ-GIPWTMENSA-N 478.159 4.108 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1nc(=N[C@H]2CCN(Cc3cccc(C(N)=O)c3)C2)[nH]c2ccsc12 1857565345 FIGKEOWBLDWSPU-NRFANRHFSA-N 498.612 4.179 30 1 JIEF C=C(COC(C)=O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC(C)=C[C@H](C)CC)[C@@H]2C 2356455021 DNSSJKQHFCIVIW-CSSTYFFESA-N 456.579 4.409 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 38514493 PQCMITGKFWXOBO-GOXWLBPLSA-N 454.607 4.382 30 1 JIEF C=C1CCC(=O)C(C)(C)C/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]1O 238774465 WCUGXWHXIOTFKT-ZUDASOMRSA-N 496.600 4.382 30 1 JIEF CCCCC(=O)O[C@]1(C(=O)OC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 253703051 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488.462 4.450 30 1 JIEF O=C(NCC#Cc1ccc2nccc(NC3CC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O 96176222 DPEPTHVUTIJZJU-UHFFFAOYSA-N 484.506 4.079 30 1 JIEF CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO 169630310 WVMGNTLVBBZPKS-FCHUYYIVSA-N 498.594 4.249 30 1 JIEF CCCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 253637205 FJEZEWXRDXUEJD-YRCUSKNGSA-N 452.591 4.485 30 1 JIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1cccc(F)c1 621441610 CAELZMQXWUUHNO-APZWQEBISA-N 459.514 4.247 30 1 JIEF CC(C)(C)OC(=O)NCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 653913919 SUPGJNBRCMFEQT-FQEVSTJZSA-N 481.505 4.032 30 1 JIEF COCCNC1=C(Cl)C(=O)c2ccccc2[C@]12c1cccc(F)c1CCN2[C@@H]1CCSC1 962719205 SNPMDVYWLGLQJH-PUAOIOHZSA-N 473.013 4.316 30 1 JIEF O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccc(Br)cc2/C1=N\OC[C@H]1CO1 1772573629 BROMQOYSZVDGPI-WPECVUCXSA-N 491.139 4.120 30 1 JIEF CC=CC=CC(O)=C1C[C@](C)(O)[C@]2(O)O[C@]3(C)C(O)=C(C)C(=O)C(=C(O)C=CC=CC)[C@H]3[C@@]2(C)C1=O 2356613274 GCICTZOEXJFTCE-COCCXFIDSA-N 498.572 4.114 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=Nc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2356730181 MYEIVFFUHBZPEL-PRPQPYBXSA-N 479.617 4.102 30 1 JIEF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356805050 ZNZIZALIUCWDDC-OGZYYCPBSA-N 490.725 4.004 30 1 JIEF CCCCCCOC(=O)[C@@]12O[C@@]1(CC=C(C)CCC1=C[C](N)NC=C1)C(=O)c1ccccc1C2=O 2356831718 ZQDSVAXOWVMDPU-WUFINQPMSA-N 477.581 4.305 30 1 JIEF CC(=O)N1c2ccc(N/C=C3\C=C(Br)C=C(Br)C3=O)cc2C[C@@H]1C 103792487 OWRRMXMXMHCOEO-YWEFTTLKSA-N 452.146 4.420 30 3 JIEF COc1cccc(CCC(=O)Nc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)c1 14956130 PVHDBDPHGXZNBI-UHFFFAOYSA-N 480.912 4.234 30 1 JIEF C[C@@H]1C[C@@H](N(C(=O)CCC(=O)ON)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 49110943 MOEYRVBZDCNRBW-NTKDMRAZSA-N 457.530 4.397 30 1 JIEF COc1cccc(OC)c1CNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc(F)cc2)n1 82139723 XKXYQAMRQLJTAH-UHFFFAOYSA-N 488.523 4.182 30 1 JIEF CCn1cc([C@]2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O 95574043 VAUWUKVZPXCDOH-NDEPHWFRSA-N 463.516 4.260 30 1 JIEF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccn4)cc3)[C@H]2C1 95874382 YGALYQKBVGZKSX-JCYYIGJDSA-N 484.575 4.077 30 1 JIEF COc1ccc(CC(=O)N[C@@H](N/C(=N\C#N)Nc2cccc3ccccc23)C(C)(C)C)cc1OC 169303890 JDAOXUVHEBTCNB-VWLOTQADSA-N 473.577 4.427 30 1 JIEF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C#N)cc1 587621625 XMRSKNZJQGKIII-UHFFFAOYSA-N 478.486 4.433 30 1 JIEF CC(C)(C)OC(=O)n1nc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc21 587877207 YHSUHGNYBLSIIC-UHFFFAOYSA-N 473.360 4.426 30 1 JIEF C=C1C2=CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(C)[C@H](CC(=O)OC)C(C)(C)C(=O)C[C@H]1O 2356552582 VQAKTWWEFFMNHX-ZCHBCXTISA-N 470.562 4.322 30 1 JIEF CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@]3(OC(=O)C=Cc3ccccc3)C1=O)C2(C)C 2356645325 LZNNPFFCMZVLLZ-XAJBGQCHSA-N 464.602 4.497 30 1 JIEF O=S(=O)(/N=C(\O)Nc1ccc(C(F)(F)F)cc1)c1ccc(OCCN2CCCCC2)cc1 84634395 KAXHDAWOICTJEV-UHFFFAOYSA-N 471.501 4.285 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccn[nH]1 95585878 HWZRSTGNKARGTN-UHFFFAOYSA-N 458.912 4.046 30 1 JIEF Cc1ccc(NC(=O)O[C@@H]2CCOC2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 143526823 PQHYVPXNCAESEK-OAQYLSRUSA-N 451.498 4.305 30 1 JIEF CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@@]4(O)C[C@@H]1C(C)(C)O[C@]3(CC=C(C)C)C4=O)C2=O 238762149 NMIJDVLYYHJBBQ-ONUFWSPISA-N 480.557 4.084 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OCc3ccccc3)C[C@H]2C#N)N1 587761576 QAWLPNSQLYMZOW-UZSYQUHHSA-N 458.331 4.110 30 1 JIEF Cc1ccc(Cn2cc(C=O)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2=O)cc1 587890739 CBEHBRREMONEDE-UHFFFAOYSA-N 467.352 4.035 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2nsnc12 587898292 FLPMYFVCTAQYJG-UHFFFAOYSA-N 455.164 4.471 30 1 JIEF COc1ccc([C@@]2(c3ccc(C#N)cc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962643064 RYVZSKCWRBJBMJ-HYBUGGRVSA-N 468.431 4.356 30 1 JIEF C=CC[C@@]1(CNC(=O)OCC)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963016926 MWYOSQFXFPAQDE-HFZDXXHNSA-N 495.963 4.491 30 1 JIEF Cc1cc([C@@]2(C3CC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)ccc1B1OC(C)(C)C(C)(C)O1 963227049 MDDMLBKTTZKXSC-ABYGYWHVSA-N 484.405 4.095 30 1 JIEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H](C(=O)c1cc(C)c(O)c(C)c1O)[C@@H]2C=CC 2356342836 HKXDEFUWXMTUSX-QLAPVQSGSA-N 480.557 4.189 30 1 JIEF CC(C)(O)[C@H]1OC[C@@H]([C@@H]2CC=C3[C@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C[C@H]1O 2356444708 FYTOXOLSVUAFHW-BMPNURCZSA-N 486.693 4.444 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 3978282 IYGKIJUHLXBVCF-IGLDRAQGSA-N 484.589 4.353 30 3 JIEF in-vitro N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1 13685116 OSEWYJWQLIPRDD-LXRCUPKFSA-N 482.987 4.372 30 1 JIEF COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)N3CCN(C4CCCCC4)C[C@@H]3C)cc2)cc1 22924565 ZZGCDZZIMASOAY-FNZWTVRRSA-N 467.635 4.431 30 1 JIEF N#Cc1c(-c2cccc(CN3CCNCC3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1 53246934 RNSWPFQMJJQNOW-UHFFFAOYSA-N 497.530 4.382 30 1 JIEF N#CCCN(CCC#N)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(F)cc1 82214931 JTJVDCMJEPQQFL-UHFFFAOYSA-N 460.488 4.346 30 1 JIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104072417 BMYIUTFGPMENEN-KWLPWJRRSA-N 459.539 4.346 30 1 JIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC(=O)C[C@H](C(=O)NCCCN=[N+]=[N-])C2 963191163 GRGLHGXYGTTXLZ-NZJKTDFXSA-N 456.550 4.191 30 1 JIEF C[C@H](CO)NC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772644575 LUKFZJPMSRELFU-JLCFBVMHSA-N 498.461 4.268 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1C[C@@H]3O)[C@@H](C)C(=O)O 2356739501 FNVQVQLJUASNQK-OUMUZFQBSA-N 488.665 4.130 30 1 JIEF N#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)c1 2356872070 YOKYRNKHGJZNGE-XDZVQPMWSA-N 471.513 4.224 30 1 JIEF CC(C)c1ccc([C@H]2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 103915782 SURFAFDRTIOVJV-MYXKAAJQSA-N 466.553 4.093 30 3 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 13783813 IYGKIJUHLXBVCF-XACNXYOFSA-N 484.589 4.353 30 1 JIEF C=CCN1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C1=O 36375489 DIMVIFQMLHVDAS-POURPWNDSA-N 482.580 4.476 30 1 JIEF C[C@H](O)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 45387596 LPNFSDSLOPBCHK-KSSFIOAISA-N 451.876 4.219 30 1 JIEF CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)ON2C(=O)CCC2=O)cc1 71317938 BJUQJNAMXOMECU-UHFFFAOYSA-N 490.605 4.369 30 1 JIEF C=C(C)[C@H](O)CCOc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)cc1OC 238747126 OKXRLXUNJVHLEO-JTRNISLESA-N 454.519 4.205 30 1 JIEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)o3)c(C#N)c2c1 587620847 HQRWPCNKCGIIAA-UHFFFAOYSA-N 452.448 4.326 30 1 JIEF CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2F)[nH]o1 1857571061 MWEIHZAZUPOYJT-UHFFFAOYSA-N 462.489 4.085 30 1 JIEF COc1cc(OC)c(-c2cn3ccc(N4CCN(Cc5ccc(C#N)nc5)CC4)cc3n2)cc1Cl 1857588973 PFDWXXAMJMZONI-UHFFFAOYSA-N 488.979 4.261 30 1 JIEF CNCc1cc(O)cc2c1[C@H]1C=C[C@H]2C#C[C@@H]2[C@](N)(CCO)[C@H]3CC[C@@]2(OC3(C)C)[C@H]2CCC[C@H]1C2 2356571934 JTWWCQUCYJULHQ-CHCQFHKHSA-N 490.688 4.326 30 1 JIEF CCS(=O)(=O)/N=C(\O)c1c(-c2ccc[nH]c2=O)c2cc(C)ccc2n1Cc1cc(F)ccc1F 84596194 WAOIRKRSVLTZCM-UHFFFAOYSA-N 485.512 4.286 30 1 JIEF COc1ccc(/C=C/C(=O)NO)cc1OCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 169337130 SICGDGWRQFZNGZ-HWKANZROSA-N 478.345 4.269 30 1 JIEF Nc1nn(C(=O)c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587880167 SPCOTCNWEXLHKQ-UHFFFAOYSA-N 477.351 4.324 30 1 JIEF CCN(CC)S(=O)(=O)c1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894893 ABWWJVAZHJFWEF-UHFFFAOYSA-N 467.418 4.043 30 1 JIEF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1C#N 963060145 COAFAZPOIGBEGT-AWRGLXIESA-N 479.508 4.265 30 1 JIEF CNC(=O)c1ccccc1N/C=C1\C(=O)c2ccccc2[C@@]12NCCc1cnc3c(OC)cccc3c12 963066040 LGPUDSGEPDDEEH-WPIIXXKQSA-N 490.563 4.185 30 1 JIEF C[C@H](CC=CC(C)(C)O)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 2356411988 DVOUDKIIPQFUNX-CEJHIJLVSA-N 488.709 4.426 30 1 JIEF CC1=C(CO)C[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O 2356638461 DPPTUZOQOMJXDK-WQSBEVPLSA-N 454.607 4.142 30 1 JIEF N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3cc(F)cc(F)c3)C2=O)cc1 13589501 FQELRMKFQZFXCH-MHZLTWQESA-N 483.522 4.329 30 1 JIEF O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1c(s/c(=C/c3ccc4ccncc4c3)c1=O)=N2 15973954 KYHGCSAOGYGZOO-LYRGBEMXSA-N 471.969 4.170 30 1 JIEF CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 26159008 VSWMKFWTWGIJGV-GOTSBHOMSA-N 482.646 4.239 30 1 JIEF N#CC[N@+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 253856518 ZVKKBJJVVACKPK-UBOZLPQGSA-O 467.593 4.147 30 1 JIEF Cc1cc(S(=O)(=O)N2CCCCC2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895632 FEQCHMBNXMVGES-UHFFFAOYSA-N 479.429 4.187 30 1 JIEF CS(=O)(=O)NCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12 1772579929 WOAYMRGZWJSLMX-UHFFFAOYSA-N 473.480 4.006 30 1 JIEF CCc1ccc(/N=C2\S[C@H](Cc3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1 1772635892 FMSSTDMQBGTWMW-FCSFWHPOSA-N 461.547 4.285 30 1 JIEF Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C(N)=O)C(=O)[C@H](C)[C@H]2CC3)ccn1 1911575197 ITYUECZHKMAVFV-GDRILBJZSA-N 456.521 4.104 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@@H]6O[C@@]67CC=CC(=O)[C@]57C)[C@@H]3CC[C@@H]24)C1 2356730504 MPKGUEFNXPRBLR-QPIPJCFWSA-N 466.574 4.069 30 1 JIEF COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C1CCCCC1 13816855 PSCNSSZAKIBMJY-IINUCZPTSA-N 499.567 4.242 30 3 JIEF COc1ccc(C#N)c2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(C)n(CCN3CCOCC3)c12 26488333 XEEMIDRNHFLGEX-IYKJZBSOSA-N 478.637 4.107 30 1 JIEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](c4ccc(O)c(OC)c4)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 84740201 RVBHWWMMZPCDGL-MZKIRREVSA-N 484.589 4.438 30 1 JIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CC[C@@H](c4ccncc4)C3)c2)cc1 169706293 CIBJHZYCHPNCPC-RBTNQOKQSA-N 451.570 4.178 30 1 JIEF COC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN2CCCC2=O)cc1)c1ccccc1 169721334 VSEYQOTWQIVZRE-XLPMDEKGSA-N 467.525 4.452 30 1 JIEF COc1cc(OC)cc(N(CC#Cc2nccc(C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204169082 NEFZONWDMQKLAF-UHFFFAOYSA-N 491.555 4.336 30 1 JIEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611570 GKAKIJSFKGDZEK-RDPSFJRHSA-N 462.483 4.021 30 1 JIEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587843458 IJWIFUHRSAUYCF-WVDJIFEKSA-N 464.360 4.138 30 1 JIEF O=C(C[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21)c1ccc(F)cc1 962624440 CIYXGNRHUYXZLT-SCLBCKFNSA-N 465.321 4.354 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)[C@@H](C#N)C1 962962526 WCTIXJSJCYLQIQ-HJPURHCSSA-N 465.516 4.333 30 1 JIEF N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C4(CC4)CNC5=O)c3)cc2)CCOCC1 1857592185 UIKOWGAFPXIYBM-UHFFFAOYSA-N 450.542 4.345 30 1 JIEF CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 104006810 CYTHJYXFWQQXBU-WVUMGFIVSA-N 470.525 4.426 30 3 JIEF COc1cc(O)c2c(c1)C(=O)C(C)=C(c1c(OC)cc3cc4cc(C)oc(=O)c4c(O)c3c1O)C2=O 14885089 RFIOLARZPJBSIL-UHFFFAOYSA-N 488.448 4.241 30 1 JIEF biogenic N#CCCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 28367212 WZEDDKJNNKYZOE-JEAZQIPLSA-N 499.147 4.025 30 1 JIEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2nccs2)c1 28764152 XWPKYRCUPQXEHS-VQHVLOKHSA-N 475.680 4.270 30 1 JIEF CC(=O)OC[C@@H]1O[C@@H](CCO/N=C\[C@H](C)[C@@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O 195499499 PWCATWAWHLLHOU-WSFOQKMMSA-N 475.582 4.075 30 1 JIEF Cn1cc(-c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3ncns3)cc21 205423116 DTCIPHMJDPIDLP-UHFFFAOYSA-N 463.466 4.388 30 1 JIEF C[S@@](=O)c1cc(C#N)ccc1[C@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 224574227 WLUFQYHVPFLSCV-QTYPKTMWSA-N 459.449 4.202 30 1 JIEF CCOC(=O)c1nn(C(=O)c2ccc(COc3c(C)cccc3Cl)o2)c(OCC)c1C#N 587875332 DCOGUTWROZTVIV-UHFFFAOYSA-N 457.870 4.153 30 1 JIEF COc1c([N+](=O)[O-])cc(Cl)c([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877213 YMSZCRCXBHFZHM-UHFFFAOYSA-N 472.668 4.182 30 1 JIEF C=C(C)Cc1c(C)nc(SC[C@@]2(C(C)(C)C)N[C@H](C(=O)O)Cc3cc(F)ccc32)nc1O 962926569 XIYMDNZPLDJIOB-YADARESESA-N 459.587 4.381 30 1 JIEF CC1(C)OB(C[C@]2(c3ccccc3[N+](=O)[O-])N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)OC1(C)C 963223737 HKVULNRBZBHSQA-QFQXNSOFSA-N 489.337 4.078 30 1 JIEF COC(=O)C=CC=CC=CC=CC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@H]1OC 2356588277 NWHKXUNHXNCFFG-UPDCILMESA-N 472.578 4.004 30 1 JIEF Cc1ccc(-c2c(C#N)c(-c3ccccc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccc(C)cc2)cc1 1650963 BAKUCNVIGSNBGL-UHFFFAOYSA-N 480.549 4.475 30 1 JIEF COc1ccc(Oc2nc(NC[C@H]3CCCO3)nc(N(CCC#N)Cc3ccccc3)n2)cc1 82066442 BVLDTEKBDVYXLU-JOCHJYFZSA-N 460.538 4.184 30 1 JIEF CCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(/C=C/C(=O)O)cc1OC 587877527 OMSBIVZGTCITRR-RMKNXTFCSA-N 462.329 4.209 30 1 JIEF COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2OC)cc1 587918865 ASXYNYIBWKLXPS-UHFFFAOYSA-N 471.918 4.256 30 1 JIEF N#Cc1cccc(OC(=O)N2CCN(c3nc(C4=NO[C@H](c5ccccc5)C4)cs3)CC2)c1 653847504 JHMJDWDCRXDUPO-QFIPXVFZSA-N 459.531 4.201 30 1 JIEF COc1ccc2c(c1OC)[C@@]1(C(NC(=O)c3ccccc3)=CC(=O)c3ccccc31)N(C)[C@H](C)C2 962631195 JJWHAALFERUFMA-LDLUVENISA-N 468.553 4.334 30 1 JIEF C[C@@]1([C@@H](C#N)c2nc3ccccc3[nH]2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc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c1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 103994377 VCRYHCPJVJOFPM-BPPIFWRYSA-N 470.525 4.426 30 3 JIEF COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCC#N)cc1OC 4207008 IEIRUCDZOVOZGK-UYAOXDASSA-N 492.757 4.241 30 1 JIEF N[C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2cccc3ccccc23)c(C(=O)c2ccccc2)c1 13863780 OIPHUNISSZOMOG-DEOSSOPVSA-N 483.593 4.448 30 1 JIEF N#Cc1c(-c2cccc(NC(=O)CN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1 49808657 SCMGRNOOGGLMKP-UHFFFAOYSA-N 469.526 4.204 30 1 JIEF COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3)c1 95661614 HYLFHJBDEFALBI-DURWQBQJSA-N 456.517 4.224 30 1 JIEF COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)c1 95663191 RRYDNCUDRONZKO-GDKKVTFASA-N 456.517 4.224 30 1 JIEF C[C@@H]1[C@@H](OS(=O)(=O)c2ccc3[nH]c(=S)sc3c2)C[C@@H]2[C@]3([C@H](C)C(=O)O)CC[C@@]2(C)[C@@H]1[C@@H]3O 100735760 YRQPHMVBIFSQKD-VLBYVEPHSA-N 497.660 4.187 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(Br)nn1 587890537 LKAMZFQNQACOKP-UHFFFAOYSA-N 477.971 4.019 30 1 JIEF Cn1nc(Br)c2cc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587895868 KSQDFLZSQHSFRF-UHFFFAOYSA-N 469.141 4.492 30 1 JIEF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12CCc1c(C#N)cccc12 963067506 QFGYNFNIMWCRKC-UXWDXCIHSA-N 487.556 4.227 30 1 JIEF CCc1nn2c(/C=N/N=C3\SCC(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1 1857559221 FDBFZOSGCPLHFP-CERULCEASA-N 462.560 4.196 30 1 JIEF CC1=C[C@@H]2C[C@H]3C[C@@H]4CC(=O)C=CC=C[C@H]([C@H](C)O)OCCC=CC(=O)O[C@]2(CC1)[C@@]4(C)[C@]31CO1 2356582998 FIEWYRUUMFMNTA-XLFDQNEPSA-N 482.617 4.237 30 1 JIEF C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C 100067468 QFRUZVNPYYYLAN-UOICJKMOSA-N 472.578 4.354 30 3 JIEF in-vitro COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)[C@@H]1C(=O)C[C@@H]2C1=CC(=O)CC2(C)C 87722623 MSVFFFYQYLMJTG-LSWJPFSZSA-N 455.551 4.003 30 1 JIEF CC[C@H](C)CCCCCCC(=O)/C=C(\O)C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@]2(C)OC1=O 102157926 IMUFLFQHFRXGIF-NFQRBPRQSA-N 458.551 4.170 30 1 JIEF CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882713 KWUZESLZBGAHMA-OAQYLSRUSA-N 491.371 4.354 30 1 JIEF Cc1cccc2c1[C@]1(C=CC(=O)c3nc(C(F)(F)F)[nH]c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841192 JGCUNULSJCLKAT-FATZIPQQSA-N 491.466 4.370 30 1 JIEF O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1ccccc1F 1857610959 YMKFTVZMKQJEQU-KVOOEGMKSA-N 452.482 4.100 30 1 JIEF CCCNC1=C(c2ccccc2)C(=O)[C@H]2C(/C=C/S(=O)(=O)c3ccccc3)=CC=C[C@@H]2C1=O 1911570968 ABCSVZOBUYRZEQ-UJRRBIKXSA-N 459.567 4.265 30 1 JIEF CO[C@@H]1C(=NO)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 2356625582 QQUAZSGADPYWIJ-GRMVFTJISA-N 480.480 4.236 30 1 JIEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@H]2[C@H]1O 2356748796 RVKZNSBJKHFDRN-PCKDXVPISA-N 482.650 4.124 30 1 JIEF C=C[C@]1(C)CC[C@@H]2[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)O1 2356784737 PVMCWSPEXJJLJZ-PKXBFIQXSA-N 464.599 4.368 30 1 JIEF COc1cccc(N2C(=O)NC3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 28704540 UIFGIQVGOAIGMN-UHFFFAOYSA-N 466.541 4.325 30 1 JIEF N#Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2cc(Cl)c(=O)[nH]c2=O)c1 73156487 MPBULEIWOAXAKX-UHFFFAOYSA-N 452.681 4.240 30 1 JIEF COC(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3c(F)cccc23)cc1 169313177 XUZJLEGAXFPMGU-XMMPIXPASA-N 499.498 4.310 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cc(F)cc(F)c2)CC1 204951304 MVYZYTWCVSAYHK-UHFFFAOYSA-N 454.456 4.052 30 1 JIEF N#Cc1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 587171969 BPTVKKMTBSEXFR-MRXNPFEDSA-N 456.525 4.208 30 1 JIEF CCOc1cc(/C=C/C(=O)O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC 587877288 CILUHTUQTOZVNY-RMKNXTFCSA-N 462.329 4.209 30 1 JIEF Cn1cc(-c2ccc3nc(NC(=O)c4ccc(F)c(C#N)c4)cn3n2)c(-c2ccc(F)cc2)n1 1772580929 UXPLVDNYWYAKEM-UHFFFAOYSA-N 455.428 4.199 30 1 JIEF C#Cc1cc(C(=O)NCc2c(C)cc(C)nc2O)c(C)c(N(CC)[C@H]2CC[C@H](N(C)C)CC2)c1 1772613783 UOOZVKJSIIUQQZ-YHBQERECSA-N 462.638 4.323 30 1 JIEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32C(=O)C[C@H]1C 1857597480 ZJFCNRJVXACKKG-YBLAHVGLSA-N 488.577 4.187 30 1 JIEF Cc1cc(-c2nc(O)c3c4c(sc3n2)CN(C)CC4)cc(C)c1OCc1ccc(C(=O)NO)cc1 1857620716 PSQAHWZVVLFQTH-UHFFFAOYSA-N 490.585 4.367 30 1 JIEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3cccnc3)[C@@H]1[C@@H]1O[C@]1(C)CC[C@@H]1[C@H](C=C(C)C2=O)C1(C)C 2356374961 LDSYBWFFZOMEHD-HXRRDMRXSA-N 481.589 4.304 30 1 JIEF CC(=O)C=C1[C@H]2CC(COC(C)=O)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)[C@@H](C)C(C)C)C[C@H](C)[C@@]13OC2=O 2356485300 ANAJONSHIZDQFH-RJKUTCFPSA-N 486.605 4.193 30 1 JIEF CC[C@H](O)[C@H](C)C=CC=C[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@]1(C)C(O)=C1C(=O)CNC1=O 2356567491 WIRHXGKLHQEIEM-ODDUSZSHSA-N 485.665 4.259 30 1 JIEF Cc1cc(NC(=O)CN2CCN(c3ccc(Br)cc3C#N)CC2)ccc1Br 28370634 XODCREZKVJXLKW-UHFFFAOYSA-N 492.215 4.152 30 1 JIEF Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=C(N2)c2ccccc2C1=O 43078770 LRBCZKVFBXFUBX-CQSZACIVSA-N 493.363 4.276 30 1 JIEF Cc1c(C(N)=O)sc2nc(N/N=C/c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12 84670387 UDYFVZDVCBPJHY-OPEKNORGSA-N 496.390 4.122 30 1 JIEF CCOC(=O)COc1ccc(C(=O)/C=C/c2cc(C)c3oc(=O)c(C(=O)OCC)cc3c2)cc1 96924070 LFWAZAJQDRGSBW-IZZDOVSWSA-N 464.470 4.116 30 1 JIEF Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)N[C@H]1CCCOC1 150299121 WGGCUMLBQFNSCL-QFIPXVFZSA-N 464.541 4.268 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)nc(Br)n1 587890101 POAKIIAGMZXKQY-UHFFFAOYSA-N 477.971 4.019 30 1 JIEF CCN(CC)C(=S)SCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356730293 WEZGTTICSWUZNC-PRMVTRLSSA-N 493.735 4.149 30 1 JIEF O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1 73240815 FOJNYQXAAPCEPX-CCEZHUSRSA-N 491.544 4.317 30 1 JIEF Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(C#Cc5cccc(F)c5)cc4[C@H]32)c1 95877514 FHPVXXQBHQMVGN-RNJDCESWSA-N 476.573 4.072 30 1 JIEF COCCOCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC 103227390 QJPFSNRMDRBUGT-UHVVPZLISA-N 456.491 4.146 30 1 JIEF CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]2C1=O 169714819 HEPDTGVXOWKJPR-ACESQOTJSA-N 466.559 4.154 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccccc2F)CC1 220943502 KFTLGLDSITXRFL-UHFFFAOYSA-N 451.481 4.062 30 1 JIEF N#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1 653829325 FPWMCCRNEFWPIF-DLBZAZTESA-N 470.558 4.044 30 1 JIEF N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(F)cc34)cc2)CC1 1857753990 IHPVPRLAGOWASK-UHFFFAOYSA-N 468.532 4.290 30 1 JIEF C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21 12479190 KWQGGYTXDPXQFS-SANMLTNESA-N 474.626 4.455 30 3 JIEF CC1=CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@@H](OC(=O)c3ccoc3)C[C@@H]3C[C@]12OC3(C)C 49803251 CZRPXWCWVJAUKP-OFHXDSJMSA-N 454.475 4.117 30 1 JIEF O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1 95875082 LDONBEMMZOGLST-UPRLRBBYSA-N 484.575 4.077 30 1 JIEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OCC(=O)O 96176493 UMZNHCIUDOXFJR-JOCHJYFZSA-N 476.485 4.320 30 1 JIEF C/C=C(\C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3C2)C1=O 103170183 WVAGHYJGMXPWJS-FDCOXKCVSA-N 470.606 4.404 30 1 JIEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H](C(=O)C[C@H](C)O)[C@H]3C2=CO1 238734413 GZKZGQBQFWIDTD-DQXGRDSISA-N 460.954 4.297 30 1 JIEF COc1ccc2c(c1OC)[C@](CC=O)(C(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963778587 SLQRYAJHAMEKIZ-HHHXNRCGSA-N 462.546 4.283 30 1 JIEF C=C(C)[C@@H]1CC=C(Cn2cc(COc3cccc([C@@H]4NC(=O)NC(C)=C4C(C)=O)c3)nn2)CC1 1857648275 RQMWGEKETHEORU-NLFFAJNJSA-N 461.566 4.377 30 1 JIEF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356470155 PQCMITGKFWXOBO-ODCAPIESSA-N 454.607 4.382 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356527031 TYKFEXUMKYRDSZ-ZLQWOROUSA-N 451.611 4.394 30 1 JIEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)OCc2ccccc2)c2ccccc2)CC1 13833235 GNVBBCNPKCDRQD-RRPNLBNLSA-N 497.599 4.157 30 1 JIEF CSc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)O)cc2)cc1 13862413 UMBHCIONUFCHIP-HSZRJFAPSA-N 451.569 4.249 30 1 JIEF N#Cc1cnc2c(Br)cc(NC[C@@H](O)CO)cc2c1Nc1ccc(F)c(Cl)c1 14977423 GBWAKUBDAHZEBU-CYBMUJFWSA-N 465.710 4.170 30 1 JIEF Cn1cc(-c2ccc(Cl)cc2)c(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)n1 95585685 OYMBDEKJQCRASU-UHFFFAOYSA-N 472.939 4.057 30 1 JIEF COc1ccccc1C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(CCC(F)(F)F)C[C@@H]23)cc1 95875691 QKINXIGIIZMJGG-KYPHJKQUSA-N 472.551 4.272 30 1 JIEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C 95911965 ZOPPHLXXPJZXDP-WEXUNTPQSA-N 466.574 4.389 30 1 JIEF C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)cnc3n2C2CCC2)nc1)C(F)(F)F 114156213 VRSXMPDLGQHUEE-NSHDSACASA-N 467.448 4.063 30 1 JIEF COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1I 587895331 OOPWRMZWFDUSPA-UHFFFAOYSA-N 474.125 4.317 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cc(OCCN(C)C)c(Br)cc1OCCN(C)C 587900431 MEBJGNLFISFQQP-UHFFFAOYSA-N 495.845 4.392 30 1 JIEF CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)ccc1OCC#N 962930667 WIMFHJCFSIUJFQ-WIOPSUGQSA-N 460.486 4.174 30 1 JIEF CCCCNC(=O)c1cc2c(cc1F)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2 1772584532 RYRGATNBDKLEIF-LJQANCHMSA-N 490.482 4.309 30 1 JIEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4206955 PRGNQJQTEDNTOB-AEFFLSMTSA-N 450.695 4.363 30 1 JIEF COc1ccc(-c2ccc(S(=O)(=O)NCCc3ccc4ccccc4c3C(=O)NO)cc2)cc1 13492621 LULHALISEADZEE-UHFFFAOYSA-N 476.554 4.155 30 1 JIEF Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1 71317601 GBQCPBWPELKWOE-UHFFFAOYSA-N 465.351 4.413 30 1 JIEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 82230959 YPNKGQLCFGFSAZ-UUCUSZAPSA-N 457.523 4.196 30 1 JIEF C=C(Br)CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 100791848 DLPVJOABBWHGLU-YVSFHVDLSA-N 490.179 4.309 30 1 JIEF O=C1/C(=C/c2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 100823535 LDINXOXSKGHJMD-OAKDSKTRSA-N 479.576 4.372 30 1 JIEF C=C1/C(=C/C=C2/CCC[C@]3(C)[C@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 101448401 YCKBNQNSQUFGRQ-JNPBNMEDSA-N 457.655 4.135 30 1 JIEF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C=O)[C@@H](O)[C@@H]1O 138185693 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CCCCN(c1sc2ccccc2c1C)S(=O)(=O)c1ccc(C2=NO[S@@](=O)N2)cc1 115232244 LGOVLLCAWOBFIW-LJAQVGFWSA-N 463.606 4.065 30 1 JIEF CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)[C@H](C)C(C)C)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@H]2C1 238769531 QCQACYPNQZJHQN-WBCQGFLNSA-N 472.622 4.258 30 1 JIEF CCCc1c(O)ccc2c1O[C@@](c1cc(C#N)c(=O)n(C3CC3)c1)(c1cc(F)ccc1O)CC2=O 587467291 QIRVOPRKXONQIW-MHZLTWQESA-N 474.488 4.467 30 1 JIEF N#Cc1ccc([C@]2([C@@H]3CCC[C@H]3C(=O)O)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962921080 ALMYVBDCOIWCKQ-MTJPYFAZSA-N 498.535 4.400 30 1 JIEF C=CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772590369 IGBOHNVDMUMCLI-LQBOVUBWSA-N 457.521 4.179 30 1 JIEF C=C1[C@H]2CC[C@@]3([C@H](C)C[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCOC(C)=O)C5=O)[C@H]3C2)[C@@H]1OC(C)=O 2356662325 LDIHESBRMFITJP-UJGZXHCQSA-N 457.611 4.129 30 1 JIEF CCC(CC)(CCC#N)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N 13588832 RGQNJIIWPCTVRZ-NRFANRHFSA-N 451.962 4.249 30 1 JIEF 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CCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(S(C)(=O)=O)c2Br)c1 27424482 DPWBGVHIJCPLPO-UHFFFAOYSA-N 489.233 4.260 30 1 JIEF C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3O)oc12 33832199 XEDWPQREESERDN-CYBMUJFWSA-N 456.491 4.274 30 1 JIEF biogenic,in-vitro C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C#N)c(C#N)cc3[nH]2)C[C@@H](C)O1 586969260 UUMALSJOQGASPG-HUUCEWRRSA-N 455.547 4.155 30 1 JIEF CC1(C)CC(=O)/C(=C/Nc2cccnc2)[C@]2(C1)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962964864 JSJYRCYSKMTGDD-JGLHRJGPSA-N 461.896 4.193 30 1 JIEF COC[C@@H](Oc1cc(NC(=O)N2CCCc3cc(C(F)F)c(C=O)nc32)ncc1C#N)C(F)(F)F 1772653770 XCRDWHWXCRNWPK-MRXNPFEDSA-N 499.396 4.039 30 1 JIEF C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccc([C@@H]4NC(=O)NC(C)=C4C(C)=O)cc3OC)nn2)CC1 1857656234 XSMHFKDZZBGKHC-IBVKSMDESA-N 491.592 4.385 30 1 JIEF CC=CC=CC(O)=C1C[C@](C)(O)[C@]2(O)O[C@]3(C)C(=O)C(C)=C(O)C(=C(O)C=CC=CC)[C@H]3[C@]2(C)C1=O 2356446183 AJYDWIULPHVWEI-NNKCCBOLSA-N 498.572 4.114 30 1 JIEF CC=C(C)C(=O)[C@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)CC[C@]4(C)C3=C2)C1=O 2356647127 CAYWUJRUZNRPFX-RFTBBAGUSA-N 468.590 4.324 30 1 JIEF CC(C)[C@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc(Cl)cc2)CS1 13864148 JOKZNFFZUNYVMR-SFHVURJKSA-N 465.000 4.107 30 1 JIEF CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC[C@H]3CC[C@@H](CO)O3)c(Cl)c1Cl)C2 27903588 YGSJPPOOCOMFCJ-PXAQALGRSA-N 469.361 4.154 30 1 JIEF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 38908749 XTNDAJHNHQCFRB-HEKXYEIISA-N 450.660 4.016 30 1 JIEF COc1cc(CSc2nc(-c3ccc(Br)cc3)c(C#N)c(=O)[nH]2)cc(OC)c1 103223322 FDYXBYFZUUVNSV-UHFFFAOYSA-N 458.337 4.381 30 1 JIEF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@@H]3CCC[C@@H]2C3=N/N=C2/NC(=O)CS2)cc1 169296192 KDHXCRQGJVRWCD-SQOUVECCSA-N 464.591 4.081 30 1 JIEF COC(=O)c1sc(N)nc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897521 HSFXJDZBDBBWCN-UHFFFAOYSA-N 474.369 4.196 30 1 JIEF COc1cc(NCc2cc3cc(Cl)c(OCCN4CCCC4=O)cc3nc2O)ccc1C#N 1857605757 OUSJMTATPGEBST-UHFFFAOYSA-N 466.925 4.087 30 1 JIEF COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4 2356326672 YAMQPMSSNAUEDN-LPDGRDCYSA-N 486.605 4.306 30 1 JIEF N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4cccnc4)nc13)CCCC2 13559638 WCEZPLUBCDVBMG-UHFFFAOYSA-N 499.569 4.344 30 1 JIEF CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 26656652 RWRYVPUMPZVZSS-UHFFFAOYSA-N 452.356 4.420 30 1 JIEF COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCC[C@H](C(N)=O)C1 45302519 VRZCWIXYYRSIDB-QHCPKHFHSA-N 468.557 4.183 30 1 JIEF N#Cc1ccnc(-c2ccc(CNC3CCN(C[C@H]4Cn5c(=O)ccc6ccc(F)c4c65)CC3)cc2)c1 45303010 ZQEIJRRRWJMEKH-DEOSSOPVSA-N 493.586 4.426 30 1 JIEF C/C(=N\CCCN1CCOCC1)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O 103540002 YUELGKFMMHHGEF-NLRVBDNBSA-N 461.591 4.386 30 1 JIEF C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c1NC(=O)[C@@H]3C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 138134414 VMRJSCCTMLTVII-FSKFMFSLSA-N 453.627 4.254 30 1 JIEF C/C1=C/[C@H]2[C@H](C/C=C(\C)[C@H](OC(=O)/C=C/c3ccccc3)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 169309660 ZBELSIALTHIOTO-MYDYEVLPSA-N 464.602 4.497 30 1 JIEF C[N@+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1 253694569 BDWGATIFULLOLF-HPMVVLTCSA-O 476.547 4.335 30 1 JIEF NNc1[nH]c2ccc(Br)cc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888796 NVFPHKKKGGZWGU-UHFFFAOYSA-N 466.166 4.233 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(I)n[nH]c2c1 587894872 FFEAJXQRKRYDKQ-UHFFFAOYSA-N 484.124 4.185 30 1 JIEF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](CC(=O)C(F)(F)C(F)(F)F)(C(F)(F)F)N12 962669896 QNGJRQVFRCDZQX-SJORKVTESA-N 484.343 4.248 30 1 JIEF COc1ccc(-c2noc(CN(C(=O)CCCCCCC(=O)NO)c3ccc(OC)cc3)n2)cc1 1857555866 JXGOYRJLOOQWDO-UHFFFAOYSA-N 482.537 4.133 30 1 JIEF CCOC(=O)Nc1cc2c(cc1F)C[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=S)N1C2 1857748674 PWXKBZVUWMHXAS-GOSISDBHSA-N 492.454 4.343 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC3=O)[C@H](C)C(=O)O 2356543613 VQOGQXBQGQLQDY-NTNKFLFGSA-N 486.649 4.483 30 1 JIEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95581407 FVGGAZKZIUTNLQ-UHFFFAOYSA-N 472.939 4.057 30 1 JIEF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1 95871618 QQMHEYPTNQVYQK-ZWEKWIFMSA-N 493.554 4.100 30 1 JIEF O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1 95875083 LDONBEMMZOGLST-FCEKVYKBSA-N 484.575 4.077 30 1 JIEF CCOC(=O)c1nn(C(=O)c2cccc(COc3ccc(Br)cc3)c2)c(OCC)c1C#N 587875684 GFHJKQCJKHGVIM-UHFFFAOYSA-N 498.333 4.360 30 1 JIEF O=Cc1c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc2ncccn12 587883617 PIGZRONNOYYZJH-UHFFFAOYSA-N 463.324 4.226 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@@H]3C3=CCOC3=O)[C@]12C 2356629348 ANQXYDNAHFDKKH-VMWKZHSQSA-N 466.574 4.141 30 1 JIEF C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)[C@H](C#N)c1nc2ccccc2[nH]1 18101972 HRUSBYPIWSCFAT-IBGZPJMESA-N 472.574 4.450 30 1 JIEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 19723436 AKRPZDYXVPPRIW-AOBPQFJISA-N 487.549 4.204 30 1 JIEF C[C@@H]1CN(c2cccc3c2nc(-c2cncc(C#N)c2)n3CCNCc2ccccc2)C[C@@H](C)O1 45190684 CGUNQLXSGZZGBF-NHCUHLMSSA-N 466.589 4.373 30 1 JIEF N#Cc1ncc2nc1OCC/C=C/COc1ccc(CCCO[C@@H]3CCCCO3)cc1NC(=O)N2 103311821 USWZBRIDHWDDCN-VWKMHJELSA-N 479.537 4.186 30 1 JIEF COc1ccc(NC(=O)CSC2=NC3=C(C(=O)CCC3)[C@@H](c3ccco3)[C@@H]2C#N)c(OC)c1 138975334 GIJFQTULXRRNTH-OYHNWAKOSA-N 465.531 4.311 30 1 JIEF CCc1cc(F)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nnc(CCOC)[nH]1 150227564 ACTDZRLMZRPBPP-UHFFFAOYSA-N 461.541 4.254 30 1 JIEF CCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(=N)[C@H](C#N)[C@@H]1c1cccnc1 169687483 KXTLVGVLVPBURB-KNQAVFIVSA-N 496.552 4.251 30 1 JIEF C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCC)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5 504096608 YWZDAAWBEIZRMC-NKKHJSFDSA-N 467.606 4.252 30 1 JIEF biogenic CCOCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1/C=C/C(=O)O 587881265 RWWMZNCNRFZLJD-JXMROGBWSA-N 476.356 4.217 30 1 JIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC1CCN(C)CC1 587882454 AQDDBKPKGAHFQW-UHFFFAOYSA-N 461.389 4.185 30 1 JIEF COCCCNS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(C(F)(F)F)c1 587913989 RLBOQAJBRSTFHY-UHFFFAOYSA-N 461.889 4.082 30 1 JIEF CCCCCCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1O 1857586156 CLGLHKFIOVPPGP-XUZZJYLKSA-N 494.679 4.209 30 1 JIEF Cn1c(CO[C@H](c2ccc(C#N)cc2)c2c[nH]cn2)c(-c2cccc(Cl)c2)cc(C#N)c1=O 13587400 KUOWLXTXIHNMPW-XMMPIXPASA-N 455.905 4.478 30 1 JIEF CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 26292374 YWKIVLRJQQROEB-UTUUQHMXSA-N 488.709 4.264 30 1 JIEF COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1 40980804 ILIVYKWOPIHRMC-UHFFFAOYSA-N 467.573 4.083 30 1 JIEF COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(CCC(F)(F)F)C[C@H]23)cc1 95569504 QKINXIGIIZMJGG-DGWZTRNLSA-N 472.551 4.272 30 1 JIEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1OCCO 96176533 ZDWPUFWSMFGERK-NRFANRHFSA-N 464.543 4.306 30 1 JIEF CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(I)c3)[C@H]1C2 100713460 JTZKNEJWQJLWTH-GBYYYFNUSA-N 459.327 4.385 30 1 JIEF COc1cccc([C@H]2N[C@H](c3cccc(OC)c3)[C@H]3CCC[C@H]2C3=N/N=C2/NC(=O)CS2)c1 253650565 DYVSQUKBNIOKTH-OHUMZHCVSA-N 464.591 4.081 30 1 JIEF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C#N)cc3[nH]2)cc1 586949785 ZIWWNLNQUPGVRP-UHFFFAOYSA-N 478.530 4.318 30 1 JIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(I)c1OC 587917575 MEDYMXHNEIZDRM-UHFFFAOYSA-N 456.663 4.148 30 1 JIEF Cc1cc(OCc2nnc(S[C@@H]3CCCC=C3F)n2-c2cccnc2)ccc1C#CCO 621485746 JFPUXJBRWGMDBC-JOCHJYFZSA-N 450.539 4.392 30 1 JIEF COC1=CC(=O)C=C[C@]12c1cc(OC)c(OC)cc1CCN2C(=O)c1ccc(C(F)(F)F)cc1 962672490 CLIHWQVQFJULLY-DEOSSOPVSA-N 473.447 4.286 30 1 JIEF CN(C)C(=O)c1ccc2c(c1)[C@@](c1cccc(C#N)c1)(c1ccccc1CN1CCSCC1)NCC2 962926240 AQMPCHYNLHMLFY-SSEXGKCCSA-N 496.680 4.246 30 1 JIEF N#Cc1ccc2c(c1)nc(O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 1772577052 MYNRZMIPPXBMLY-WKILWMFISA-N 468.908 4.423 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CC[C@@H](O)[C@]6(C)[C@H]4CC[C@@]32C)C1 1857759484 HSNDTYPQUWGWGL-ZCIORYRCSA-N 458.639 4.396 30 1 JIEF C[C@@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 10450387 FCSMTOMUTXJZTE-ZETCQYMHSA-N 495.747 4.371 30 1 JIEF CCCCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)[C@@H](O)CS 34801634 UVHJPRIQTAISRK-VABKMULXSA-N 450.689 4.144 30 1 JIEF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)cc1OC 82158699 FLDYGGCWFPFZGY-UHFFFAOYSA-N 485.588 4.337 30 1 JIEF C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(O)cc3n2C2CCC2)nc1)C(F)(F)F 103270494 XQAWAXMIZBUGMU-NSHDSACASA-N 482.459 4.374 30 1 JIEF CC(C)CNc1nc(C#Cc2ccccc2)cn2c(-c3ccc(S(=O)(=O)NC4CC4)cc3)cnc12 199106107 YGGKXUZAZYKVLR-UHFFFAOYSA-N 485.613 4.305 30 1 JIEF CCOC(=O)C1CCN(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C#N)CC1 587877952 WCTKWLRUNNLIEP-UHFFFAOYSA-N 498.410 4.355 30 1 JIEF Cn1c2ccc(C#N)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21 1772644871 FXDNNOFRYNLDIY-UHFFFAOYSA-N 471.586 4.290 30 1 JIEF C=C1[C@@H](O)CC[C@@]2(C)C[C@H](OC)C3=C(C)C[C@H](C(=O)[C@H](C)[C@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C 1857756079 GNLIHSBTKXKQNZ-HNBXEXQASA-N 476.654 4.235 30 1 JIEF CN(C)CCOc1ccc2c(c1)/C(=N/CCc1ccc(F)cc1)N=C2NCCc1ccc(F)cc1 26673712 UQDGSSKDQFXPNI-UHFFFAOYSA-N 476.571 4.487 30 1 JIEF C=C1C[C@@H]2/C=C(\C)C[C@H]([C@H](O)NC(=O)/C=C\C=C\C)OC(=O)/C=C/C=C(/C)CC(=O)/C=C/C[C@H](C1)O2 38432334 NJZJMJVVSZTAGX-ZCBXKPMQSA-N 495.616 4.327 30 1 JIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCN(C)CCO[P@@](=O)(O)OP(=O)(O)O 58661288 ZYKKZQANNLZNRN-JENIJYKNSA-N 453.453 4.333 30 1 JIEF in-vitro Cc1ccc(S(=O)(=O)/N=C(\O)[C@H](CC(C)C)NC2=NC(=O)/C(=C/c3ccccc3F)S2)cc1 84757542 BYKHQFUKUSQCKF-KYYPIKSYSA-N 489.594 4.454 30 1 JIEF CC[C@@H](C1=C(O)O[C@H]2CCC[C@@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 100781582 VUQNOBWFSJDGRL-HKBOAZHASA-N 452.532 4.390 30 1 JIEF CC1(C)c2[nH]nc(Nc3nc(C#N)nc4ccccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1 115987536 OWCHJPWPKZQTNR-FXAWDEMLSA-N 464.533 4.285 30 1 JIEF CCCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 299808289 OLRJRCGDRNKBCR-FJZNWGSWSA-N 462.558 4.160 30 1 JIEF CCOC(=O)c1nocc1C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885168 XFUDEFGBIQYDMK-UHFFFAOYSA-N 485.323 4.100 30 1 JIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(S(=O)(=O)NC(C)(C)C)c1 587897098 RMLNBUYTGWYLJN-UHFFFAOYSA-N 467.418 4.089 30 1 JIEF CC(C)(C)Cn1c(Cc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)cc2cnc(C#N)nc21 28958229 SSEVORDVTHEORU-UHFFFAOYSA-N 465.501 4.244 30 1 JIEF Cc1cc(COc2ccc(S(=O)(=O)N3CC[C@](CC(C)C)(C(=O)NO)C3)cc2)c2ccccc2n1 1772615926 FHXVUIPBSFSXLI-AREMUKBSSA-N 497.617 4.055 30 1 JIEF O=C1/C(=C/c2ccc(O)c(O)c2)CN(C(=O)OCc2ccccc2)C/C1=C\c1ccc(O)c(O)c1 1857774417 BYUGZSKKVPRAHS-CLVAPQHMSA-N 473.481 4.198 30 1 JIEF CC1=C(Br)C(O)=C(Br)C(=O)/C1=C/Nn1c(-c2ccccc2)n[nH]c1=S 104011890 ANSIGRUOERGETH-JXMROGBWSA-N 484.173 4.451 30 3 JIEF C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)NC 13776716 VSBPZNPTRJWSCM-UHFFFAOYSA-N 465.488 4.282 30 1 JIEF Cc1cc(NS(=O)(=O)c2ccc(N/C=N/c3nc4c(c(C)c3C#N)CCCC4)cc2)no1 45262034 JXKUGKACCISMPK-UHFFFAOYSA-N 450.524 4.010 30 1 JIEF CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1 96921200 BPURISIIOQRMLB-TURZUDJPSA-N 476.577 4.266 30 1 JIEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@](C)(O)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O 255271856 UPCGWWQEYSWYOT-GGOZJRRVSA-N 486.649 4.483 30 1 JIEF CCCCC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 299805741 ALSHHLVHACWZSG-ZSKVGALOSA-N 488.621 4.094 30 1 JIEF C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@@]21C 587560471 CCJMVASPQUBSHE-FNXIQQSDSA-N 459.546 4.163 30 1 JIEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587841400 AQXCXQLTSJOEEB-FVINQWEUSA-N 464.360 4.138 30 1 JIEF COC(=O)Cc1ccc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893238 XFJAEFOERVEYBF-UHFFFAOYSA-N 458.263 4.438 30 1 JIEF CCOc1cn([C@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 1772576124 MHLRUCJOXJQBOK-CQSZACIVSA-N 465.893 4.337 30 1 JIEF O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccc(Br)cc2/C1=N\OC[C@H]1CO1 1772598664 UAYUUYFBACBMTF-WPECVUCXSA-N 491.139 4.120 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3ccncc3)CC2)[nH]c2c1SCC2 1857611013 LKIMDQAUGLBPMW-UHFFFAOYSA-N 472.618 4.299 30 1 JIEF FC1(F)CC(N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=Nc3ccnc(C(F)(F)F)c3)[nH]2)C1 1857652235 VURZKJCJGOOOFL-UHFFFAOYSA-N 491.346 4.163 30 1 JIEF CC1=C[C@H]2C3=C(C(=O)c4ccccc4C3=O)[C@@]3(O)c4ccccc4C(=O)[C@@]2(C=CC(C)(C)O)[C@H]3C1 2356407723 IUEFETCMXIESGM-XIRCTMDDSA-N 466.533 4.356 30 1 JIEF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1 29570494 DHMHJSLNCAYKRH-LCKIIHNASA-N 488.606 4.455 30 1 JIEF C=C1[C@H](OC(C)=O)C[C@H]2[C@@](C)(COC(C)=O)C[C@H](O)C[C@]2(C)[C@H]1CC/C(C)=C\COC(C)=O 40845767 HOKBIUWTQGVWDO-WMXCLFCTSA-N 464.599 4.130 30 1 JIEF CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 49050332 WTOBUMBRLRSCSK-FQEVSTJZSA-N 495.983 4.241 30 1 JIEF C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=CC(=O)C(OC)=C2OC)C[C@@H](C)[C@H]1C)OCO3 140908655 NACPYYYBTUKNNL-MPNHNACUSA-N 482.529 4.285 30 1 JIEF CC(C)[C@H](C)CC(=O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 255220908 JEWYMSVUMXEKNU-GVHNFBPQSA-N 460.655 4.078 30 1 JIEF CCCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)OC 587881192 PPSBXDQIKCVOPH-UHFFFAOYSA-N 461.345 4.229 30 1 JIEF N#Cc1c(-c2ccc(Cl)cc2)nc2c(N=Nc3ccc([S@](=N)(=O)O)cc3)c(N)nn2c1N 957914701 MMQUJAWFSZRIKT-UHFFFAOYSA-N 467.902 4.380 30 1 JIEF CC(C)C[C@@H]1NC(=O)O[C@@H](c2cccc(Cl)c2)CCCCCCNC(=O)CC[C@@H](C=O)NC1=O 1772656639 MYBRXRWCLUOLOQ-FDFHNCONSA-N 494.032 4.066 30 1 JIEF CCCCCCCCCC[C@@H](CCCC[C@@H](CC(=O)OC(CO)CO)OC(C)=O)OC(C)=O 2356395571 SJBUXJQJJMXBRF-GOTSBHOMSA-N 474.635 4.228 30 1 JIEF C[C@@]12C#CCCC(=O)O[C@H](C1)[C@@H]1[C@@](C)([C@@H](O)CC[C@]1(C)C1CCCC1)[C@@]2(O)CCC1=CC(=O)OC1 2356654740 ISYOSAMBILGEGF-VIXFJZPTSA-N 484.633 4.074 30 1 JIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C 2356744784 INPMONBEAXDEKQ-BLDGYYOESA-N 498.664 4.302 30 1 JIEF CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 29483524 YKEWSLJNRWXDSM-RUZDIDTESA-N 466.585 4.317 30 1 JIEF COc1cc(OC)c(OC)c(OC)c1/C=C/C(=O)/C=C/c1c(OC)cc(OC)c(OC)c1OC 45364863 JWQAAYFNSRRJCW-WGDLNXRISA-N 474.506 4.051 30 1 JIEF O=C(Nc1ccccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO 95875078 LDONBEMMZOGLST-PKTNWEFCSA-N 484.575 4.077 30 1 JIEF Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4cc(C#N)ccc4n2)CC1)O3 96307643 DMSWKGQIPVEMFF-QFIPXVFZSA-N 465.557 4.315 30 1 JIEF CC1(C)C[C@H](O)[C@]2(CO)[C@@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 100777772 RJEBVLDZINEMCO-AOZVTMAFSA-N 488.709 4.262 30 1 JIEF endogenous,in-man C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@@]21C 2356643964 NRYVNADIUCWEFQ-OFLSQAALSA-N 450.575 4.366 30 1 JIEF CC=C(C)C(=O)OC[C@]1(C)[C@H](OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356731024 SQAIKNSFKUIESW-REQFXKKVSA-N 472.578 4.113 30 1 JIEF C=C(C)[C@H](O)[C@H](O)c1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@@H](C(=C)C)[C@@H]4OC(C)=O 2356798403 PGFKRYLMEKVICB-LIUGIOMJSA-N 480.513 4.120 30 1 JIEF CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC(F)F)c3)n3ncc(C#N)c3n2)c1 28708004 OQDKLLVQEZZFAL-UHFFFAOYSA-N 450.409 4.043 30 1 JIEF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(Cl)nc(C#N)c4[nH]3)ccc2s1 587035701 YLESQDWPEVIXDA-UHFFFAOYSA-N 469.910 4.030 30 1 JIEF Cc1cc(B2OC(C)(C)C(C)(C)O2)c2ncc([C@@H]3c4cccc(Br)c4CCN3C)n2c1 963289477 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469.318 4.226 30 1 JIEF Cc1nccc(-c2ccc(Cl)c(C(=O)N(C)CCCN(C)C)c2)c1C#Cc1ccc(N)nc1 202383632 QWKPMUWDDQDMNV-UHFFFAOYSA-N 461.997 4.111 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2[nH]nc(I)c12 587895773 VSFFZNOIVGNFMS-UHFFFAOYSA-N 484.124 4.185 30 1 JIEF O=C1c2ccccc2C(=O)N1C/C=N/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1 653689415 JUAARKWGLZTQNH-ZCTFNJASSA-N 483.509 4.297 30 1 JIEF COCCSC1=C(C)[C@]2(c3ccccc3C1=O)c1c(Cl)ccc3c1CCN2[C@H]3C(=O)O 962576261 STNLJQZEQDFCHZ-YKSBVNFPSA-N 455.963 4.431 30 1 JIEF Cc1cc(B2OC(C)(C)C(C)(C)O2)c(O)c([C@@H]2c3cccc(Br)c3CCN2C)c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c1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)Oc2ccccc2)c2ccccc2)CC1 13833229 YONUECDHHHYHOU-CLJLJLNGSA-N 483.572 4.019 30 1 JIEF C[C@@H](C(=O)N(C)Cc1ccccc1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3)nn2)O1 40934085 JWCVLRNGPHXWDV-PDMAMLTQSA-N 456.590 4.471 30 1 JIEF COc1cc(/C=C2\CC/C(=C\c3ccc(OCCN(C)C)c(OC)c3)C2=O)ccc1OCCN(C)C 95593813 JUKNHYLVAKCOSA-GJHDBBOXSA-N 494.632 4.415 30 1 JIEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cc(F)cc(F)c4)C[C@@H]2C3)c1 101086420 SDBPFRZUAXGJJQ-VYIUBEIPSA-N 480.559 4.247 30 1 JIEF O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccncc1 103290287 KJVFBVSHMIQWFW-SLRLHWDHSA-O 450.603 4.399 30 1 JIEF C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1 141658100 UZQZVPFWOZKQQA-OAHLLOKOSA-N 460.563 4.138 30 1 JIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 962946756 AOYYHLNBCRJTQR-WINIVTDRSA-N 459.546 4.113 30 1 JIEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(C2OCCO2)cc1)c1cccc(C#N)c1 963639370 VAAHXJFIIMYSQN-JMQGSBJISA-N 456.542 4.447 30 1 JIEF Cc1ccc(C(=O)/C=C/c2ccc(C(=O)N=c3[nH]nc(-c4ccc(O)c(O)c4)s3)cc2)cc1 1857648821 ZSKDUKZBKFGQQT-WUXMJOGZSA-N 457.511 4.495 30 1 JIEF CO[C@@H]1[C@H](C)[C@H](CC(=O)O)O[C@](O)([C@H](C)C[C@H](C)[C@H](O)[C@]2(C)O[C@@H]2[C@@H](C)C=C(C)C)C1(C)C 2356575753 ABLGLEMPOXGHOL-LLJFPTFRSA-N 470.647 4.009 30 1 JIEF CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Br)cc43)s2)[C@H](c2ccccc2)NC(=O)N1 72122967 ZEBNJSVPNQMMEM-INIZCTEOSA-N 495.362 4.159 30 1 JIEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13C[C@@H]1C[C@@]2(C)[C@@H]([C@H](O)C(=O)OC)C(C)(C)C1=O 100003234 HFEGAQLLZSFTES-MYCRZWLRSA-N 484.589 4.402 30 1 JIEF biogenic,in-vitro C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCCC2=C[C@@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 103944268 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C=C1C[C@H]2O[C@@H]([C@@H]3[C@H]([C@H](C)COC(=O)CCC)CC=C(C)[C@H]23)[C@](C)(OC(=O)[C@@H](O)CC)CC[C@H]1O 2356586715 LGCBXJHPKWYGGG-TVYRKDSDSA-N 492.653 4.106 30 1 JIEF CC[C@H](C)C=C(C)C=CC(O)=CC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C[C@H](C)O)OC=C3[C@H]12 2356698086 FRERSNXTZNXIGN-IPUXXHDQSA-N 468.546 4.172 30 1 JIEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@H](C)C(=O)O 2356737402 QIFKDKYLKWDIPS-AKJBCIBTSA-N 453.535 4.170 30 1 JIEF C=CC(C)(C)c1[nH]c2ccc(C[C@H]3OC(C)(C)OC3(C)C)cc2c1/C=C1\NC(=O)[C@H](C)NC1=O 28972501 OCPAKGPFBHKSHC-MDROSMRXSA-N 465.594 4.080 30 1 JIEF COCC/N=C1/N=C(CC(=O)/C=C/c2ccc(O)c(OC)c2)C[C@H](c2ccc(O)c(OC)c2)S1 95872488 VCJJLBNFTNBRCA-YZKLGHMRSA-N 484.574 4.409 30 1 JIEF CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c3ccccc23)CC1 96917791 MASWVKUXPXDWHT-NHFJDJAPSA-N 458.587 4.127 30 1 JIEF CN(CCS(C)(=O)=O)C(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 103290032 PMUIXEAPNOBJCH-UHFFFAOYSA-N 497.665 4.339 30 1 JIEF 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C#N)CN(C(=O)OC(C)(C)C)C21CC1 587770568 DACGFFLSTXJGMR-MTNMJMNLSA-N 450.352 4.241 30 1 JIEF COC(=O)COc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889045 UTLMWABCTXIWIY-UHFFFAOYSA-N 456.325 4.409 30 1 JIEF CC1(C)OB(c2nccc([C@H]3NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)c2F)OC1(C)C 962950280 CVRAHXQBQMYLEW-FQEVSTJZSA-N 492.322 4.280 30 1 JIEF CNC(=O)c1ccccc1N/C=C1/C(=O)c2ccccc2[C@@]12NCCc1cnc3c(OC)cccc3c12 963066042 LGPUDSGEPDDEEH-XAHPRHPRSA-N 490.563 4.185 30 1 JIEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO)C(C)C 2356787436 BKYJZYGLDHWKCS-YNBARSTDSA-N 476.698 4.428 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@]3(O)c3ccoc3)[C@]12C 5663695 VXKRRVRNHBWLTO-VBPYNQNZSA-N 482.573 4.454 30 1 JIEF in-vitro CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 26292380 YWKIVLRJQQROEB-PUIGDUTHSA-N 488.709 4.264 30 1 JIEF 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COC1=C(OC)[C@H](OC(C)=O)[C@H](CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)C(=O)O)[C@H](C)C1=O 2356334814 NWDZWEAPEOCWDK-BWKHYTDRSA-N 478.582 4.102 30 1 JIEF Cn1cncc1[C@H](OCc1c(-c2cc(F)cc(F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 3819685 XIPVCWJXWJDNCA-RUZDIDTESA-N 471.467 4.114 30 1 JIEF CCc1nnc(C)n1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1 95580692 NRPMUBKJRCJMFA-UHFFFAOYSA-N 478.509 4.137 30 1 JIEF CC(=O)OC/C=C(\COC(C)=O)[C@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]21CO1)OC(C)=O 103291012 RWPGHNGOXXPBCL-SVFLZDNOSA-N 464.599 4.372 30 1 JIEF Cc1ccc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc1C#N 587189030 WPUNDDQICSYZBS-UHFFFAOYSA-N 464.573 4.410 30 1 JIEF N#Cc1ccc(CN2CCC(NC(=O)COc3ccc4c(=O)cc(-c5ccccc5)oc4c3)CC2)cc1 1857650720 ICODPEVXRRLRJR-UHFFFAOYSA-N 493.563 4.491 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC=C3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356369757 ZKTNOURYQAESEW-FKWLFJAGSA-N 452.591 4.206 30 1 JIEF 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C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(F)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857758010 GZXNRTKZTNVUTK-WMBSBIPPSA-N 454.494 4.301 30 1 JIEF CCCCCCOC(=O)[C@@]12O[C@@]1(CC=C(C)CCc1cc[nH]c(=N)c1)C(=O)c1ccccc1C2=O 2356292939 KEGWYDDLKGMTJV-WUFINQPMSA-N 476.573 4.474 30 1 JIEF CO[C@H](C=C(C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO)CC(C)C 2356432784 MTDFUGPBWWWCPF-TXCYCFHXSA-N 462.671 4.446 30 1 JIEF C=C1[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC(C)=CCO 2356446132 ZBHRERABGSTQPS-VDFFDQMUSA-N 456.579 4.375 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(C3=CC[C@@H](c4ccoc4)[C@]31C)[C@H](O)[C@@H]1OC[C@]3(C)C=CC(=O)[C@@]2(C)[C@@H]13 2356485006 PCOIBLURWHFKMR-WZFFVWQCSA-N 466.574 4.199 30 1 JIEF CC=C(C)C(=O)[C@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)C3=C2)C1=O 2356647126 CAYWUJRUZNRPFX-QSDOIXJLSA-N 468.590 4.324 30 1 JIEF C=CCNc1nc(NCC)nc(N2CCC(NC[C@H]3c4ccccc4COc4ccccc43)CC2)n1 13650762 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CCOC(=O)[C@]1(CC(=O)c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587729981 DTZUKHGQOXZSOU-MCMMXHMISA-N 459.315 4.025 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 587882428 ZJSXDFQQZDMGKF-XZUXRINTSA-N 479.363 4.015 30 1 JIEF CCCn1cc([C@@]2(c3cc(F)ccc3O)NCCc3c(OC)ccc(Cl)c32)cc(C#N)c1=O 963257563 KSLZLFDFALYQOB-VWLOTQADSA-N 467.928 4.074 30 1 JIEF CCO/N=C/c1cc(C)c(OCC[C@H](C)CCN2CCN(c3cc[nH]c(=N)c3)C2=O)c(C)c1 1857554112 HPEPCLLYRPKQEM-OQIQZUQJSA-N 453.587 4.219 30 1 JIEF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]12C)C(C)(C)O 2356866708 WGXZQKRCDGULTL-QORUFWRMSA-N 462.671 4.158 30 1 JIEF COc1cccc(OC2=C(Oc3cccc(OC)c3)C(=O)c3c(OC)ccc(OC)c3C2=O)c1 13652352 UJQZKFUDKJAQHW-UHFFFAOYSA-N 462.454 4.470 30 1 JIEF CN(C(=O)c1ccc(C#N)cc1)[C@H]1N(C)C(c2ccc(C#N)cc2)=NC1(C(F)(F)F)C(F)(F)F 27989000 JRGQCZQWAUXDPB-LJQANCHMSA-N 479.384 4.084 30 1 JIEF Cc1c(Br)cccc1Nc1c(C#N)cnc2cnc(NCCN3CCOCC3)cc12 28529732 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495.535 4.229 30 1 JIEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)c(C#N)c2)nc1 36338763 QHQAKSMOAUBKBQ-UHFFFAOYSA-N 475.477 4.352 30 1 JIEF COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCCC2 59151451 HIEFOIISQBSAEQ-QHCPKHFHSA-N 456.539 4.000 30 1 JIEF O=C(CC1CC1)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C#Cc2ccccc2)cc1 95793473 VCAZTHIBUKVLAQ-DKHHQXCASA-N 473.613 4.001 30 1 JIEF COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@H]34)cc2)cc1 95875236 IXPSAFAXOGFLEK-ANJBIJILSA-N 494.635 4.089 30 1 JIEF C[C@H]1CN(c2nc(SCCc3ccc(N)cc3)c(C#N)c3c2COC(C)(C)C3)C[C@H](C)O1 219394461 UYFJLIRLYQEVDP-IRXDYDNUSA-N 452.624 4.335 30 1 JIEF CS(=O)(=O)Nc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587897118 SFFZBMMZUNPIMD-UHFFFAOYSA-N 461.370 4.229 30 1 JIEF C[C@@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)c1nnc(S)n1C 587897140 VRXGFEQYIHZBED-CQSZACIVSA-N 475.401 4.261 30 1 JIEF CS(=O)(=O)c1ccc([C@]2(CCC(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963191518 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30 1 JIEF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCC#N 4207526 ARMQNQXRHODJJW-MJGOQNOKSA-N 462.731 4.233 30 1 JIEF CC[C@]1(c2cccc(Oc3cc([C@@H](O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13523492 UUNGZSLCFUPOGA-XNMGPUDCSA-N 458.562 4.456 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=C[C@H](O)OC3=O)[C@]12C 95909701 NIASTLFJLAWIRP-OLGPQJSQSA-N 468.590 4.280 30 1 JIEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2cc([125I])c(O)c(OC)c2)ccc1O 101492640 XZIYBTNLDSSPBD-JZIVPZFPSA-N 492.282 4.457 30 1 JIEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1cccc(C#N)c1)C(F)(F)F 963149336 UPOZDNBVEGIJAU-IFXJQAMLSA-N 453.442 4.067 30 1 JIEF N=C1NC(=N)N(OCCCCOc2cccc(C(=O)/C=C/c3ccccc3)c2)C2(CCCC2)N1 1772571057 XGIGOJCKDMJDKY-BUHFOSPRSA-N 461.566 4.308 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNc3cccc4c3ccn4C)C(=O)C[C@H]1C)C2=O 2356505671 LGBQBOOFJXERSW-ZBSNKRKSSA-N 494.931 4.337 30 1 JIEF C[C@H]1CCC[C@@H](C)N1CC/N=C(\O)c1cc(O)nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc12 8662129 SUOOPPYJGNJGPG-CEXWTWQISA-N 488.654 4.071 30 1 JIEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC(=O)C(CCC(=O)O)=C3[C@@H](c3ccc(N(C)C=O)cc3)C[C@@]21C 82158373 ABBVXAPWGDMAFQ-NVDOYETESA-N 463.574 4.078 30 1 JIEF O=C1/C(=C\c2ccc3ccccc3c2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 100823556 COXHSSWZQBEBOP-CGDJAXAMSA-N 479.576 4.372 30 1 JIEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Cl)cc3)C(=O)[C@@]12C 103027575 DZZCQHXPUMRODI-OBZJUVQRSA-N 453.878 4.334 30 1 JIEF CC(C)[C@H]1CC[C@@]2(CO2)[C@H]2C(=O)OCC(C(=O)OCc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)=C[C@@H]21 143781022 WWHWAJUDOGJBOE-YWDMUFDYSA-N 481.501 4.449 30 1 JIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Br)c1 621440074 FBKYPOVFOPVVDM-QQVVJNKBSA-N 462.340 4.466 30 1 JIEF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CC(=O)C(F)(F)C(F)(F)F)(C(F)(F)F)N1 962970994 RUTHGCUPYHHZKQ-MADCSZMMSA-N 475.666 4.132 30 1 JIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(OCC(=O)N2CCOCC2)cc1 963186024 FOSSCPDEYAWVAP-LMSSTIIKSA-N 467.569 4.137 30 1 JIEF Oc1c(I)cc(/C=N/Oc2ccccc2)cc1I 13610901 UCWKFVGEXQRLSG-LZYBPNLTSA-N 465.028 4.014 30 1 JIEF C[C@]12CC(c3c(F)c(F)c(F)c(F)c3F)=NN1C(N)=N/C2=N\c1ccc(C#N)c(C(F)(F)F)c1 43569388 SQBSPJXFLRCIKL-LJQANCHMSA-N 486.326 4.500 30 1 JIEF CCCCCCCOc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1 64573765 TXKLFNLDWVRRLF-SJSRKZJXSA-N 479.017 4.003 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1 95583780 GGHBVUAXMMWOPA-UHFFFAOYSA-N 484.950 4.300 30 1 JIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 104111396 SJZRLLVQSFRYLU-JTBPBNMFSA-N 477.941 4.461 30 1 JIEF C=C1C(=O)C2=C3[C@@H](CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]13)CC[C@]21C(=O)C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@H]21 255209765 FQVUSKFKEICEQF-RQTIWURBSA-N 490.596 4.139 30 1 JIEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)c(C)c(C)c3[nH]2)cc1 586959336 JNBFAERSRSZAQX-UHFFFAOYSA-N 497.411 4.189 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(N3CCN(C)CC3)cc2)N1 587766614 OMFDNFHHILNKSI-WAIKUNEKSA-N 457.391 4.031 30 1 JIEF CC[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 653816493 URGYPDKRIKINRO-CUYJMHBOSA-N 481.637 4.319 30 1 JIEF C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OCC)cc3)nn2)CC1 1857772933 NZBAWPCHSKESNT-CJFMBICVSA-N 491.592 4.351 30 1 JIEF COC(=O)[C@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4 2356326677 YAMQPMSSNAUEDN-ZCAMXWKNSA-N 486.605 4.306 30 1 JIEF COC(=O)[C@@H]1CCCN1C(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 2356671436 ZEAOYOHJIHRWSU-LSDFWFDTSA-N 484.637 4.013 30 1 JIEF Cc1cccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)c1 49802708 IZKLKYVZCVKGCB-UHFFFAOYSA-O 493.587 4.146 30 1 JIEF CCCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1 73195730 PEDLXNUHJRCVGF-JOCHJYFZSA-N 450.601 4.195 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C 118927106 TWSTVCZSHMUIOQ-ZPRSOMTPSA-N 452.591 4.399 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1noc([C@H]2CCCN2)n1 587879125 KBAYIZYNOQTANP-HXUWFJFHSA-N 455.345 4.178 30 1 JIEF N#Cc1ncc(F)c(N(CCc2cccc(Br)c2)Cc2ccc3c(c2)OCO3)n1 1772572245 RFXCAFREGMEYAN-UHFFFAOYSA-N 455.287 4.228 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)[C@@H](O)[C@H]4O[C@]43[C@]12C 1772576711 OWFCTNNLILVFFW-JMAHLCDRSA-N 472.622 4.437 30 1 JIEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(C)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772657346 LANDKMUQWQRNFO-QVDHSBPDSA-N 450.531 4.470 30 1 JIEF CCCCCCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1O 1857586155 CLGLHKFIOVPPGP-URXFXBBRSA-N 494.679 4.209 30 1 JIEF C=C1CC[C@H](C(C)(C)O)[C@@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](CC(C)C)[C@]3(C)CC[C@]12O 2356549226 VWNYEWUFLXJJJS-MKMGWBTASA-N 486.605 4.498 30 1 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455.514 4.107 30 1 JIEF COc1ccc([C@@](N)(C[C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C(F)(F)F)cc1 962698423 HHMNLNKVGOTOOK-IHPCNDPISA-N 494.407 4.474 30 1 JIEF Cc1c(O)ccc2c1[C@@](c1ccccc1)(C(F)(F)C(F)(F)C(F)(F)F)N[C@H](C(=O)O)C2 963510313 PQSKJZTXFJDHSW-GUYCJALGSA-N 451.338 4.376 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)=CCC[C@@]1(C)O[C@@H]21 1857563121 GXEHQCKYEOGWBA-KDRLLFLWSA-N 484.545 4.025 30 1 JIEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@H]2C3=CCNC(N)=C3CC[C@@H]2CO)c1 2356826913 HLNPPZONYJEKCJ-NFQMXDRXSA-N 498.664 4.408 30 1 JIEF CCCCCCCCOc1ccc(NC(=O)[C@@H](NC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C)O)cc1 64415673 IHIWXSUSYPDNEP-OYMHRXSXSA-N 484.593 4.355 30 1 JIEF CCCCCCCCOc1ccc(NC(=O)[C@@H](CC(=O)O)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 64416724 BUEVNTFVIWXERB-YTIHOSAGSA-N 498.576 4.449 30 1 JIEF N#Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Br)c2nc1N 587888693 MKXRLDJHJJJSBQ-UHFFFAOYSA-N 488.172 4.468 30 1 JIEF 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CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1 45338593 OGUUDCBPGBXZHI-KRWDZBQOSA-N 468.804 4.015 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nnc(CNC2CC2)o1 587879681 ZNHNLCPPEMKDTO-UHFFFAOYSA-N 455.345 4.006 30 1 JIEF C[C@@H]1C(=O)C2=C(C[C@H]3OC(=O)[C@@]24CC[C@H](OC(=O)c2ccc(O)cc2)[C@H](C)[C@@H]34)[C@@H]1c1ccoc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c3c(cc(OC)c(OC)c3O)[C@@H]2C[C@H]1CC1=C2C=C(OC)C(=O)C=C2CCN1 2356748440 FYOKGHATLLPUPW-UQNRQAKVSA-N 480.605 4.032 30 1 JIEF COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc(C#N)cc23)cc1Cl 13834365 NUFDKFWFTUHDSA-UHFFFAOYSA-N 451.958 4.374 30 1 JIEF CCOC(=O)c1c(C)sc2c1c(O)nc1c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c(=N)n12 84615622 LRVKFRTWPNFODC-UHFFFAOYSA-N 463.906 4.283 30 1 JIEF OC[C@@H]1[C@@H](c2ccc(C#Cc3cccnc3)cc2)[C@@H]2CN(Cc3ccccc3F)CCCCN12 95875463 HFZCHPKOKHWKBO-NHKHRBQYSA-N 455.577 4.045 30 1 JIEF COc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4cc(OC)c(OC)c(OC)c4)c3c2N)cc1 197846159 BXMSLNBBJUZYAC-UHFFFAOYSA-N 490.541 4.265 30 1 JIEF N#Cc1cc(Br)c2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2c1 586950632 HYWKFROITZRSEM-UHFFFAOYSA-N 474.384 4.129 30 1 JIEF COC(=O)C[C@H]1[C@@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@H]2[C@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23 685935376 CWGBIWRWBCYASK-WLYZSHCMSA-N 452.547 4.217 30 1 JIEF biogenic,in-vitro C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc2ncccc2c1 1911578898 YZMJBAUVLULFCC-UVVTZAAOSA-N 483.564 4.482 30 1 JIEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12 2356537558 WWGOIVPUMCQHHF-DISYYVGZSA-N 476.566 4.139 30 1 JIEF C=C(CC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO)C(C)C 2356625810 ANZRUGAHTJXGKL-BDHRCDLTSA-N 462.671 4.182 30 1 JIEF Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C#N)c23)cc1 13776631 XUWRMPXJGPIVPY-UHFFFAOYSA-N 462.513 4.375 30 1 JIEF Cn1cncc1[C@H](OCc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1)c1ccc(C#N)cc1 28385664 HTFGYEUMDFBWTG-RUZDIDTESA-N 455.905 4.274 30 1 JIEF O=C(Nc1nc([C@@H](Cc2ccccc2)C(=O)NO)cs1)c1cccc(COc2ccccc2)n1 28459629 SHGKPNDEAARIND-HXUWFJFHSA-N 474.542 4.201 30 1 JIEF CCCCCCCc1cccc(C/C=C/[C@H](SC[C@@H](N)C(=O)O)[C@H](O)CCCC(=O)O)c1 43278966 UKJRXQCQNQVMFR-ILANDGSBSA-N 465.656 4.428 30 1 JIEF CCOC(=O)[C@H]1C(=O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccc(OC)cc1 169689104 YFFUOGMVSOXLLY-GQWILHQBSA-N 499.541 4.124 30 1 JIEF COc1cc2c3c(c1)O[C@](c1ccc(N(C)C)cc1)([C@H](C)/C=C(C)/C=C/C(=O)NO)[C@@H](C2)C3=O 587433508 RNJFOJIPXBDHKJ-NHFRPDKQSA-N 462.546 4.048 30 1 JIEF CC(C)[C@H](CO)NC/C=C1/C(=O)CC(C)(C)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587750456 UIWFAYRTZPLWAH-RSFHEPOISA-N 481.450 4.240 30 1 JIEF CS(=O)(=O)c1ccc([C@]2(CCC(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963191528 OZJTURLIWWEXGG-XNMGPUDCSA-N 474.582 4.321 30 1 JIEF O=C(O)[C@@H](CC(=O)C1(S)CCN(C(=O)c2ccccc2)CC1)Cc1ccc(Br)cc1 1772597029 ZJXCUGXJZPWMAX-GOSISDBHSA-N 490.419 4.256 30 1 JIEF C=C1CC[C@@H]2[C@](C)(C(=O)OCc3ccccn3)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 1857764020 WSUARRLGUYYNCE-SUPPGQGUSA-N 479.573 4.485 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2356671457 AASNMOOLVFBNQX-QQRNERFPSA-N 452.591 4.301 30 1 JIEF CC=CC=CC(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)C=CC=CC)=C(O)C(C)=C(O)[C@]3(C)O[C@]2(O)[C@](C)(O)C1 2356683916 GNQXCUKIDAXALD-OVTMDPFBSA-N 498.572 4.114 30 1 JIEF CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1 8860717 UDOUIUBVHUZUPU-HHHXNRCGSA-N 481.545 4.102 30 1 JIEF C=C1O/C(=C/I)C[C@H](c2ccc(NC(=N)N)cc2)[C@H]1NC(=O)c1ccccc1 29208850 VDFLZCNIGASUGO-FESWLXLESA-N 488.329 4.085 30 1 JIEF CC(C)(C)OC(=O)n1cc([C@H]2CN(O)C(=O)[C@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 31908509 DNTZMDPLXXVPOG-ZBLYBZFDSA-N 475.545 4.301 30 1 JIEF CCO/C(O)=N/C1=NC(=N)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(C)(C)N1 45230217 VFMHRLUWMBHUSV-UHFFFAOYSA-N 466.753 4.230 30 1 JIEF COc1ccc(C(=O)NCC2=C[C@@H]3Oc4ccccc4C(=O)C3=CN2c2ncccc2C)cc1 45298589 KSQSJFDTIKRQPS-DEOSSOPVSA-N 453.498 4.060 30 1 JIEF CCOc1ccc(CCNc2ncc(C(=O)N(C)CC)c(-c3ccc(C#N)cc3)n2)cc1OC 82158976 DDYWWORRDBHCJF-UHFFFAOYSA-N 459.550 4.169 30 1 JIEF N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCOCC3)n2)cc1C(F)(F)F 103211733 MOJSATXADDSBSO-UHFFFAOYSA-N 494.437 4.078 30 1 JIEF CCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1 114160141 HOIZXROHJHUMPD-ZDUSSCGKSA-N 493.511 4.323 30 1 JIEF CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12 137290228 HLJKMMPNBJAFSQ-YHAQYWKWSA-N 494.632 4.005 30 1 JIEF C=CC(C)(C)c1ccc2c(c1)[C@]1(C)C[C@H]3C(=O)N4[C@@H](C[C@@]5(C)c6ccccc6N[C@@H]45)C(=O)N3[C@@H]1N2C 140994810 RZPNKKNLQFDQDB-MBFGZKPMSA-N 482.628 4.109 30 1 JIEF CCCCC(=O)O[C@]1(C(=O)OC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 253703068 NODYETYKCKBXLC-MUEVUXIHSA-N 476.585 4.248 30 1 JIEF Cc1ccc(Cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c([N+](=O)[O-])n2)cc1 587885374 FUNOXDYEUOJAOF-UHFFFAOYSA-N 457.317 4.165 30 1 JIEF CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C(N)=O 1772582342 FCHAXAQFWFKEDF-HXUWFJFHSA-N 486.450 4.126 30 1 JIEF Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc3ccccc3c2)cc1 1857631727 LPRCZSRYHYIVQZ-AZPGRJICSA-N 493.610 4.086 30 1 JIEF C[C@@H]1C(=O)C2=C(C[C@H]3OC(=O)[C@@]24CC[C@H](OC(=O)c2ccc(O)cc2)[C@H](C)[C@H]34)[C@@H]1c1ccoc1 2356510167 PEOXODGBZUAOSU-FXFGLXFDSA-N 462.498 4.171 30 1 JIEF N#Cc1cnc2c(Br)cc(NC[C@H](O)CO)cc2c1Nc1ccc(F)c(Cl)c1 14977420 GBWAKUBDAHZEBU-ZDUSSCGKSA-N 465.710 4.170 30 1 JIEF O=C1c2ccccc2[C@](OCC#CCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66111916 XNNCRNSRGHHNHI-RUZDIDTESA-N 462.889 4.118 30 1 JIEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1cccnc1OCCO 96176522 PYZKOLZARBSLDV-NRFANRHFSA-N 462.502 4.228 30 1 JIEF Cc1cc2c(c(=O)o1)[C@H]1O[C@@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3cc(C#N)ccc31)O2 102801070 WACVCCLUMZOBKI-CUBQBAPOSA-N 482.492 4.037 30 1 JIEF N#C[C@@H]1CN(C(=O)OCCCc2ccccc2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 205029749 BFPHYLMOMAPTIS-AUSIDOKSSA-N 490.539 4.021 30 1 JIEF CC(=O)O[C@@H](C[C@H]1OC1(C)C)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1 2356338107 NBDCCCXWGUCCCA-LOSJGSFVSA-N 451.563 4.483 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2C[C@H](C)[C@@H]3[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 2356438479 HPXDQBYDTJMQHA-SKIGATGTSA-N 482.573 4.417 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@]45C[C@@H]4CC(=O)[C@]5(C)[C@H]3CC[C@@]21C 2356455401 RWZUJIPMFKTTKN-VWKIIFAUSA-N 454.607 4.072 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2[C@H](O)CC3=C4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]32C)C1 2356588371 RXBMJLOBDBSDOF-WEDDFTOXSA-N 452.591 4.348 30 1 JIEF COc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1COc1ccccc1[N+](=O)[O-] 663006 KUEMSTWMEDTRFJ-YDZHTSKRSA-N 475.910 4.148 30 1 JIEF CCOC(=O)N1c2ccccc2[C@@H]2O[C@@H]2[C@@H]1C#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1 26278403 SKEZRDWARCZHDJ-HZFUHODCSA-N 497.572 4.349 30 1 JIEF Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCn1ccnc1 40566042 GWHRAAIHKDKRTQ-LGUFXXKBSA-N 450.296 4.388 30 1 JIEF CC(C)(C)C(=O)Nc1cc(CN=O)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889707 UVCBVKAVCJQDEQ-UHFFFAOYSA-N 461.349 4.350 30 1 JIEF Nc1nc(C(F)(F)F)c(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891918 SISKWOAIYNTSOE-UHFFFAOYSA-N 481.099 4.462 30 1 JIEF N#Cc1c(I)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894875 FROUJHMBRPIEAI-UHFFFAOYSA-N 469.109 4.180 30 1 JIEF C=C1[C@H]([C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccco3)OC(=O)[C@@H]3O[C@@]132 2356456982 YVVFWLGQYMTNKT-HDIPXLQTSA-N 472.578 4.354 30 1 JIEF C=C(CCC(=O)OC)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356460546 ZSPWZRQMOUBMNW-CMOMLHMOSA-N 468.590 4.351 30 1 JIEF C=CCN1C=C([C@](O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)[C@H]2C=CN(C)C(=O)[C@H]21 2356688478 BEFMKOFKWNWBAH-JHMXWDHMSA-N 498.480 4.271 30 1 JIEF C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccncc2)cc1 13908740 QWRDGVGHRRQPHC-ZVMZLPNLSA-N 461.543 4.462 30 1 JIEF COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCN1CCOCC1 28952911 YAOFOVYWIFNOKW-XUZZJYLKSA-N 458.562 4.184 30 1 JIEF CCOC(=O)[C@@H](C#N)c1c(Cl)c(Br)nn(Cc2cccc3ccccc23)c1=O 73258367 TVYVEHIMMOXTDR-HNNXBMFYSA-N 460.715 4.031 30 1 JIEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(NC(C)=O)c2)cc(Cl)c1O 96913598 HXTFFJFXEGYQTI-UHFFFAOYSA-N 466.929 4.330 30 1 JIEF Cc1cnc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1 103278215 HEQXYQJRXHSDHG-HBUOLCFLSA-O 465.618 4.103 30 1 JIEF Cc1ccc(NC(=O)NCC(F)(F)F)cc1-c1cnc2cc(C#Cc3cncn3C)ccn12 139671525 ABWKRQRPDOZVDN-UHFFFAOYSA-N 452.440 4.127 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)NCC(F)(F)F)c1 587893207 XABPLJRCRQHGBC-UHFFFAOYSA-N 458.267 4.388 30 1 JIEF N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4nnc(O)c5ccccc45)cc(F)c3F)CC2)cc1 1857749277 HLUAOAJVVJSGIK-UHFFFAOYSA-N 485.494 4.038 30 1 JIEF CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(O)=C5C(=O)N[C@H](CCCNC(=O)CC=C[C@H]4[C@H]3C=C[C@@H]21)C5=O 2356343586 SKDZCWQTNXDRSN-UDIFPEJESA-N 478.633 4.015 30 1 JIEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O 2356453630 FAURBWKEJUPDDS-VXGQDAKQSA-N 473.683 4.299 30 1 JIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(O)C[C@H](C)OC(=O)[C@H]4[C@@H]3C2=CO1 2356505538 ICFWHHFUXCQUBQ-RBZNXEHPSA-N 460.954 4.454 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CCC5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356732213 GHPNNGXAFJHTRF-VDINIQEHSA-N 454.607 4.428 30 1 JIEF CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(C(=O)NCc3ccc4c(c3)OCO4)cc(C#N)c21 71341158 NIWFPORMVLNOEI-MHZLTWQESA-N 489.528 4.050 30 1 JIEF CCCCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1 103270667 OMQZZHLEEJJLOI-DEOSSOPVSA-N 467.610 4.117 30 1 JIEF O=C1C[C@H]([C@](O)(C(F)(F)F)C(F)(F)Cl)CC[C@H]1[C@](O)(C(F)(F)F)C(F)(F)Cl 105512975 AGMRKTJBFHLLHW-SJNFNFGESA-N 463.095 4.222 30 1 JIEF C=C1CC[C@H]2[C@@H](/C(O)=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CCC)[C@@H]3[C@H]1OC(C)=O)C2(C)C 238780242 AHNFUCHNSXNMSD-IGONMUMCSA-N 462.583 4.040 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2noc([C@@H]3CCCN3)n2)c1 587881804 CCGZYDJZBQCUKQ-FQEVSTJZSA-N 455.345 4.178 30 1 JIEF C[C@]1(C=O)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)c[n+]3[O-])[C@]2(C)CC[C@H]1O 1772604141 IDPBXTNLHGAFED-RZDOUPJZSA-N 451.538 4.301 30 1 JIEF COc1cccc(-c2nc(S[C@@H](C(N)=O)c3nc(-c4ccc(C)cc4)cs3)nc(O)c2C#N)c1 1857637643 OFLQJDBINPIFIR-FQEVSTJZSA-N 489.582 4.480 30 1 JIEF COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 2356636417 HWSDLRGLVXYFFH-SYEROIMDSA-N 486.605 4.496 30 1 JIEF CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 13760518 FUJPJAUUBOEUNG-DDNRCTTBSA-N 458.542 4.423 30 1 JIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nn(S(=O)(=O)CCCC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 26183331 BHQYNLBMZCZXAV-NVDAZVGFSA-N 458.668 4.183 30 1 JIEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 82230798 ZAJAYVXYTSXGEL-QJKUZERASA-N 459.564 4.142 30 1 JIEF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2nc(C#N)c(C#N)nc2[nH]1 587118376 MXWLMTAPJLFMKI-VIFPVBQESA-N 483.483 4.425 30 1 JIEF CCOC(=O)[C@@]1(CC(=O)c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732385 LKXUKSVRMOZWPX-XMHCIUCPSA-N 459.315 4.025 30 1 JIEF O=C1C(NCc2ccccc2)=C(Cl)[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc21 962920882 MYCOGMOGOCNUJY-LVXARBLLSA-N 462.908 4.105 30 1 JIEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(C2OCCO2)cc1)c1cccc(C#N)c1 963639378 VAAHXJFIIMYSQN-XDBZFTIUSA-N 456.542 4.447 30 1 JIEF O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95873745 WYEAORYGKBQIID-XQKNLLDYSA-N 464.609 4.080 30 1 JIEF COc1ccccc1C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CCC(F)(F)F)C[C@@H]23)cc1 95875692 QKINXIGIIZMJGG-GNKBHMEESA-N 472.551 4.272 30 1 JIEF CCCN(CC1[C@H]2COC[C@H]12)c1c(OC)nn2c(-c3c(OC)cc(C#N)cc3OC)csc12 100626703 MCMQBAVCXXNMTN-IAGOWNOFSA-N 468.579 4.069 30 1 JIEF CC(=O)OC[C@@H]1O[C@@H](CCO/N=C/[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O 169357143 PWCATWAWHLLHOU-PIWJBDKGSA-N 475.582 4.075 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)([C@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587763035 WWISSAQKMOHMGE-VWVPQACVSA-N 452.368 4.488 30 1 JIEF COC(=O)C(=O)C[C@]1(c2cccc([N+](=O)[O-])c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188524 KBPDWHNKBODEQZ-SQHAQQRYSA-N 469.497 4.094 30 1 JIEF Cc1cccc2c1[C@](C)(c1cnc3c(C#N)cnn3c1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841074 GRBCPLDOXIIRHH-BCHFMIIMSA-N 475.549 4.118 30 1 JIEF C=C1CC[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(=O)C=Cc4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@@H]1O)C2(C)C 2356346526 SXGKGXOUXRBQMQ-BFUWTIKNSA-N 464.602 4.497 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2C[C@H](C)[C@@H]3[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]21C 2356438480 HPXDQBYDTJMQHA-UWESBRRNSA-N 482.573 4.417 30 1 JIEF Cc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 104384428 ZDHUGFUZDDLUKS-IZJXJSPOSA-N 457.530 4.027 30 3 JIEF CC1(C)C[C@H](NC(=O)c2ccc(C#N)cc2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 12531569 MOXFVMGFABVDEX-XQVMISGQSA-N 451.611 4.027 30 1 JIEF biogenic CCCC[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H]([C@](C)(O)C(=O)O)CC[C@]4(C)[C@H]3C2)C1=O 84724030 YXOBNVBCJLFHEA-POXWWEOHSA-N 474.594 4.124 30 1 JIEF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(C#N)cc3)ccc1N[C@H]2CO 95877614 XZQJCCSHERLIFJ-CVJWPJSTSA-N 459.571 4.072 30 1 JIEF COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cc(C#N)cc34)c2)cc1F 114346921 LEHCYRJRVRAZPB-CQSZACIVSA-N 484.491 4.173 30 1 JIEF Cc1nccc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 202386010 SMGHDJWIUXHKDV-UHFFFAOYSA-N 471.992 4.008 30 1 JIEF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)/C(S)=N/C)CC1(CCCCC1)O2 299885094 UXYZJOOKMOJLPM-TUNNFDKTSA-N 489.682 4.110 30 1 JIEF CC(=O)N1C[C@H](C)C[C@@H]2O[C@]3(CC[C@@H]4C(=C3C)C(=O)[C@@H]3[C@@H]4CC=C4C[C@H](O)CC[C@@]43C)[C@@H](C)[C@@H]21 2356337996 JZUCJYFWBDCEME-WGXSZSOOSA-N 467.650 4.440 30 1 JIEF C[C@@]12C#CCCC(=O)O[C@H](C1)[C@H]1[C@@](C)([C@@H](O)CC[C@]1(C)C1CCCCC1)[C@]2(O)CCC1=CC(=O)OC1 2356350394 BNVJWRACZUADGY-BGJPOLJZSA-N 498.660 4.464 30 1 JIEF COc1cc(O)cc(CC(C)=O)c1C[C@H](C)C(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@@H](C)[C@@H](C)O 2356700584 BGHJKGLKXACHPT-XRULBBBTSA-N 458.595 4.395 30 1 JIEF COC(=O)C[C@@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@@H]1CC[C@]2(C)[C@H](c3ccoc3)C[C@H](O)[C@@]23O[C@@]13C 2356726766 VJASMSZGDVKDJA-ABNHQNTJSA-N 472.578 4.149 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1C[C@H]3O)[C@@H](C)C(=O)O 2356739500 FNVQVQLJUASNQK-JYYBDMRISA-N 488.665 4.130 30 1 JIEF O=C(O)C(=O)/C=C(\O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 101032250 DDXRIGHXEPPAAI-QPEQYQDCSA-N 450.683 4.000 30 1 JIEF CC1=C(CO)C(=O)O[C@@H](/C(C)=C2\[C@@H](O)C[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 138121323 XYLFHJKJMUUGTA-VURQOZOWSA-N 452.591 4.206 30 1 JIEF CCCCCCC(=O)N1CC(=O)/C(=C(\CCCOc2ccccc2)NCCCOC(C)C)C1=O 169310889 WVQYYCDVFPTCLP-RWEWTDSWSA-N 472.626 4.413 30 1 JIEF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(C#N)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 299849947 ZKRFKSBOXQLHKK-MVERNJQCSA-N 457.461 4.012 30 1 JIEF O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3n[nH]c(-c4ccccc4)c3c2)c1F)c1cccnc1 473130580 KTIRIPLXMLHBBU-UHFFFAOYSA-N 487.491 4.499 30 1 JIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)cc1Br 587877584 CCOWULPSGWVDGF-UHFFFAOYSA-N 457.151 4.484 30 1 JIEF COc1cc(NC(=O)c2ccc(Cl)c(C#Cc3cc(-c4cnn(C)c4)c[nH]c3=N)c2)cc(OC)c1 1857585072 YNRTWOSWTFNLSL-UHFFFAOYSA-N 487.947 4.217 30 1 JIEF C=CC(=O)N(C)c1cc(Oc2ccccc2OCCn2ccc(O)nc2=O)c(C)c2cc(C#N)ccc12 1857614093 OFTCTICPJPOVAI-UHFFFAOYSA-N 496.523 4.302 30 1 JIEF C=C[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C[C@@H]1C(=C)C 2356615212 ZPOOSVJZTRZXBU-STZWBWMLSA-N 480.598 4.118 30 1 JIEF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2cccc(C#N)c2)no1 61895537 JJAZSYDCBQFDOY-IBGZPJMESA-N 460.538 4.197 30 3 JIEF CC(C)c1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 13436311 TVIRTWMMZYUJOB-INOCPDNRSA-N 472.585 4.306 30 1 JIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1 20560974 YGPYLLVFMMYZSG-HTYFPPMKSA-N 457.523 4.197 30 1 JIEF CO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21 29128964 DDPFMTCKLODLQM-GKBBYZSKSA-N 458.606 4.121 30 1 JIEF CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C 38140037 DDBPETVFTOPHDM-XXTHSBEZSA-N 475.626 4.051 30 1 JIEF COc1ccc(-c2nnc(N/N=C/c3ccc4c(c3)OCO4)nc2-c2ccc(OC)cc2)cc1 96935224 MDLHSLNTPGPLCE-VULFUBBASA-N 455.474 4.398 30 1 JIEF NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(C#CC4CC4)cn3)ccc2F)C[C@@H](C(F)(F)F)O1 218661037 PIQHHBYCBNFASS-SIKLNZKXSA-N 478.421 4.065 30 1 JIEF CCCn1cnc2cc(C(=O)OC)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888527 JKTUPKYBHQOFMR-UHFFFAOYSA-N 458.345 4.250 30 1 JIEF Cc1cccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](C#N)CCc2ccccc2)c1 621428603 FSKJCTRTOIZHBQ-DQEYMECFSA-N 461.512 4.256 30 1 JIEF Cc1cccc2c1[C@@](C)(c1cnc3c(C#N)cnn3c1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841075 GRBCPLDOXIIRHH-NIYFSFCBSA-N 475.549 4.118 30 1 JIEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(F)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857758009 GZXNRTKZTNVUTK-AOSYJPCNSA-N 454.494 4.301 30 1 JIEF N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CC[C@@H](NCc3cncn3C2)C1=O 13473913 BDXLTTUQHGMFEE-RUZDIDTESA-N 461.525 4.471 30 1 JIEF Cn1cncc1[C@H](OCc1c(-c2cc(F)ccc2F)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587368 PTTLMXCKVOMVSG-RUZDIDTESA-N 471.467 4.114 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(-c2ccc(Cl)cc2)c1 95582614 DQOYLDDYHUSCMC-UHFFFAOYSA-N 457.924 4.447 30 1 JIEF O=C(CCCCCCCOc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1)NO 103224833 UNSHMTJYOAYQCX-UHFFFAOYSA-N 470.595 4.420 30 1 JIEF CCCCCCC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 103270665 PZNDHJXTGNVVHT-HSZRJFAPSA-N 453.583 4.075 30 1 JIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(N3CCN(C)CC3)cc2)N1 587766612 OMFDNFHHILNKSI-QMHKHESXSA-N 457.391 4.031 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cc(Br)c1O 587877440 KHZXUFDTUIYDOV-UHFFFAOYSA-N 458.095 4.080 30 1 JIEF COc1cc(CC#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC(F)F 587892069 KGUBLOLTRLZFGH-UHFFFAOYSA-N 453.272 4.380 30 1 JIEF 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482.529 4.285 30 1 JIEF C=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@H]2O[C@H]2[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@]31C 255201999 CGDNMHCUSPXQHB-SJAKJLSPSA-N 470.650 4.252 30 1 JIEF CCCCCn1c(=O)c2c3c(cnc2n(CCCCC)c1=O)C(=O)C1=C(C3=O)C2CCC1CC2 299838869 OMYMBIPZAKLFHS-UHFFFAOYSA-N 463.578 4.434 30 1 JIEF CCOC(=O)c1cc(C)nn1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885685 BKISXTKMPYIXIA-UHFFFAOYSA-N 470.356 4.375 30 1 JIEF C#CCCOc1ccccc1[C@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963137087 HWWYIOCSEDEWQW-SANMLTNESA-N 456.542 4.476 30 1 JIEF CCN1CCC[C@H](CCOc2ncc(-c3nc(C#N)nc4c3ccn4C)cc2C(F)(F)F)C1 1772654653 GNSXZBNLKIAKID-OAHLLOKOSA-N 458.488 4.422 30 1 JIEF C=C1C([C@H](C)[C@@H]2OC(=O)C(C)=C[C@@H]2O)=CC[C@]2(C)[C@@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@H]3CC[C@H]12 2356651428 NJHQJHDTYYVRFQ-LCKLGKGRSA-N 494.628 4.343 30 1 JIEF C[C@H]1[C@@H]2CC[C@@]3(O[C@]14OC(C)(C)[C@H](C)[C@@H]4O)C1=CC(=O)C4=CC(=O)CC[C@@]4(C)[C@@H]1C=C[C@@]23C 2356781581 IXEQCBQJCGQVRZ-IIFRYVLMSA-N 452.591 4.301 30 1 JIEF CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F 13804337 QZAATMCODLAYBP-UHFFFAOYSA-O 470.590 4.313 30 1 JIEF CC(C)=C1C[C@](CO)(COC(=O)CCCOc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O 45497525 XUTMONHBGYHWES-NDEPHWFRSA-N 462.542 4.111 30 1 JIEF C[C@H]1CN(c2cc(NS(=O)(=O)c3ccc(-c4cccs4)cc3)ccc2C#N)C[C@@H](C)N1 95598627 LSOBTYOSPYBIDV-CALCHBBNSA-N 452.605 4.274 30 1 JIEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587600444 AODXSXVZYOUENH-GLEILKSWSA-N 450.487 4.180 30 1 JIEF O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2 653851579 WXRNDKRLCQNQGX-FYDYZTLLSA-N 460.877 4.325 30 1 JIEF CC(=O)Nc1ccc(-c2ccccc2)c(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)n1 1772656578 JUMHMLNVFHEBSN-VGOFRKELSA-N 469.545 4.354 30 1 JIEF COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCC(=O)NO 1857579750 NIWIFBDKKYPHJV-PKNBQFBNSA-N 473.522 4.062 30 1 JIEF CCCCCC[C@H](C)C(=O)C[C@@H]1C2=COC([C@@H]3C(=O)C[C@H](O)C[C@@H]3C)=CC2=CC(=O)[C@@]1(C)O 2356411352 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CSCC[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 2356486698 ANTSSEGIZVIIFB-NTZZUUETSA-N 492.682 4.005 30 1 JIEF CCCCCCCCC[C@@H]1NC(=N)N[C@]2(CCCO2)[C@@H]1C(=O)OCCCCCCCCNC(=N)N 2356864413 VULOMVZASJJUTE-MCEYFSPLSA-N 494.725 4.113 30 1 JIEF N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)/N=C(\NN)Nc2ccc(Cl)cc2)cc1 6010074 KREBXXOPVOEKKF-UHFFFAOYSA-N 476.345 4.277 30 1 JIEF CC(C)=NNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-] 13726514 FXEKYXNHJDVDPK-UHFFFAOYSA-N 450.521 4.311 30 1 JIEF CCCCN/C(N)=N/C(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC 49937604 XMGKZNIQVHOEDQ-UHFFFAOYSA-N 450.352 4.227 30 1 JIEF CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3ccccc23)cc1 64550043 CROLZPFWFZDPNN-DEOSSOPVSA-N 476.577 4.099 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(I)c2cn[nH]c2c1 587895304 ODDVYTUNTIGGGN-UHFFFAOYSA-N 484.124 4.185 30 1 JIEF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963202161 HUUMEWDKPFENMC-PNIUZAESSA-N 485.609 4.288 30 1 JIEF 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CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CCC5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 238737525 GHPNNGXAFJHTRF-HZRISEJCSA-N 454.607 4.428 30 1 JIEF COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21 299854753 BFHJSGIUHSWCJX-UHFFFAOYSA-N 467.930 4.198 30 1 JIEF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(CC#N)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N32)C1 962667359 NNYIJZOBYXCOIN-MHBGZZOHSA-N 478.593 4.089 30 1 JIEF Cc1nn(-c2ccccc2)c(N=CN(C)C)c1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962667455 NYKAEDPXZWKCRW-CUBQBAPOSA-N 482.588 4.138 30 1 JIEF CC[C@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O 2356472336 TURMFSNDIZERMD-XUARPBKDSA-N 459.583 4.227 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(O)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1C[C@H]3O)[C@H](C)C(=O)O 2356646514 FPSUTNLGRMMQOR-AJQSFOBYSA-N 486.649 4.483 30 1 JIEF O=C1C(=O)N(CCCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Br)cc1 100586957 ASLPYLMOUXIJKO-HVESIFNPSA-N 495.167 4.016 30 3 JIEF C/C=C(/C)C(=O)[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@]1(C)O)OCO3 49034519 KBYDHOPBQPIANF-OQJDONTRSA-N 484.545 4.376 30 1 JIEF C[C@@H](OCc1ccccc1)OC(=O)[C@H](C)N/C=C/C=N/[C@@H](C)C(=O)O[C@H](C)OCc1ccccc1 101923930 VGLSTKBYJHBXAQ-XPOFCRFDSA-N 482.577 4.150 30 1 JIEF CCOC(=O)c1nn(C(=O)c2cccc(COc3ccccc3Br)c2)c(OCC)c1C#N 587877135 YTQFIZDROZBLCW-UHFFFAOYSA-N 498.333 4.360 30 1 JIEF CCOCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881493 ZKZYKTIVZQZKCI-UHFFFAOYSA-N 451.306 4.027 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1 587883821 ZKHPFMBQHNCZPU-UHFFFAOYSA-N 477.347 4.433 30 1 JIEF CS(=O)(=O)c1cc(Br)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896927 XROKDXDSPRYWMZ-UHFFFAOYSA-N 489.218 4.064 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cnc(I)c(I)c1 587918032 YMJPLVJVDWAXOC-UHFFFAOYSA-N 495.485 4.353 30 1 JIEF CC(=C[C@@H]1C[C@H](C)C(=O)O1)[C@@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]3O[C@@]132 2356323659 DBCOZDMIVDWFEY-RQTSHGNASA-N 496.644 4.340 30 1 JIEF C[C@H]1CCC=C2C(=O)C3=C(C[C@@]21C)[C@@](O)(CO)CC[C@@]3(CO)C1=CC(=O)C2=CCC[C@@H](C)[C@@]2(C)C1 2356347853 ZXTFCVATBJFEBU-ITKDWFARSA-N 480.645 4.376 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(C3=CC[C@H](c4ccoc4)[C@@]31C)[C@H](O)[C@@H]1OC[C@]3(C)C=CC(=O)[C@@]2(C)[C@@H]13 2356485004 PCOIBLURWHFKMR-AOQNJELQSA-N 466.574 4.199 30 1 JIEF CC[C@H](C)C(=O)C1=C(O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@](C)(O)C2)C(=O)[C@](C)(CC=C(C)C)C1=O 2356530689 QCZFZWDBZKCYMB-WQHXAXPYSA-N 460.611 4.237 30 1 JIEF COc1cccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2O/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c1 13815142 AHQFRLVRGMRTIK-RPWUZVMVSA-N 483.542 4.377 30 1 JIEF CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 213013545 URGYPDKRIKINRO-SONWIMMPSA-N 481.637 4.319 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CCC3=C4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 255197708 BCLIJRAYKVXPHA-IMXSKIRMSA-N 452.591 4.348 30 1 JIEF C[C@H]1C[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C 255263841 RXCZYUYRSCOXSS-NIWYTSODSA-N 456.623 4.316 30 1 JIEF CCOC(=O)C(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336235 MMXDEQAYPODBLG-SQHAQQRYSA-N 473.456 4.180 30 1 JIEF C[C@H](Nc1nc(N)nc(Cl)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 653887041 ZQJYJSACBKJFQX-NSHDSACASA-N 452.305 4.109 30 1 JIEF CNC(=O)c1cc(C#N)ccc1[C@H]1C(C(C)=O)=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772643734 ZVNNLPFVYXYPHV-NRFANRHFSA-N 470.451 4.413 30 1 JIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H]([C@H](C)CO)CCC(=C)[C@H]23)[C@](C)(OC(=O)[C@@H](CC)OC(=O)CCC)CCC1=O 2356799218 UDMISXPURWFFNJ-GYCJJEBSSA-N 490.637 4.314 30 1 JIEF CCCCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84687213 FTPXMIJDCNEVPN-OAQYLSRUSA-N 450.620 4.371 30 1 JIEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccon2)cc1C#N 95580894 ZDVCEGWSAUVYJA-UHFFFAOYSA-N 455.883 4.193 30 1 JIEF O=C(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95873740 WYEAORYGKBQIID-ATNBEAFSSA-N 464.609 4.080 30 1 JIEF CC(C)OC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 118934050 HTTPZAAVOWQBER-QIOYLEJVSA-N 452.591 4.484 30 1 JIEF CC(C)CNc1nc(C#Cc2ccccn2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 199115537 KMOSUOINFHEGLX-UHFFFAOYSA-N 450.546 4.151 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 255208664 DZSFTVFZQVZQIU-GRVDMYODSA-N 454.607 4.142 30 1 JIEF C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)c1[nH]c2cc([N+](=O)[O-])ccc2c1O 587646572 VLZSBHONVHLPQE-ZVVQFJSPSA-N 496.535 4.196 30 1 JIEF COc1cc([N+](=O)[O-])c(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878293 WJEQNCZLMNAYDZ-UHFFFAOYSA-N 472.122 4.383 30 1 JIEF Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881252 JHQYBGOLHRPBAX-UHFFFAOYSA-N 457.317 4.415 30 1 JIEF 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COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N(C)Cc4ccccc4)O3)nn2)cc1 40414270 KLPKSBAIDCSHIY-BWLGUYNBSA-N 486.616 4.480 30 1 JIEF CN(C)S(=O)(=O)c1ccccc1N1CCC(N(c2ccc(C#N)cc2)c2cccnc2)CC1 103303240 BBBIOQXWVKFUKH-UHFFFAOYSA-N 461.591 4.011 30 1 JIEF Cc1cc(C)c(-c2nc3c([nH]2)C[C@@H](O)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150232044 QLLRNSSDBHSWEE-QFIPXVFZSA-N 454.574 4.435 30 1 JIEF CC(C)(C)OC(=O)NCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885365 ZTUWOJHGIQIRCU-UHFFFAOYSA-N 475.372 4.411 30 1 JIEF CCOC(=O)[C@@]1([C@H](C#N)c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955478 KWPHNUYNLROTEJ-YKSBVNFPSA-N 458.480 4.423 30 1 JIEF C[C@@H]1C=C([C@@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C 2356402768 PQAWRRWHXZDBCD-NRFYSUQVSA-N 452.591 4.409 30 1 JIEF C=C1[C@H](O)[C@H](OC(=O)c2ccccc2)[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)=CCO 2356446130 ZBHRERABGSTQPS-MVUFADCHSA-N 456.579 4.375 30 1 JIEF 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O=S(=O)(c1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1)C(F)(F)F 587120557 OXTUUOOSHNUIIC-UHFFFAOYSA-N 452.258 4.284 30 1 JIEF COC(=O)[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 2356758797 ITVNVSDNTMQIKZ-PVHKWFGFSA-N 482.573 4.418 30 1 JIEF CCCCCCCC=CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 2356875664 ZSRAQZQVQQJSKM-JWQCQUIFSA-N 464.606 4.443 30 1 JIEF C=CCN(C)C(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841021 LOYDRRJEOCNYIZ-XXRFDWDESA-N 483.678 4.205 30 1 JIEF biogenic CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@@H]1C2=O 13473918 WLEUBRYSZJGDFY-AREMUKBSSA-N 463.541 4.342 30 1 JIEF COc1ccc(/C=C/C(=O)C(/C=C/CO)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 101050423 GOAKTBZUQHMSSU-MPLYEGSFSA-N 452.503 4.377 30 1 JIEF C#Cc1cccc(NC(=O)c2ccccc2C(=O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1F 225841613 LSOISAZJNZEZLX-UHFFFAOYSA-N 456.433 4.345 30 1 JIEF N#Cc1cc(Br)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587119598 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COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H](CO)N3)c1 95668295 FAGYITCTOVFOOS-PZFKOMAXSA-N 452.554 4.014 30 1 JIEF CC(C)=CCC/C(C)=C\CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12 137290280 HLJKMMPNBJAFSQ-UNRWDDJASA-N 494.632 4.005 30 1 JIEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@](C)(O)[C@H]1C[C@@H]3O)[C@@H](C)C(=O)O 255271855 UPCGWWQEYSWYOT-BUOIOREZSA-N 486.649 4.483 30 1 JIEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587823050 OBCAVGVBRSFZFE-QCPUYCGNSA-N 452.364 4.405 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCSC2=S)cc1 587897998 ASBGBVQROHMYRO-UHFFFAOYSA-N 463.411 4.178 30 1 JIEF COc1cc2c(cc1OC)[C@@]1(CCCOc3ccc(B4OC(C)(C)C(C)(C)O4)cc31)N(C)[C@@H](C)C2 962560574 CTOFMHGKDQNPCW-XDBZFTIUSA-N 479.426 4.296 30 1 JIEF CN1C(=O)C[C@H]2CN[C@](CCCC3OCC(C)(C)CO3)(c3cccc(C#N)c3)c3cccc1c32 963031931 OZRNAAROOLKXPA-WTYVLRPYSA-N 459.590 4.425 30 1 JIEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CC#N)c1ccccc1OCC(F)F 963147721 RTVWRXBQSIWOCY-NYHFZMIOSA-N 479.505 4.191 30 1 JIEF COc1ccc(Cl)c2c1CCNC21C=CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C1 963257141 ICEORUQURFMWNE-UHFFFAOYSA-N 455.858 4.100 30 1 JIEF CNCc1cc(O)cc2c1[C@H]1C=C[C@H]2C#C[C@H]2[C@](N)(CCO)[C@H]3CC[C@@]2(OC3(C)C)[C@H]2CCC[C@H]1C2 2356571935 JTWWCQUCYJULHQ-DUMFBYHGSA-N 490.688 4.326 30 1 JIEF C=C(CC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356625813 ANZRUGAHTJXGKL-UEDXTRBMSA-N 462.671 4.182 30 1 JIEF COCCN1C(=O)c2ccccc2[C@H](/C(O)=N/C[C@@H]2CCCO2)[C@H]1c1cn(C)c2ccccc12 9560958 KXNDSDDZFVPBSU-RIEVBORMSA-N 461.562 4.241 30 1 JIEF COC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 224567588 JMPJLJZXWHGIRZ-JOCHJYFZSA-N 469.419 4.350 30 1 JIEF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C=NOCc3ccccc3)nc1-2 587190737 QFOHDKNEXFCYAP-UHFFFAOYSA-N 493.506 4.037 30 1 JIEF C#CCN(Cc1nc2ccc(CCO)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193196 DYVVQIYOCHZRIW-UHFFFAOYSA-N 451.526 4.482 30 1 JIEF O=C1CCC(C(=O)O)(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883675 SBIWZYKKDWOCAY-UHFFFAOYSA-N 458.341 4.169 30 1 JIEF Nc1c(Br)cc(C(F)(F)F)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl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c1nn(C)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 95580995 DAMMXKKJKVITHA-UHFFFAOYSA-N 451.533 4.317 30 1 JIEF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC5=C[C@@H]6C[C@H](CN7CCCC[C@H]67)[C@@H]54)[C@H]3[C@@H]3O[C@@]132 103945380 AHGFEENRNMOJAP-JNJAIXPTSA-N 480.693 4.407 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118927079 IZNYGGIUGIZTBU-MCMIQRFLSA-N 452.591 4.158 30 1 JIEF CC(=O)O[C@@H](C[C@@H]1OC1(C)C)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1 166703362 NBDCCCXWGUCCCA-IXYMZTLPSA-N 451.563 4.483 30 1 JIEF biogenic,in-vitro CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(C#N)c4[nH]2)cn3C2CC2)CC1 587172889 OUDQCBNIJVPPSM-UHFFFAOYSA-N 456.525 4.032 30 1 JIEF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccccc1Br)(c1ccccc1C#N)NCC2 962928590 SCMJLDVVFIZPHF-VWLOTQADSA-N 460.375 4.460 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(C#N)cc1)C(F)(F)F 963138301 GGDWLXOHLSJVOP-KUHUBIRLSA-N 453.442 4.067 30 1 JIEF C=C[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C[C@H]1C(=C)C 2356615211 ZPOOSVJZTRZXBU-MBTAFHKOSA-N 480.598 4.118 30 1 JIEF N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)OCc3ccccc3CC(F)(F)F)CC2)cc1 13444526 ASUWZCFQGVUVGX-UHFFFAOYSA-N 497.521 4.362 30 1 JIEF N#Cc1ccc2cc1Oc1cccc(c1)[C@@H](c1ccccc1)N1CC[C@H](NCc3cncn3C2)C1=O 26483756 UEBNHTSMTQUOQB-XTEPFMGCSA-N 475.552 4.389 30 1 JIEF CC(C)Oc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 96176202 LDTYCPIQHHHNCK-UHFFFAOYSA-N 487.506 4.292 30 1 JIEF C/C(=N\N=C(N)N)c1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(N(C)C)cc34)cc2)cc1 96901662 ZYJIAWGCRIMLRC-ATZGPIRCSA-N 480.576 4.294 30 1 JIEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc(Br)c3)C(=O)[C@@]12C 103030817 XOQHSCCSMKRKTM-OBZJUVQRSA-N 498.329 4.443 30 1 JIEF CCOc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1OCC 115448068 RZSRFIIQUHKHCT-UHFFFAOYSA-N 484.621 4.144 30 1 JIEF N#Cc1cc(F)ccc1-c1nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2[nH]1 587157512 AJSDOARPYBPCIG-UHFFFAOYSA-N 479.454 4.212 30 1 JIEF CC(=O)c1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877452 KUMXXHIAUQKREJ-UHFFFAOYSA-N 455.135 4.375 30 1 JIEF 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30 1 JIEF C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 2356375188 UWGRWFCLGQWKPR-OCVNAGFMSA-N 478.576 4.326 30 1 JIEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](OC(=O)C=C(C)C)C1 2356387599 AAENCVOQIBUWAY-QBSHVYGLSA-N 462.583 4.457 30 1 JIEF CC(NC(=O)c1ccc(C(=O)NC(C)=C2C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356466682 PMLGGWDNKDLHNU-ZJYDQZTPSA-N 460.574 4.184 30 1 JIEF COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)C(=O)NC3=O 14944034 KDSNLSHGOJHLPI-UHFFFAOYSA-N 452.470 4.254 30 1 JIEF COC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@@]2(C)O[C@@H]2[C@H](C)[C@@H](OC)[C@@H](C)O)O1 103199262 HMHMUCAMCRPACN-DGJNZOEVSA-N 452.632 4.451 30 1 JIEF COc1cc(Cl)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc12 215511933 IUCGVOCXBQCPDU-UHFFFAOYSA-N 457.924 4.088 30 1 JIEF CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](OC=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 473135683 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30 1 JIEF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCC2 27331698 PAKVCZYVTVITSB-FQEVSTJZSA-N 464.543 4.439 30 1 JIEF O=C1/C(=C/c2cccc3ccccc23)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 36269750 LDINXOXSKGHJMD-LGWAONKBSA-N 479.576 4.372 30 1 JIEF C=CCN1CCN(c2c(Br)cccc2NC(=O)c2ccc(Br)o2)CC1 62241884 KRMXSKGWRKZWPH-UHFFFAOYSA-N 469.177 4.365 30 1 JIEF CCCCCCCS(=O)(=O)Oc1c(-c2c(CC)cc(C)cc2CC)c(=O)n2n1CCOCC2 103274640 NYGLGAYWQIAAAG-UHFFFAOYSA-N 478.655 4.459 30 1 JIEF N#Cc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c12 113504785 UPPPVANQFAMRRM-UHFFFAOYSA-N 474.395 4.023 30 1 JIEF COc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOCC1 225980020 RMODVQQXAZVOQC-UHFFFAOYSA-N 471.561 4.351 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 253915697 IYGKIJUHLXBVCF-DMGBVGEZSA-N 484.589 4.353 30 1 JIEF CCN(CC)CCNC1=C(Cl)C(=O)c2ccccc2[C@]12c1c(ccc(OC)c1OC)C[C@H](C)N2C 962575191 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471.273 4.226 30 3 JIEF C=CCN(CC#CCN(C)C(=O)c1cccn1C(=O)OC(C)(C)C)Cc1ccc(OC)cc1OC 203471164 MFXSXUXBZAUADK-UHFFFAOYSA-N 481.593 4.052 30 3 JIEF Cc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c4ccccc43)cc1C(c1ccccc1Cl)=NC2 13821135 XQDKFZYQNGLBOC-UHFFFAOYSA-N 498.999 4.347 30 1 JIEF COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)C[C@@H]2c2ccccc2)cc1OC 29128430 IFHZNCACLHUODT-RUZDIDTESA-N 497.599 4.389 30 1 JIEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2nc(/C(=N\OC)C(=O)O)cs2)c(Cl)c1Cl 40410119 VNTXQJKUJXSTBH-LFVJCYFKSA-N 486.333 4.051 30 1 JIEF CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)[C@@H](C)CC 42920539 NHPBYMFQSUHYPK-UQVNRYHBSA-N 469.619 4.338 30 1 JIEF Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12 45387760 LAJHRQQVGFRLQL-SFHVURJKSA-N 490.527 4.285 30 1 JIEF CC1CCN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc(C#N)cc2)CC1 82158686 ALRNBVZKDTZFOA-UHFFFAOYSA-N 455.518 4.228 30 1 JIEF Cc1nccnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95582251 WRVWOURXFFKMHC-UHFFFAOYSA-N 484.950 4.422 30 1 JIEF CCOC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)N(c2ccccc2)O[C@]12C(=O)Nc1ccc(F)cc12 221606567 RKYRHXVIZWODFL-ZEVJAHDQSA-N 457.461 4.217 30 1 JIEF COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 257806993 ZXYSCJISDAKHPX-FCYLYXQLSA-N 470.606 4.431 30 1 JIEF endogenous,in-man N#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587345996 QXAZPCWPCZOCTF-BRBPODBZSA-N 472.472 4.421 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)NCc2ccco2)ccc1F 587894544 ODRXPOWXHAWEJA-UHFFFAOYSA-N 459.304 4.366 30 1 JIEF COC(=O)c1scc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895947 IREARROJMOJQQN-UHFFFAOYSA-N 461.164 4.314 30 1 JIEF Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2CC(=O)N1CC[C@@]2(C)c3ccccc3N(C)[C@@H]12 653781705 QOQZHMBNBDIDES-CONSDPRKSA-N 493.631 4.395 30 1 JIEF COc1cccc([C@H](C#N)[C@@]2(C(F)(F)F)NCC3(CCOCC3)c3cc(OC)c(OC)cc32)c1 963184187 CVQSJYDDMAOJCA-RDPSFJRHSA-N 476.495 4.429 30 1 JIEF 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586952452 DOMSOFPFZMRQJO-UHFFFAOYSA-N 468.498 4.264 30 1 JIEF C[C@@]1(c2ccc(OC(F)(F)[C@H](F)OC(F)(F)F)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962926662 YPFVXZUTDKDBMA-JQHSSLGASA-N 467.337 4.492 30 1 JIEF N#Cc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCC(Cc3ccccc3)CC2)c1 2356526868 NYKVJOJAYHLLPW-GTNKKZTPSA-N 471.649 4.345 30 1 JIEF C[C@H]1C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C 2356606501 RXCZYUYRSCOXSS-YBGCGKCLSA-N 456.623 4.316 30 1 JIEF C=C(C)[C@@H]1CC[C@](C)(C=Cc2ccc3c(c2O)[C@](O)(c2ccc(OC)cc2)[C@@H](OC)C(=O)N3)O1 2356711829 BNZZZUQOYBAEPR-FOEQRGQYSA-N 465.546 4.131 30 1 JIEF CCCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@H](C(=O)OCCCCNC(=N)N)[C@H](C)N=C(N1)N23 2356803412 XBMCXSADLKSJJO-OEYYQIPYSA-N 490.737 4.283 30 1 JIEF CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 263591748 FZBBVBKQRLMBFY-MUTWBWKFSA-N 463.530 4.009 30 3 JIEF CO/N=C(\C)CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358425 VAYGJVPRZINQDX-HXTHCWADSA-N 454.523 4.069 30 1 JIEF COc1ccc(CCNc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)cc1 82151794 MJJHCMIHXCGRGQ-UHFFFAOYSA-N 472.524 4.215 30 1 JIEF COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@@H](CO)N3C)c1 95664365 ABXBVRFVZUHAFA-WWKQIGMOSA-N 466.581 4.038 30 1 JIEF C=C1[C@@H](O)[C@H](O)C[C@]2(C)[C@@H]3[C@@H]4O[C@@H]4[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]12 140284815 CGDNMHCUSPXQHB-UASVKZBZSA-N 470.650 4.252 30 1 JIEF CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCC4(CC3)COC4)c(F)c2)cn1 148775009 OSJMQBRYMOIUEH-UHFFFAOYSA-N 499.590 4.324 30 1 JIEF COc1cc2c3c(c1)O[C@@]1([C@H](C#N)C[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](O)CC[C@H]6[C@@H]5CC[C@]45O[C@H]15)[C@@H](C2)C3=O 587428855 LTWHKMKOCHFNNX-XZBGCHCUSA-N 489.612 4.466 30 1 JIEF CCOC(=O)c1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2cc1N 587886137 DRGNDIFIWWGOJO-UHFFFAOYSA-N 456.329 4.011 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2nc(C(=O)O)c3c2CCCC3)cc1 587886734 WSSZDCIZZPVHPM-UHFFFAOYSA-N 482.367 4.467 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(I)c[nH]c2c1 587894827 CGGZUDQAULJOKO-UHFFFAOYSA-N 484.124 4.185 30 1 JIEF C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@]2(O)OC 2356712103 PVCUTHKLMZNKNH-MWEZNDHXSA-N 462.586 4.497 30 1 JIEF C=C1C(=O)[C@@]23CC[C@H]4[C@H](C(=O)OC)C[C@@H](OC(=O)c5ccc6c(c5)OCO6)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 40585207 VZASNFSBVOZMKA-YXLJRGGCSA-N 480.557 4.482 30 1 JIEF N#CC1(NC(=O)[C@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)CC1 72317660 LDGOTHYJHKJQQI-GOSISDBHSA-N 495.417 4.283 30 1 JIEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13C[C@H]4CCC[C@@](C)(O1)[C@H]4[C@@](N)(CCO)[C@@H]3C#CC2 85543091 AQHZMTKLVCXMHI-YGOJWNHXSA-N 492.704 4.064 30 1 JIEF biogenic,in-vitro CCCCCCCC(=O)O[C@@H]1C/C=C(\C)C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](O)[C@](C)(O)[C@@H]24)[C@@H](C)C(=O)O[C@]31C 255273712 VQYWSYRWDGPYHG-LFLNSULPSA-N 492.653 4.082 30 1 JIEF Cc1c(Br)cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587889257 IECGPMBQKJXIJB-UHFFFAOYSA-N 457.111 4.078 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)C(Br)(Br)C(=O)N2 587899447 DEZFOJWUHAUVJZ-UHFFFAOYSA-N 456.521 4.038 30 1 JIEF N#Cc1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962674853 WGHYGUIJYIXGCW-WUFINQPMSA-N 478.508 4.405 30 1 JIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356432546 DXDKYFIPLDXNTI-VJJISEOKSA-N 498.664 4.302 30 1 JIEF CCCCCCCCC[C@H]1NC(=N)NC(CCCO)=C1C(=O)OCCCCCCCCNC(=N)N 2356812001 BHLDQMJPAZXJSY-OAQYLSRUSA-N 494.725 4.017 30 1 JIEF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1 27624998 DXSNTGMCQRLLQF-CZAOESIRSA-N 484.589 4.371 30 1 JIEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C#N)cc1 29127461 YSMAYCGTQMLFGW-CYTIEHJZSA-N 490.519 4.092 30 1 JIEF CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C 38140027 NJNAHFYVTBZQHU-GICWPUQQSA-N 489.653 4.297 30 1 JIEF N#C[C@H](c1nc2ccccc2s1)[C@@H](c1ccc(Cl)cc1)C(P(=O)(O)O)P(=O)(O)O 40380356 HKOLJMQVIOGLBH-SWLSCSKDSA-N 472.783 4.022 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1 137399049 LODKXOXSZZXSNX-XUYMRLARSA-N 452.591 4.492 30 1 JIEF C=C1C[C@@H]2[C@@H](C[C@@H]1O)[C@@H](C)C(=O)[C@H]1[C@@]2(C)C[C@@]23OC(=O)C[C@]1(C)[C@]2(C)CC[C@]12C[C@@H](C)C[C@H](CN13)O2 143684834 CLHVABNFGZQEAX-WAFNDMFJSA-N 497.676 4.451 30 1 JIEF CN(c1ccc(N=[N+]=[N-])cc1)[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169370704 ZGKLZGMAGDHXEN-QMQBBWMISA-N 473.577 4.403 30 1 JIEF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Cl)nc(C#N)c4[nH]2)cn3C2CC2)CC1 587173172 RSVYDHFMAFXFOY-UHFFFAOYSA-N 491.958 4.081 30 1 JIEF CN1CCN(c2ccc([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2)CC1 587338172 CSOIXQHTFQYRSK-IAPPQJPRSA-N 471.532 4.451 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OCc3ccccc3)C[C@H]2C#N)N1 587758673 CWHLODAFNNKMAT-SRVWHDFXSA-N 458.331 4.110 30 1 JIEF CCCCCCCCCCC[C@H](O)CCCCC[C@H](CC(=O)OC(CO)CO)OC(C)=O 2356754249 PTFDBWHWQOCTRW-XZOQPEGZSA-N 460.652 4.437 30 1 JIEF C=CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832260 WNVYCORBTMOUJU-UHFFFAOYSA-N 466.501 4.283 30 1 JIEF C[C@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O 34802685 ANWHKHTVIULFNJ-SNVBAGLBSA-N 453.351 4.365 30 1 JIEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)CCCCNC(=O)OC(C)(C)C 82064975 KGRRPINQQFHEKX-SFTDATJTSA-N 474.602 4.031 30 1 JIEF Cc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)N(C)C[C@H]1CCOC1 98185840 GYBJVVXCNPWMQZ-OAQYLSRUSA-N 488.588 4.029 30 1 JIEF N#CC1(CNc2nc(-c3cc(N[C@H]4CC[C@H](O)CC4)ncc3Cl)ccc2F)CCOCC1 261081780 BTTVMKDPXLZLII-WKILWMFISA-N 459.953 4.384 30 1 JIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc([N+](=O)[O-])c1NC(=O)C(F)(F)F 587893042 RUJAGQIBAKYCLU-UHFFFAOYSA-N 488.249 4.421 30 1 JIEF COc1ccc(N(Cc2nc(-c3ccc(C)cc3)no2)C(=O)CCCCCCC(=O)NO)cc1 1857562422 HHSCHTHOQKFPQG-UHFFFAOYSA-N 466.538 4.433 30 1 JIEF O=S(=O)(c1ccc(F)cc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 1857754620 NMKUHNALTSCROZ-UHFFFAOYSA-N 475.407 4.439 30 1 JIEF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/[C@H]2CCCC[C@H]2C)C(=O)[C@@]31C 2113140 FBNICBOQSVVXBF-GHQKMFAWSA-N 452.555 4.136 30 1 JIEF C=CCN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863659 BFXGHOJOXUBCTO-UHFFFAOYSA-N 450.340 4.196 30 1 JIEF O=C1/C(=C/c2ccc3ccccc3c2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 36269734 COXHSSWZQBEBOP-YFAGGSOMSA-N 479.576 4.372 30 1 JIEF O=C1C(O)=C(C(C#Cc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 43274160 CDCIEEHSIOBPPI-UHFFFAOYSA-N 460.441 4.437 30 1 JIEF CC(C)C[C@H](C(=O)NCC#N)c1nc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)cs1 82064267 LHLFQCGEULXDLD-HXUWFJFHSA-N 494.690 4.455 30 1 JIEF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCC#N)cc1 82210443 MSRACWPWYMECAC-OUDWPGAXSA-N 451.611 4.419 30 1 JIEF CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(I)cc3)[C@@H]1C2 169327520 JVWALUCLXYLHJN-ZFIQOTGKSA-N 459.327 4.385 30 1 JIEF CCOC(=O)[C@]1(CC(=O)c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587732380 LKXUKSVRMOZWPX-MCMMXHMISA-N 459.315 4.025 30 1 JIEF O=C(CCCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2)NO 1857627871 WNRMLAPBAGJOMY-UHFFFAOYSA-N 476.533 4.155 30 1 JIEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356479984 KWHYLSHTQBSBAP-VJGNERBWSA-N 499.659 4.277 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4c[nH]nc4c3)C[C@H]1C)C2=O 2356764900 WJSANJSZERQQQB-QVQLBTGDSA-N 453.882 4.152 30 1 JIEF COc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCCC1 114161898 LUUNJSLUFRLAFA-ZDUSSCGKSA-N 493.511 4.323 30 1 JIEF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587073183 GDGAVMFREBFYQB-QHCPKHFHSA-N 463.929 4.219 30 1 JIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C#N)c(=O)n(C3CC3)c2)(c2ccccc2O)N1 587775242 RPSXJMVLRVJVJO-SXBQZSJRSA-N 494.364 4.488 30 1 JIEF CCN(CC)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587896696 TWDMHUDNJBNTPY-UHFFFAOYSA-N 467.418 4.043 30 1 JIEF C[C@]1(c2ccc(OC(F)(F)[C@H](F)OC(F)(F)F)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962926660 YPFVXZUTDKDBMA-CGTJXYLNSA-N 467.337 4.492 30 1 JIEF C#CCCOc1ccccc1[C@@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963137086 HWWYIOCSEDEWQW-AREMUKBSSA-N 456.542 4.476 30 1 JIEF C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccc([C@@H]4NC(=O)NC(C)=C4C(C)=O)cc3)nn2)CC1 1857765467 AEDDQOVJYQDIEM-NLFFAJNJSA-N 461.566 4.377 30 1 JIEF CN(N/C=C1\C=C(Br)C=C(Br)C1=O)c1cccc(C(F)(F)F)n1 12475346 GTKONBWEDMLQSI-BQYQJAHWSA-N 453.056 4.065 30 3 JIEF CCOC(=O)C(CC(=O)N1CCN([C@@H](C#N)c2cccnc2C)CC1)(c1ccccc1)c1ccccc1 13833197 QTAOPXCZAASSDE-MHZLTWQESA-N 496.611 4.038 30 1 JIEF NC(N)=Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cn1 26166321 ZYUQYRYRZFMDJK-UHFFFAOYSA-N 450.296 4.013 30 1 JIEF Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCCC(=O)O)cccc43)cnc2n1 28465278 BAGQIJPKNANUQO-UHFFFAOYSA-N 477.528 4.013 30 1 JIEF CC(Cl)(Cl)[C@H](NC(=O)c1cccc(F)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 28866495 LXKJGURDUNZFTF-OAHLLOKOSA-N 477.249 4.028 30 1 JIEF Cc1cc(C#N)cc(Cl)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1 64540945 URBRWOCTHYUBBB-UHFFFAOYSA-N 462.941 4.282 30 1 JIEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@H](CO)NC1=O 84670617 MSZGZJISTUDEGW-ZEQRLZLVSA-N 477.649 4.167 30 1 JIEF Cc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(C3CCC3)c2n1 114160585 LQMRIAKONIBTJS-ZDUSSCGKSA-N 463.485 4.233 30 1 JIEF CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1 118533377 PLMKTSLYIHBCJD-UHFFFAOYSA-N 463.545 4.202 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OCc3ccccc3)C[C@@H]2C#N)N1 587758674 CWHLODAFNNKMAT-UVQUFPMPSA-N 458.331 4.110 30 1 JIEF COc1ccc(COc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 587887557 RYNXRLZNSRIRLT-UHFFFAOYSA-N 456.329 4.081 30 1 JIEF CN(C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1)c1ccccc1C(=O)O 587890422 FYTQVSXGALJEGB-UHFFFAOYSA-N 485.323 4.272 30 1 JIEF N[C@H](COC(F)(F)F)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891685 LWMYYNYCLLESGC-GOSISDBHSA-N 463.258 4.379 30 1 JIEF COc1cccc2c3c(cnc12)CCN[C@]31C=CC(=O)C=C1c1ccc(I)cc1 963055899 KKCDJCVADJCVLE-DEOSSOPVSA-N 494.332 4.412 30 1 JIEF C#Cc1ccc2c(c1)c1nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c1n2C 1772603776 QREMZFUHKSPFAC-UHFFFAOYSA-N 470.598 4.400 30 1 JIEF C=CCN(C)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356313924 MEWFJUCKKGFLNP-JVBRECKFSA-N 460.665 4.322 30 1 JIEF C=C1CCN([C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc21 13830562 VVTDYXPQQUPOMG-XMMPIXPASA-N 462.571 4.353 30 1 JIEF CO[C@H](COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 26379876 VEAGBQVBNXJBGI-ILBGXUMGSA-N 461.514 4.314 30 1 JIEF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2cc(C#Cc3ccccc3)cs2)NC(=O)N1 84738841 OGDWEPIWGFLETJ-HSZRJFAPSA-N 453.527 4.291 30 1 JIEF C=CCN(Cc1ccccc1C(=O)NCc1ccc(OC)cc1)Cc1ccc2c(c1C(=O)O)OCO2 95921328 WRLIFDLBMCTVHJ-UHFFFAOYSA-N 488.540 4.240 30 1 JIEF in-vitro CC[C@@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)/C(O)=C1\C(=O)CNC1=O 100303451 WIRHXGKLHQEIEM-PFUYGCSNSA-N 485.665 4.259 30 1 JIEF in-vitro CCCCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 103270663 PZNDHJXTGNVVHT-QHCPKHFHSA-N 453.583 4.075 30 1 JIEF O=C1C[C@H]([C@](O)(C(F)(F)F)C(F)(F)Cl)CC[C@H]1[C@@](O)(C(F)(F)F)C(F)(F)Cl 195515460 AGMRKTJBFHLLHW-APOSLCTFSA-N 463.095 4.222 30 1 JIEF Ic1cnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586909852 JQIMIZZTVBTRAX-SFHVURJKSA-N 453.324 4.212 30 1 JIEF CC(=O)N[C@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)c1ccc(Br)cc1 586985598 PSVNRLNRTNZVBW-OAHLLOKOSA-N 462.145 4.379 30 1 JIEF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587120790 GJMLMYNCIHCFON-UHFFFAOYSA-N 480.319 4.036 30 1 JIEF COC(=O)[C@@H]1CCCN(Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cs2)C1 587897659 NVXZOMIYFNVMRH-GOSISDBHSA-N 479.429 4.150 30 1 JIEF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1Nc1ccc2ncoc2c1 1772615844 MGEBHJVSXLZMEG-JOCHJYFZSA-N 499.506 4.016 30 1 JIEF CC#CC=CC=CC[C@H](O)C(Br)=C(C)C=CC=CC=C(C)[C@@H](O)C(C)(C)C(N)=O 2356523948 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JQABVZNFWVQJOE-UHFFFAOYSA-N 495.532 4.325 30 1 JIEF O=C1Nc2ccc(Br)cc2C1=NNC(=S)N/N=C/c1ccc(-c2ccccc2)cc1 1772646186 QHHYASZZAGNCAL-ZMOGYAJESA-N 478.375 4.271 30 1 JIEF C=C(C)[C@@H](O)Cc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(C=CC(C)(C)O)c1OC 2356486968 KGSCGYHOBURWSD-SIKLNZKXSA-N 454.519 4.077 30 1 JIEF CC(Cl)(Cl)[C@H](NC(=O)c1cccc(Cl)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1 28866428 ACWCYADVAMCRRE-OAHLLOKOSA-N 460.152 4.177 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1 82231132 HDGFSYSWUMSHOG-KBVNBTCVSA-N 469.534 4.340 30 1 JIEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3C)cc1 95877574 BAUSRZHUNOPLGY-LBNPDIFZSA-N 470.544 4.248 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1noc([C@@H]2CCCN2)n1 587879124 KBAYIZYNOQTANP-FQEVSTJZSA-N 455.345 4.178 30 1 JIEF C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccncc1 653794414 LYTLILSCQNANST-LZVJZKOXSA-N 464.961 4.161 30 1 JIEF C=CC[C@@H](C(=O)OCC)[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963417893 RCDHHBVZJBCZJN-CLHVYKLBSA-N 460.530 4.290 30 1 JIEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1n1nnc(-c2ccccc2)c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c1sc(CC(C)C)cc1-c1ccc(Cn2ncnn2)cc1 1553881 BOAVWPQXLAYBQX-UHFFFAOYSA-N 477.612 4.068 30 1 JIEF CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)c(Cl)c(O)c(Cl)c3OC)[C@@H](O)[C@@H]2CO1 14723249 NGPVAYRDUVAHGY-XOJPMGEXSA-N 471.333 4.132 30 1 JIEF biogenic C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@]2(CO4)C(=CC(=O)C(OC)=C2OC)C[C@@H](C)[C@H]1C)OCO3 40412378 NACPYYYBTUKNNL-YSKMNHBWSA-N 482.529 4.285 30 1 JIEF biogenic,in-vitro CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C([C@H](C)CNC[C@H](C)O)C=N3)c2)[o+]1 85624346 FJLSMHBXYJCGCM-JVAFGIKQSA-O 483.629 4.002 30 1 JIEF biogenic,in-vitro CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H]2O[C@H]42)C1 119244566 ZTEVDTFJUUJBLP-HGSBMKTESA-N 454.607 4.381 30 1 JIEF in-man C=CCn1c(SCc2cc(F)ccc2F)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O 137855761 ZMZFZRSMPVTYEZ-SFHVURJKSA-N 471.529 4.062 30 1 JIEF N#Cc1cc(Br)c2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc2c1 587184698 UJICOOUQXXBART-ZDUSSCGKSA-N 467.108 4.044 30 1 JIEF COCCNC1=C(Cl)C(=O)c2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587706545 QIMVWTVBXXQGOY-AMXDTQDGSA-N 479.777 4.249 30 1 JIEF CCOC(=O)[C@@]1(CC(=O)c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587732377 LKXUKSVRMOZWPX-DMZKTXOQSA-N 459.315 4.025 30 1 JIEF COc1c(Br)cc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877449 KMHJNSBMGLQSJD-UHFFFAOYSA-N 471.134 4.173 30 1 JIEF N#Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1I 587894849 DCDZDWBWQJTXGU-UHFFFAOYSA-N 487.099 4.319 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)C2CN(C(=O)OC(C)(C)C)C2)c1 587918411 QMUWMXZXFAFLDA-UHFFFAOYSA-N 461.967 4.141 30 1 JIEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2cc(OC)c(OC)c(OC)c2)C1 1772648717 MLVNLYRJTDBMIK-UITQAWNPSA-N 458.551 4.043 30 1 JIEF C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@@H]2O[C@]23CCC[C@H](O)[C@]13C)[C@@H]1C[C@]2(C)O[C@@]2(C)[C@H](O)O1 2356437658 ATQJWQHWRZEORG-DWBCQOAISA-N 454.607 4.183 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356453479 ZRJOVYPUBHQEES-PLHQXEFPSA-N 454.607 4.428 30 1 JIEF 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Cc1ccccc1Cn1c(=O)n(-c2ccc(C/C(O)=N/C[C@@H]3CCCO3)cc2)c(=O)c2ccccc21 20153007 YBSCWTZPKFASAV-DEOSSOPVSA-N 483.568 4.187 30 1 JIEF COc1c(OCCF)cccc1/C(=N/OCCN(C)C)C1CCN(CCc2ccc(F)cc2)CC1 89455013 GQDRQQRWLAEOOM-URGPHPNLSA-N 489.607 4.420 30 1 JIEF Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(C#Cc5cccc(F)c5)cc4[C@@H]32)cc1 95877726 GMKDNTKTARSXGK-XSBVVTFOSA-N 476.573 4.072 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 138120814 HDLZLRVXLIHVJS-HBLUZFHOSA-N 452.591 4.062 30 1 JIEF Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1 148536011 IUVDXBRGFXCMBT-MRXNPFEDSA-N 482.009 4.449 30 1 JIEF COC(=O)CCCC#C/C=C/[C@H](OC)[C@H](O)CC/C=C(Br)/C=C\Br 198355789 BIGXACZUEACJGU-CCTWIGMZSA-N 464.194 4.233 30 1 JIEF C=C[C@@]1(C)C[C@@H](OC(=O)CS[C@@H]2CN3CC[C@H]2C3)[C@@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 299853645 NTUNMSFRXURUAF-HRQYUHIWSA-N 489.722 4.330 30 1 JIEF 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CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@@]21C 253915699 IYGKIJUHLXBVCF-LGWYCHEHSA-N 484.589 4.353 30 1 JIEF CCCC(=O)C1=C(OC)[C@@H](C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)C1=O 473245083 UBODUOFSDMCSBE-LBPRGKRZSA-N 460.523 4.279 30 1 JIEF COC(=O)c1nc(N)sc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897652 NLFMLBKABPAMGI-UHFFFAOYSA-N 474.369 4.196 30 1 JIEF COCCSC1=C(C)[C@@]2(N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccccc2C1=O 962625764 CULXQUDVVUJLJR-UZUQRXQVSA-N 493.503 4.278 30 1 JIEF COc1cccc(NC(=O)C#Cc2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)c1 1857554253 FLXJAXHKQHLPKX-BJKOFHAPSA-N 471.557 4.231 30 1 JIEF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2Nc1ncnc2c(Nc3ccc(C#N)cc3F)ncnc12 1857650912 OLMMHFYSHYNVPW-TXPKVOOTSA-N 490.543 4.374 30 1 JIEF CC[C@@H](C)/C=C(\C)C[C@@H](C)C[C@@H](C)/C=C/C=C/C=C/C(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21 14114335 KSIWZCYBCSQXTA-JPOQAJQISA-N 485.665 4.204 30 1 JIEF CCCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 26168742 FYKGXPQHPALQCK-GOTSBHOMSA-N 482.646 4.383 30 1 JIEF Cc1cc(Nc2s[nH]c(=O)c2/C(N)=N/[C@@H](C)CO)ccc1Oc1cc(F)ccc1Cl 34802690 QTOFQNRPGVRDSV-NSHDSACASA-N 450.923 4.159 30 1 JIEF CC1(C)CN(Cc2nc(-c3ccccc3)no2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72120092 HJQKMTRFLDXZFX-IBGZPJMESA-N 456.424 4.443 30 1 JIEF CCOc1cc(/C=C/C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587877893 KKWVBJGVSWNAJB-VQHVLOKHSA-N 462.329 4.209 30 1 JIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1 621440072 FBKYPOVFOPVVDM-IVVIFDIFSA-N 462.340 4.466 30 1 JIEF C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1cccnc1 653794374 AWHHCFVTKDJWJG-APXRIWSKSA-N 464.961 4.161 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccc(C#N)c1)C(F)(F)F 963149338 UPOZDNBVEGIJAU-KUHUBIRLSA-N 453.442 4.067 30 1 JIEF CCCCCCCC(=O)CC(=O)C=C(CO)c1cc(OC)c(O)cc1Cc1ccc(=N)[nH]c1 2356477278 ZFJUAQBZCOSHSA-UHFFFAOYSA-N 454.567 4.064 30 1 JIEF CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1C=CC=CC=CC(=O)OC 2356746075 SCNDZQCHKPQURO-GFKJUIHYSA-N 470.606 4.464 30 1 JIEF C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CC3)C=C2C1=O 13687451 OIBJAYNSZHVAQQ-LJAQVGFWSA-N 464.521 4.274 30 3 JIEF O=S(=O)(c1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#CC4CCCCC4)cc3[C@@H]21 95871952 DRINNJBOMFVUBF-ZSQFBXSQSA-N 450.604 4.157 30 1 JIEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587600445 AODXSXVZYOUENH-GZAUMTHMSA-N 450.487 4.180 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Br)C(=O)C=C2Br)N1 587684352 QIXNHVREAXGELN-KWKYVRJSSA-N 479.969 4.458 30 1 JIEF CCOC(=O)c1nn(C(=O)COc2cc(C)c(Br)cc2C(C)C)c(OCC)c1C#N 587876164 LXXVYVFFENUQGH-UHFFFAOYSA-N 478.343 4.244 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNCC2(O)CCCCC2)c1 587882311 UNMIRZLIQORDGO-UHFFFAOYSA-N 459.417 4.489 30 1 JIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(Br)c1[N+](=O)[O-] 587889444 KSRFIEZXIZOFBW-UHFFFAOYSA-N 457.111 4.078 30 1 JIEF CC1(C)CC(=O)/C(=C\Nc2cccnc2)[C@]2(C1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962964867 JSJYRCYSKMTGDD-OFJHUZDDSA-N 461.896 4.193 30 1 JIEF N#Cc1ccc(CN2CCC(NC(=O)COc3ccc4c(=O)c(-c5ccccc5)coc4c3)CC2)cc1 1857651203 SUUTVCWUJUHQPH-UHFFFAOYSA-N 493.563 4.491 30 1 JIEF CC1=C[C@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356315352 PZVJHYYYZWCUNY-BFLUCZKCSA-N 494.661 4.135 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCCc3nc4ccccc4[nH]3)C[C@H]1C)C2=O 2356764957 CPHUEIMKQSGVAV-IYJVBRSBSA-N 495.963 4.263 30 1 JIEF C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccccc3)c3ccccc3)CC2)n1 13650729 NGWNJXCJVWAHIT-UHFFFAOYSA-N 469.637 4.458 30 1 JIEF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 20562108 QKSBCTKGVGIDPS-XVTBXWJSSA-N 455.551 4.418 30 1 JIEF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(Cl)nc(C#N)c3[nH]1)C(=O)OC2 586914744 AYBVVRQKDCZURP-WCIBSUBMSA-N 452.898 4.298 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc([C@H](NCC(F)(F)F)C(=O)O)c1 587892489 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JIEF C#CCNS(=O)(=O)c1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 142321432 OQGBOBFPTYBFMG-HNNXBMFYSA-N 463.588 4.146 30 1 JIEF C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)[C@@H]2C1 238752663 KZHCJFFBUCWOOB-IWFPFNLBSA-N 450.616 4.289 30 1 JIEF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(C=NOCc5ccccc5)nc4c3)cc2)CC1 587191394 LOXKKAQFYWYZSP-UHFFFAOYSA-N 496.615 4.156 30 1 JIEF COC(=O)c1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587877924 LIXARBKEEDOLCO-UHFFFAOYSA-N 455.681 4.052 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cnn(C2CCCC2)c1=O 587890341 BGUJJEUUAMGYGL-UHFFFAOYSA-N 483.193 4.138 30 1 JIEF COC(=O)CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894138 AYLTUYYUJWUZDH-UHFFFAOYSA-N 452.309 4.175 30 1 JIEF CC1(C)OB(c2c(F)cc([C@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)cc2F)OC1(C)C 962670189 QZCILPQPIMLXOP-CUNXSJBXSA-N 494.347 4.000 30 1 JIEF COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1 1772643386 RSHWIYTZDJUCNA-KHMHUBCMSA-N 499.567 4.044 30 1 JIEF CC1=C(C(=O)OCC(C)C)[C@H](c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C2=C(CCC(C)(C)C2=O)N1 1857746664 XETSNKHAUFHDEA-SFHVURJKSA-N 473.482 4.012 30 1 JIEF CCCCC(=O)O[C@H](C)C=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@@H](O)CC1=C(C)C(=O)[C@](C)(O)O1 2356334547 JIOBJQVDMQELKP-PKKJAQRASA-N 478.626 4.277 30 1 JIEF N#CCNC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1OC(F)F)c1cccc(-c2ccccc2)c1 82064916 XJBRDXFQGRYLTM-QFIPXVFZSA-N 484.524 4.293 30 1 JIEF COCCOc1ncccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176497 CWRMIHSUVNJDQI-OAQYLSRUSA-N 477.517 4.277 30 1 JIEF CCCn1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(C#N)cc21 169702660 MNGYFINRTPQGFI-UHFFFAOYSA-N 473.533 4.008 30 1 JIEF CCc1nc(N)ccc1C#Cc1c(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)ccnc1C 202384889 LEEHWCZKDJYTCJ-UHFFFAOYSA-N 483.591 4.056 30 1 JIEF Cc1cc(B2OCCCO2)sc1[C@@H]1c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961750988 QTHJRJZFQXLIJG-QFIPXVFZSA-N 468.428 4.429 30 1 JIEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@@H](C)C(=O)O 2356737405 QIFKDKYLKWDIPS-YHAMSUFESA-N 453.535 4.170 30 1 JIEF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCC#N 4055579 AFUQFURKUXGJRQ-HKUYNNGSSA-N 462.731 4.233 30 1 JIEF CCCC(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@H](C)[C@@H]1C)OCO3 13433095 KYPYUTUECVZWHD-DVLWFCPESA-N 470.518 4.119 30 1 JIEF biogenic CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)c(Cl)c2)C[C@@H]1C(=O)NO 40973767 QDNVXUBEGWVOKL-CLOONOSVSA-N 468.937 4.393 30 1 JIEF Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNC[C@@H](O)CO)ccc3o2)ccc2[nH]ccc12 45324064 XYKVGXVSUAFNLB-HXUWFJFHSA-N 467.529 4.343 30 1 JIEF CC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(I)cc21 64503939 ULBHZOSESWZSMP-LTGZKZEYSA-N 489.096 4.412 30 1 JIEF N#Cc1cc(-c2ccnc(Nc3ccc(C4CCNCC4)nn3)c2)ccc1OC1CCOCC1 146476626 HNBPCYSNJZUPBY-UHFFFAOYSA-N 456.550 4.179 30 1 JIEF CC(C)(C)C(=O)ON1N=N[C@H]2[C@H]3CC(OCc4ccccc4)(OCc4ccccc4)[C@@H](O3)[C@@H]21 195475218 YLKOPWNKCSOKQU-MBDNFAEBSA-N 451.523 4.212 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2 587884212 FQRTVQVHACCFEQ-UHFFFAOYSA-N 476.363 4.493 30 1 JIEF CC(C)OC(=O)N1CCC(n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)CC1 587885144 BLNSPFJXLIBFCG-UHFFFAOYSA-N 477.392 4.082 30 1 JIEF CC(C)c1cc(C(=O)N(C)c2cccc(NC(=O)CCCCCCC(=O)NO)c2)c(O)cc1O 1857557585 APPRMDIRYYDLTJ-UHFFFAOYSA-N 471.554 4.282 30 1 JIEF COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(OC)c1 1857564190 JWNYYLTWLQRQSN-MDZDMXLPSA-N 468.550 4.363 30 1 JIEF CC(C)=C[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 2356465023 XOFGQPJPBQOCRA-GHDCPXMISA-N 488.709 4.426 30 1 JIEF O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1 29545771 NAAWHTFUWQMDMG-HVCNVCAESA-N 463.599 4.294 30 1 JIEF Clc1ccc(/C=N/Nc2nc(NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 49816803 IYCIGGVYYHESMS-AFUMVMLFSA-N 458.353 4.073 30 1 JIEF CC[C@H]1[C@@H](C)C[C@@H]2[C@@H]1C=C[C@H]1[C@H]3C/C=C/C(=O)NCCC[C@H]4NC(=O)/C(=C(O)/C=C/[C@@H]3C[C@H]21)C4=O 100305561 GHXZHWYUSAWISC-DYUYBJMPSA-N 478.633 4.015 30 1 JIEF in-vitro O=C1/C(=C/c2ccc3ccccc3c2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 100823604 COXHSSWZQBEBOP-VCSDUQQBSA-N 479.576 4.372 30 1 JIEF CN1CC2=C(C(=O)N1)[C@H](c1ccc(C#N)cc1C(F)(F)F)NC(=O)N2c1cccc(C(F)(F)F)c1 115309877 MFPYPFDSMNUTCJ-SFHVURJKSA-N 495.383 4.097 30 1 JIEF CC(=O)C1=C(O)C=C2Oc3c(C(=O)CSCc4ccc(C)cc4)c(O)c(C)c(O)c3[C@@]2(C)C1=O 299822661 DCLNCRUQZRPEBI-SANMLTNESA-N 480.538 4.349 30 1 JIEF CC(=O)NCC#Cc1ccc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)cc1C 621485916 TXNDEOARBDGWNO-DEOSSOPVSA-N 473.602 4.238 30 1 JIEF CCCCCCCCCCCC[C@H](O)CC[C@H](CC(=O)O[C@H](CO)COC(C)=O)OC(C)=O 2356691322 FOIYITYVDXXNQM-RBZQAINGSA-N 474.635 4.228 30 1 JIEF CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H]2C3=CCNC(N)=C3C=C[C@H]2CO)c1 2356858004 SOUBENZFVLUTKB-DCFHFQCYSA-N 496.648 4.184 30 1 JIEF 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CC[C@@H]1C[C@@H]2C[C@H]3[C@H](CC[C@H]4C=CC(O)=C5C(=O)N[C@H](CCCNC(=O)C=CC[C@H]43)C5=O)[C@@H]2[C@H]1C 2356815086 COQRMMDQXCDULZ-RDKJJJIZSA-N 480.649 4.239 30 1 JIEF Cn1cncc1[C@@H](OCc1c(-c2ccc(F)c(F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587363 YSZYMWKMFGGIQP-VWLOTQADSA-N 471.467 4.114 30 1 JIEF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 19723413 JDLJPUWOLGEOKK-DLEAACBMSA-N 459.514 4.249 30 1 JIEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1cccc(F)c1 29126842 RIQKFTQQGWUSTB-PDCLKMPQSA-N 483.499 4.359 30 1 JIEF CC1=CC(=O)[C@H]2CC(=O)[C@H]3[C@@](C)(C[C@@]45OC(=O)C[C@]3(C)[C@]4(C)CC[C@]34C[C@@H](C)C[C@H](CN35)O4)[C@@H]2C1 103235161 RNNGFZNWONBXEI-JHPOJCJNSA-N 481.633 4.414 30 1 JIEF CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3nc(C#N)nc4ccccc34)n[nH]c2C1(C)C)c1ccccc1 115985382 GIMPURVXYMDEBA-OAQYLSRUSA-N 496.575 4.458 30 1 JIEF NC1=N[C@](CF)(c2cc(C#Cc3ccc(OC4CCC4)cn3)ccc2F)C[C@@H](C(F)(F)F)O1 223532717 DIQWQJDTQHYMGZ-RBBKRZOGSA-N 465.422 4.383 30 1 JIEF CN1C(=O)C[C@@H]2CN[C@@](CCc3ccccc3)(c3ccccc3OC[C@H]3CO3)c3cccc1c32 963016025 BWGVFSGXSJAYSY-QLVXXPONSA-N 454.570 4.394 30 1 JIEF C#CCOC(c1ccc(N(CC#C)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F 1772621289 WSHMXZHGIRYMBJ-UHFFFAOYSA-N 475.410 4.485 30 1 JIEF Cc1ccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(=O)n1C 1857564787 LMCQEUWBGXPODV-UHFFFAOYSA-N 478.499 4.144 30 1 JIEF CCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCCN 2356613232 DSOWUEHXZJUNID-FQEVSTJZSA-N 451.541 4.240 30 1 JIEF CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2ccc(Br)cc2F)o1 40764084 WBDQUHRWQZMQJP-LFVJCYFKSA-N 480.315 4.454 30 1 JIEF CCC(=O)Nc1c(C)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl 95578796 CSOJVPCWKCFAKG-UHFFFAOYSA-N 483.956 4.214 30 1 JIEF CC1(C)OC[C@H]([C@@H]2CC=C3[C@@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]32C)C[C@@H](O)[C@@H]1O 255226938 LMQJUMGIHTWTHY-IOXWFFBNSA-N 486.693 4.444 30 1 JIEF O=C1/C(=C/c2ccc(O)c(Br)c2)CNC/C1=C\c1ccc(O)c(Br)c1 1857619347 MMLNPSNGYWEZIO-ACFHMISVSA-N 465.141 4.262 30 1 JIEF CC1=C[C@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356513084 QVFXKBJSPRLMMT-XJUOHMSHSA-N 466.607 4.115 30 1 JIEF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)[C@H](S)CCc1ccccc1 13861162 UOYLYUUXHAMKKO-DSNGMDLFSA-N 463.599 4.294 30 1 JIEF COc1cc2c(cc1OC)[C@@H](C(=O)Nc1cccc(C#N)c1)[C@@H]1c3ccccc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c1cc2c3c(c1)O[C@]1([C@H](C#N)C[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](O)CC[C@H]6[C@@H]5CC[C@]45O[C@@H]51)[C@@H](C2)C3=O 587428852 LTWHKMKOCHFNNX-GLTBMMLFSA-N 489.612 4.466 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 587896478 KJFQQRRUZWEXDD-UHFFFAOYSA-N 487.408 4.182 30 1 JIEF CO[C@@H]1C(=NO)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O 2356458858 UTWLLRLVEDHSHB-MMKFWRPPSA-N 482.496 4.087 30 1 JIEF CCCCCCCCC[C@H](C)C1=C(O)C(=O)[C@H]2[C@H]([C@@H](O)C[C@@H](C)[C@H]2O)[C@@]1(C)C(=O)CCO 2356564923 IWEABBUPFKGXLA-BSNYQCDYSA-N 452.632 4.110 30 1 JIEF CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)[C@@]2(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@@]312 5801299 RTBOMKWEXBKWIQ-FTJBHMTQSA-N 477.900 4.133 30 1 JIEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 82230835 FRGRERVXOSBJAO-ZRAIQLBTSA-N 473.591 4.445 30 1 JIEF C=C1CC[C@H]2[C@H](/C=C(/C)C(=O)[C@@]3(OC(=O)/C=C/c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C 169307836 SXGKGXOUXRBQMQ-WGDPJITGSA-N 464.602 4.497 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CCC3=C4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 255221999 JXGNDOFCPFNIKP-XZNMSBTQSA-N 452.591 4.350 30 1 JIEF CC1=NOC(=O)/C1=C/c1c(C(=O)NCc2ccc(OC(F)(F)F)cc2)n(C)c2ccc(F)cc12 474609347 PVQYRNUEPSIJCE-MHWRWJLKSA-N 475.398 4.462 30 1 JIEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1[N+](=O)[O-] 587878214 RRZQSLAUWPPGKT-UHFFFAOYSA-N 455.681 4.052 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(S(=O)(=O)c2ccccc2)c2ncccc12 587895833 FYTPFCCWUMCVOO-UHFFFAOYSA-N 498.391 4.291 30 1 JIEF COC(=O)[C@H]1CCCN(Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cs2)C1 587897660 NVXZOMIYFNVMRH-SFHVURJKSA-N 479.429 4.150 30 1 JIEF CC(F)(F)c1cccc(-c2nc(=Nc3ccnc(C4(C#N)CC4)c3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)n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n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 2356625583 QQUAZSGADPYWIJ-PYCXMFPASA-N 480.480 4.236 30 1 JIEF CC[C@@H](C(=O)Nc1cccc(C#N)c1)n1c(=O)c(-c2ccccc2NC(C)=O)nc2ccccc21 8587206 HTBZRTWABJCGLY-QHCPKHFHSA-N 465.513 4.483 30 1 JIEF CC(=O)NC[C@H]1CN(c2ccc(/C=C/C(=O)c3c(F)cc(Cl)cc3Cl)cc2)C(=O)O1 28709372 UUFNYLMYPDYTET-RRGWEWPQSA-N 451.281 4.490 30 1 JIEF CCS(=O)(=O)NC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1 45351258 WGNCBVWINIDEOT-GQCTYLIASA-N 492.649 4.294 30 1 JIEF COc1cccc(OC)c1CNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccccc2)n1 82132883 HBNPROQHURHOOU-UHFFFAOYSA-N 470.533 4.042 30 1 JIEF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)CC3=CC(=O)[C@@H]12 255262765 RNXYWTBSHDUEBG-AGWHVNJWSA-N 488.709 4.262 30 1 JIEF CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O 1772588777 MHGBLDSGEWNJBO-NRFANRHFSA-N 479.577 4.037 30 1 JIEF O=C1C=CC2(C=C1)OC[C@@H](Cc1cc(C(F)(F)F)ccc1[N+](=O)[O-])C(=O)N2c1ccccc1 1857618734 GPHFJDQKRAWQHY-MRXNPFEDSA-N 458.392 4.227 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(O)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1C[C@@H]3O)[C@@H](C)C(=O)O 2356646517 FPSUTNLGRMMQOR-VCAZNFSRSA-N 486.649 4.483 30 1 JIEF CC(=CC[C@@]12O[C@@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O)CCC1=C[C](N)NC=C1 2356858023 UKGCIXJZVMFPDX-WUFINQPMSA-N 475.565 4.057 30 1 JIEF COC1=C2C(C)(C)C(=O)[C@H]3O[C@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O 299848528 KCISLKZBGZHKII-FRDFJKAZSA-N 452.547 4.193 30 1 JIEF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)c1C(F)(F)F 587115486 WUIRZYOWVGBTJA-UHFFFAOYSA-N 450.380 4.354 30 1 JIEF COc1ccccc1-c1nc(S[C@H](C(N)=O)c2nc(-c3ccccc3)cs2)nc(O)c1C#N 1857638428 SPIOGVHFVXKWJD-LJQANCHMSA-N 475.555 4.172 30 1 JIEF N#Cc1ccc(C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1 1857746158 FALNSHPCCKELHZ-DEOSSOPVSA-N 483.528 4.047 30 1 JIEF C=CC(C)(C)c1ccc2c(c1)[C@]1(C)C[C@@H]3C(=O)N4[C@H](C[C@]5(C)c6ccccc6N[C@H]45)C(=O)N3[C@@H]1N2C 2356681378 RZPNKKNLQFDQDB-MVPNJYNESA-N 482.628 4.109 30 1 JIEF COC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1 169721282 BQUCMYBIGNGMFC-HFNVWCFFSA-N 484.556 4.443 30 1 JIEF Cc1ccnc2c1CCN[C@@]21C(Nc2ccc3c(c2)OCCO3)=C(Cl)C(=O)c2ccccc21 963070213 FTQDCBPREFLQPP-AREMUKBSSA-N 459.933 4.309 30 1 JIEF FC1(F)CCC(N=c2nc(-c3cncc(C(F)(F)F)n3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)CC1 1857655878 SUGBJFIPDULVRS-UHFFFAOYSA-N 493.431 4.171 30 1 JIEF C#Cc1ccc([C@H]2C=C(C(=O)NCc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 12482211 BVINQOHJXJPQGZ-XTEPFMGCSA-N 453.538 4.407 30 3 JIEF Cc1sc(/N=C(/N)NCc2ccccc2)nc1-c1ccn(S(=O)(=O)c2ccccc2)c1C 27628301 BLQGFKNVNVQRQE-UHFFFAOYSA-N 465.604 4.201 30 1 JIEF CC(C)Cc1cc(COc2ccc(N3CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 40875538 GLIVYUJJIWSFBP-GOSISDBHSA-N 462.550 4.148 30 1 JIEF CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1/C(O)=N/S(C)(=O)=O 40892622 FEQQLEGJQNYEQY-SANMLTNESA-N 495.645 4.304 30 1 JIEF O[C@@](CN1CCC(=NOCc2ccc3ccccc3c2)CC1)(Cn1cncn1)c1ccc(F)cc1F 49068495 BYCXWHVHHMRTGR-MHZLTWQESA-N 491.542 4.266 30 1 JIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c(Br)c1[N+](=O)[O-] 587876299 BZNPCFZUWCWIFU-UHFFFAOYSA-N 471.138 4.265 30 1 JIEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C#N)cc1C(N)=O 1772631036 FZRNGZMJAHANSY-NRFANRHFSA-N 468.435 4.296 30 1 JIEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@@]43[C@]12C 2356465949 MDSOLYLVXRNZBK-WYYOAGIDSA-N 468.590 4.421 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356611990 QPLUDFDGIREYAS-OPFITASISA-N 452.591 4.158 30 1 JIEF CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)CN(C)[C@@]21C(=O)Nc2ccccc21 40862156 OOQDNOVGWKNLLN-KODGJLPZSA-N 475.639 4.271 30 1 JIEF CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)/C(=N/O)[C@H](C)CS4)c2C)C1 49112630 SNFGGCLBURKCTO-GEXCYJAPSA-N 468.623 4.226 30 1 JIEF C=C1C[C@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(OC(=O)CCC)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OC(C)=O 101626336 VFRMMXJTKVAFEN-BKIMNMKNSA-N 462.583 4.122 30 1 JIEF C=C(C(=O)NCc1cn(Cc2ccccc2Cl)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248195 BUGKXXCQLGSBOE-KLHJMIIUSA-N 452.986 4.494 30 1 JIEF CCCCCCC[C@@H]1C(=O)C(=O)CC(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587823097 OFYBBRSIIYIVRX-ZIACGZRISA-N 452.364 4.405 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCOCC2)c2ccccc12 587888579 OCQGMVHEYBGAQS-UHFFFAOYSA-N 481.379 4.329 30 1 JIEF CC[C@@H]1C#CC[C@H]([C@@H](O)CCc2ccc(O)c(OCCCc3cc[nH]c(=N)c3)c2)[C@H](O)CCCC1 2356291505 WEVAERHSCXSXFD-MRLUPLGUSA-N 480.649 4.476 30 1 JIEF C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@@H](O)O1)[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356457759 BDZXFCPMKYCHFV-FTFLUUBSSA-N 456.623 4.316 30 1 JIEF C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N\O)cc2)=C(c2ccc(F)cc2)O1 72170944 RKWFFFQHRJUBIQ-RUZDIDTESA-N 466.534 4.484 30 1 JIEF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@@H](c2ccc(C#N)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O 72178334 WRDSVSAGVFQKTP-KJYVBAEXSA-N 484.552 4.028 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccccc1 95583023 XKTQCKJBHIYQOG-UHFFFAOYSA-N 492.464 4.207 30 1 JIEF CN1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1C(F)(F)F)NC(=O)N2c1cccc(C(F)(F)F)c1 96176114 MFPYPFDSMNUTCJ-GOSISDBHSA-N 495.383 4.097 30 1 JIEF N#C[C@]12C(=O)N3C(=N[C@H](c4ccco4)N[C@@H]3c3ccco3)[C@@]1(C#N)[C@H](c1ccco1)NC1=C2CCCC1 103014920 SJCMULPQDSQJCF-KCXTWHPGSA-N 494.511 4.199 30 1 JIEF COc1cc([N+](=O)[O-])ccc1-n1cc(COC2=C(CC=C(C)C)C(=O)c3ccccc3C2=O)nn1 1857648756 JBFOYASPHUAJID-UHFFFAOYSA-N 474.473 4.390 30 1 JIEF C[C@@]12CCCC3=CO[C@]4(CCC5=CC(=O)OC5)[C@]5(C)C#CCCC(=O)O[C@@H](C5)[C@]31[C@@]4(C)[C@H](O)CC2 2356769570 INQPJGJUDIOTAV-WKORQLINSA-N 480.601 4.359 30 1 JIEF C[C@@H]1C[C@H]2[C@]3(C)CC[C@]4(C)C(=CC(=O)c5c4cc(O)c(O)c5C(=O)O)[C@@]3(C)CC[C@@]2(C)[C@H](O)C1=O 13916081 YFWQVKBPDWOEPV-SRXUNSAMSA-N 482.573 4.369 30 1 JIEF C=C(Cc1ccc(OC(C)=O)c(OC)c1)c1cc(OC)c(OC(C)=O)cc1/C=C/COC(C)=O 14647682 APFNGJDCLSIDHL-BQYQJAHWSA-N 468.502 4.387 30 1 JIEF CO[C@@H](COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 26379878 VEAGBQVBNXJBGI-ZCYQVOJMSA-N 461.514 4.314 30 1 JIEF N#CCNC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)CS(=O)(=O)Cc1ccccc1OC(F)F 82064858 RBFAEDQPKZXLGI-HSZRJFAPSA-N 498.551 4.368 30 1 JIEF COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C(C)(C)C)c2oc(=O)c(C(=O)OC)cc2c1 95595762 MLHUZPBJHCLIIG-OAQYLSRUSA-N 479.529 4.018 30 1 JIEF COc1cc(OC)c(/C=C/C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)c(OC)c1 1857655415 QXENEAFPGMVLAD-BQYQJAHWSA-N 471.550 4.141 30 1 JIEF C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@]2(O)OC 2356712102 PVCUTHKLMZNKNH-FDCPZWPSSA-N 462.586 4.497 30 1 JIEF CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@@H](CCCNC(=O)CC=C[C@H]4[C@H]3C=C[C@@H]21)NC5=O 2356716238 HIPSNFOZALDAFW-UDIFPEJESA-N 478.633 4.015 30 1 JIEF CCCNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13CC[C@@H](C(C)(C)O1)[C@](N)(CCO)[C@@H]3C#CC2 2356754844 PSKNBNSRJUHJPU-HKLSLHMGSA-N 494.720 4.454 30 1 JIEF Cc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102562621 ZDHUGFUZDDLUKS-KZAOTLPMSA-N 457.530 4.027 30 3 JIEF O=CC(C=O)c1ccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1[N+](=O)[O-] 587261983 KXEQGCFSLQWSEG-UHFFFAOYSA-N 456.174 4.401 30 1 JIEF CC(C)(C)OC(=O)NC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)COC1 587882018 JOKHELVTYXQJQZ-UHFFFAOYSA-N 489.399 4.454 30 1 JIEF C=C1[C@@H]([C@@H]2C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@H](OC(C)=O)C[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 685935516 GQARDYJAWJOMJY-FCKBNJSJSA-N 482.573 4.379 30 1 JIEF biogenic,in-vitro Cc1cc(C#N)ccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963071071 VPDPXFDKJMBQQJ-HWBMXIPRSA-N 475.545 4.435 30 1 JIEF CC(=O)N1CCC[C@H]([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(C)C)C1 1857613272 ZFHVWJKEPOOXBJ-RRWZXMNXSA-N 490.579 4.159 30 1 JIEF CC1=C(CO)C(=O)O[C@H](C(C)=C2[C@H](O)C[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356661082 XYLFHJKJMUUGTA-DRFDVDFNSA-N 452.591 4.206 30 1 JIEF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC=C3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356790241 FIQAJJNJIBXRNB-LQLGLAQHSA-N 452.591 4.206 30 1 JIEF N#Cc1ncc2nc1OCCCCCOc1cc(NCc3cnco3)c(Cl)cc1NC(=O)N2 14958288 DDTPXZJCQQTFNY-UHFFFAOYSA-N 469.889 4.187 30 1 JIEF O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)COC1 28526029 JSEKZLAYFLSOEN-UHFFFAOYSA-N 465.277 4.159 30 1 JIEF O=C[C@]1(c2ccc(O)cc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963007728 JVKXZUZUPABIHV-GJZUVCINSA-N 474.900 4.121 30 1 JIEF COc1ccc(NN=C(C(C)=O)[C@]2(C)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963194848 ROTUKPOQAGXJSM-GHTZIAJQSA-N 483.874 4.239 30 1 JIEF C[C@H](O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772615051 RJVZVJGHLKHLFT-RCDICMHDSA-N 498.461 4.268 30 1 JIEF O=c1c(/C(CCN2CCOCC2)=N/Nc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 1911581810 GPQMFZSQYNJCIS-BGABXYSRSA-N 468.557 4.235 30 1 JIEF COc1cc([C@@H]2C#CCc3cc(O)c(OC)cc3CC[C@@H](OC(C)=O)C[C@H](OC(C)=O)C2)ccc1O 2356774193 SLSANEHOKXFASE-CTUHWIOQSA-N 496.556 4.035 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356799386 UKCDPEQADUKCDH-UZENWBDLSA-N 454.607 4.142 30 1 JIEF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2cc(Br)ccc21 13444302 STCPANYJWPVHTG-SFHLNBCPSA-N 487.419 4.318 30 1 JIEF CCC/N=C/C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 28228597 VREQTTLCKHDPGT-JIHQRGTNSA-N 467.518 4.240 30 1 JIEF Cc1cccc(C(=O)N[C@H](N/C(=N/C#N)Nc2ccc(C(F)(F)F)nc2)C(C)(Cl)Cl)c1 28866489 REVUUXVVHSKXSP-MRXNPFEDSA-N 473.286 4.197 30 1 JIEF COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Cl)cc1 40917197 BGVIIZRRMUKRPG-UHFFFAOYSA-N 453.905 4.343 30 1 JIEF in-vitro CCOC(=O)c1cn(C2CC2)c2c(C)c(N3CCC4=C(C3)/C(=N/OC)CCS4)c(N)cc2c1=O 66100119 QTKDDPJHPBADJW-NHFJDJAPSA-N 482.606 4.007 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(C(F)(F)F)nc2)CC1 220980060 JOSVOPKBQGNKIP-UHFFFAOYSA-N 487.461 4.188 30 1 JIEF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(=O)n2c([nH]c3ccccc32)c1C#N 587789649 FDVCLMLMVAAKMY-WIUDPPPLSA-N 465.326 4.486 30 1 JIEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587841402 AQXCXQLTSJOEEB-WVDJIFEKSA-N 464.360 4.138 30 1 JIEF CCOC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)nn1Cc1ccccc1 587881732 YSEYEFCKMKZJSN-UHFFFAOYSA-N 484.383 4.434 30 1 JIEF O=C1C(O)=C([C@H](c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772614837 UAFZAVWEIFLCLM-IBGZPJMESA-N 469.405 4.430 30 1 JIEF O=C1Nc2ccc(Br)cc2/C1=C1/Nc2cc(Br)ccc2/C1=N\OC[C@@H]1CO1 1772642744 IZNSPEGTPNMMJO-JKHZCZBHSA-N 491.139 4.120 30 1 JIEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(S(C)(=O)=O)CC1(F)F 1772653054 XAAQUCUADMSEBI-XWUOFXISSA-N 486.540 4.270 30 1 JIEF C#CCSc1nc(Sc2ccccn2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 1857587101 ROUHBGMNMDWJII-UHFFFAOYSA-N 450.545 4.313 30 1 JIEF C=C(C)[C@@H]1CC=C(Cn2cc(COc3cccc([C@H]4NC(=O)NC(C)=C4C(C)=O)c3)nn2)CC1 1857648274 RQMWGEKETHEORU-CJFMBICVSA-N 461.566 4.377 30 1 JIEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)C=C(C)C)[C@H](OC(=O)C=C(C)C)C1 2356527236 ZUCWQBAREGDXRY-SRCYTUNASA-N 460.567 4.377 30 1 JIEF C=C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc2c(c1O)C(=O)[C@H](OC(C)=O)[C@H](c1ccccc1)O2 2356597276 BOOMCYYMRWSEAS-FIGSJOGKSA-N 476.481 4.378 30 1 JIEF CCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN 2356613233 DSOWUEHXZJUNID-HXUWFJFHSA-N 451.541 4.240 30 1 JIEF CC(=CC[C@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O)CCC1=C[C](N)NC=C1 2356858020 UKGCIXJZVMFPDX-IZLXSDGUSA-N 475.565 4.057 30 1 JIEF COC1=C(Br)C(=O)/C(=C/Nn2c(-c3ccccc3)n[nH]c2=S)C=C1Br 13130734 SWHJTBUFUQDMQV-CSKARUKUSA-N 484.173 4.149 30 3 JIEF C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(OC)c(OC)c1 14083760 OROYMCIUIVZXDV-UHFFFAOYSA-N 452.536 4.082 30 1 JIEF C#CCN(C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC 27554651 ROJLUXLBSFMOTM-HXUWFJFHSA-N 454.998 4.021 30 1 JIEF COc1ccc(S(=O)(=O)[C@H](CCCCc2ccccc2)CC(=O)NO)cc1OC1CCCC1 29391961 IOOPRDTXOWLHHO-OAQYLSRUSA-N 475.607 4.467 30 1 JIEF CN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3)cc2)CC1 40956965 VYIMDEHSEMUAKI-UHFFFAOYSA-N 452.562 4.471 30 1 JIEF O=C(/C=C/c1ccccc1)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 103287496 JESTYMNHELXYDG-IZZDOVSWSA-N 461.109 4.457 30 1 JIEF C=C(C)[C@H](O)Cc1c2c(c(O)c3c(=O)c4c(C/C=C(/C)CO)c(O)c(O)cc4oc13)C=CC(C)(C)O2 148114182 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N#C[C@H]1C[C@H](OC(=O)Nc2ccccc2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 222982575 YLOXLZOPDNRMAY-QFIXIFRTSA-N 462.485 4.347 30 1 JIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c1)O2 587401614 UKFOUIILOAPOFX-QHCPKHFHSA-N 462.550 4.213 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccccc2)(c2cc(/C=C/C(=O)NO)n(C)c2)N1 587754024 XLWIUDMAHNLSHS-WJJFTBSFSA-N 498.396 4.466 30 1 JIEF CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cc(Br)cc([N+](=O)[O-])c1O 1857748796 YMDMHKSJWIWQSV-INIZCTEOSA-N 479.327 4.230 30 1 JIEF CC=C(C)C(=O)[C@H]1C[C@@H](OC(C)=O)n2ccc(COC(=O)C(=CC)COC(=O)C=C(C)C)c21 2356610440 KCFXJUMCIGNVAW-LEWJYISDSA-N 457.523 4.071 30 1 JIEF COC1=C/C(=C/Nn2c(-c3ccc4c(c3)NC(=O)CO4)csc2=Nc2cccc(C)c2)C=CC1=O 263590782 PPUQUVFQJZYBCF-JCCZEFQQSA-N 486.553 4.185 30 3 JIEF Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1 39187972 OERKOZXSGCATSB-UHFFFAOYSA-N 499.640 4.498 30 1 JIEF in-vitro CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C#N)cc1 72115035 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CCCn1cc([C@]2(c3cc(F)ccc3O)NCCc3c(OC)ccc(Cl)c32)cc(C#N)c1=O 963257562 KSLZLFDFALYQOB-RUZDIDTESA-N 467.928 4.074 30 1 JIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)C[C@@H](C)O)=C3C2=CO1 2356595905 XFZRKXHYEWJKIR-CRWJGOAPSA-N 458.938 4.361 30 1 JIEF CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)/C1=C\[C@H](C(C)=O)[C@H](CCCC(=O)OC)OC(C)=O 26181924 AOJGKPUHSISGHQ-HYBNKAMISA-N 483.001 4.356 30 1 JIEF COc1cc(CCNC[C@@H](O)CO/N=C2/c3ccccc3[C@H]3CCCCC[C@]23OC)cc(OC)c1 26959260 YZZKNWDYPFABEZ-WCWKTXAWSA-N 482.621 4.064 30 1 JIEF CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1 34802087 WNLPVNSWPNRWQU-QHCPKHFHSA-N 462.631 4.024 30 1 JIEF O=C1C[C@@H]2CC(=O)c3c(O)cccc3[C@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cc(O)cc(O)c21 59182976 LTJCWOKEBIDYKL-XETJZTBLSA-N 478.456 4.261 30 1 JIEF biogenic O=C(CC1CC1)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C#Cc2ccccc2)cc1 95793493 VCAZTHIBUKVLAQ-ZKZHHWRMSA-N 473.613 4.001 30 1 JIEF Cc1noc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)c1C 102141012 OWNGFADJPFCSPQ-UHFFFAOYSA-N 457.895 4.034 30 1 JIEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2)CCO4)c1 103270763 CBDFEHZTEPLMIJ-JXMROGBWSA-N 453.546 4.122 30 1 JIEF CC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146899317 LSXHNJDJHPKQJE-UHFFFAOYSA-N 479.650 4.427 30 1 JIEF C=CCN1C[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C 195413076 CZRSGZDEKBWSLH-OYNBACHHSA-N 471.638 4.160 30 1 JIEF CC[C@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772613680 HUXWVMXMMHUYLB-HXUWFJFHSA-N 465.893 4.337 30 1 JIEF CO[C@H]1CC(=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)C(=O)[C@H]5O[C@]534)[C@@]12C 2356466452 GPGPDBWJEGPHOF-FAOJZPPHSA-N 498.616 4.478 30 1 JIEF C=CCNc1nc(NCC)nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)n1 13650750 LKSQKGFXLMTNSY-UHFFFAOYSA-N 483.664 4.390 30 1 JIEF C=C1CC[C@H]2[C@@H](OC(=O)[C@]2(O)C[C@@]2(C)CCC(=O)[C@@]3(C)CC[C@@H]4C(=C)C(=O)O[C@H]4[C@@H]32)[C@@H]2C(=C)CC[C@H]12 169669372 DLIISCBVNDNVDV-NCONKKRKSA-N 494.628 4.465 30 1 JIEF CC=C[C@@H]1O[C@]1(C)c1cc(=O)c2c(CC(=O)O)cc3cc4c(c(O)c3c2o1)C(=O)CC[C@@H]4OC(C)=O 2356419073 GMKMVBAGONGKOV-BATDWUPUSA-N 492.480 4.050 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CCC5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356732212 GHPNNGXAFJHTRF-UBZSJVONSA-N 454.607 4.428 30 1 JIEF N#CCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82191937 VUDCESALCUCNOG-RRPNLBNLSA-N 467.569 4.112 30 1 JIEF CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccc(Cl)cc2)c2cc(Cl)ccc21 98084671 OXNQNGJCSFHNJJ-HKOYGPOVSA-N 450.395 4.330 30 1 JIEF COc1cc(O)c2c(c1C(=O)NCc1cc(C)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C 101468099 KVFPTXVSNKAQIX-GDLZYMKVSA-N 499.519 4.310 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2noc([C@@H]3CCCN3)n2)cc1 587883473 MDOVUYDARXWJSV-FQEVSTJZSA-N 455.345 4.178 30 1 JIEF COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCCC[C@H]1CCO 1857632014 RYTIWORNXIMLRE-NRFANRHFSA-N 461.566 4.259 30 1 JIEF CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c2c1cc(C#N)cc2C(F)(F)F 39365897 LKMLKBXKMVYQRJ-OAQYLSRUSA-N 451.876 4.155 30 1 JIEF CCCCCCCc1ccc(C/C=C/[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O)cc1 43274221 HHUCAPSXGUCQNX-MYNWTCEVSA-N 465.656 4.428 30 1 JIEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)COC(=O)CCC)CC=C(C)[C@H]23)[C@](C)(OC(=O)[C@H](O)CC)CC[C@@H]1O 66264092 LGCBXJHPKWYGGG-ZEOQMOKSSA-N 492.653 4.106 30 1 JIEF CCC#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82081077 JUECHULMHKPVGH-LJQANCHMSA-N 463.515 4.016 30 1 JIEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@H](O)C2)cc1NC(=O)c1ccccc1 101074495 ARKJJKUCGDXNGF-OAQYLSRUSA-N 489.524 4.218 30 1 JIEF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(F)c2N2CCCC2)CC1 205143118 HXDCBENEZOLFFC-UHFFFAOYSA-N 457.390 4.173 30 1 JIEF COC(=O)[C@H](C#N)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1[N+](=O)[O-] 587878143 OWEGQQSVMAFIJT-MRXNPFEDSA-N 494.718 4.046 30 1 JIEF C[C@H](C(=O)C(F)(F)F)[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695489 IBFJDBCDLWXMRA-HDMZQJPESA-N 463.349 4.455 30 1 JIEF CCO/N=C1\C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@]1(C)CCC(=O)Nc1c(O)ccc(C(=O)O)c1O 1857648941 GNHBMMWIPKAVGQ-SKNZJEDHSA-N 484.549 4.057 30 1 JIEF CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(O)=C5C(=O)[C@H](CCCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21)N(C)C5=O 2356343413 OZOYWVDYIKBBMO-QQFHIBDLSA-N 492.660 4.357 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@H](C)C2=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2356671455 AASNMOOLVFBNQX-HDPMYIOMSA-N 452.591 4.301 30 1 JIEF Cc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 1650978 VVRKXKGWVTVUGW-UHFFFAOYSA-N 480.549 4.475 30 1 JIEF CC(C)c1cccc(C(C)C)c1N/C(O)=N\S(=O)(=O)N(C[C@@H]1CCCO1)C[C@@H]1CCCO1 13747407 DHXMNCNMFKLDSV-OALUTQOASA-N 467.632 4.164 30 1 JIEF C#CCN(C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC 27554653 ROJLUXLBSFMOTM-FQEVSTJZSA-N 454.998 4.021 30 1 JIEF CCCCCCCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)N[C@H]1CCOC1=O 587623152 MHRVTEBOYVHCCY-HNNXBMFYSA-N 461.360 4.365 30 1 JIEF CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(C(=O)N2CCOCC2)=C\C1 1772618539 KOERUSLJLUTHKG-OZYJYQEASA-N 499.648 4.239 30 1 JIEF CC1=C(CO)C(=O)O[C@H]([C@@H](C)C2=CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356422765 HDLZLRVXLIHVJS-FZOXCHIYSA-N 452.591 4.062 30 1 JIEF COc1ccccc1CCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccccc2F)n1 82151674 QJAMKSPDLNXMBF-UHFFFAOYSA-N 472.524 4.215 30 1 JIEF CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@]4([C@@H]21)[C@@H](CCN=C(N)N)C3 85571243 KMSUNHYZEZEGPU-DBRQGTCNSA-N 465.594 4.017 30 1 JIEF biogenic,in-vitro COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CCC(F)(F)F)C[C@H]23)cc1 95875688 QKINXIGIIZMJGG-MZKUHISZSA-N 472.551 4.272 30 1 JIEF Cc1ccc(C(=O)N[C@H](COc2cccc(/C=C/C(=O)NO)c2)Cc2c[nH]c3ccccc23)cc1 299838380 QGYJDBSYAODHMF-UDFXALJUSA-N 469.541 4.415 30 1 JIEF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2)c(C)c1C 586950663 JNMRGNRNFATGRJ-UHFFFAOYSA-N 471.546 4.058 30 1 JIEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@]21C 587560473 CCJMVASPQUBSHE-IYINJBRZSA-N 459.546 4.163 30 1 JIEF Cc1ccc(S(=O)(=O)n2cccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897027 PWQZUDDWEBYWFD-UHFFFAOYSA-N 461.370 4.051 30 1 JIEF COCCSC1=C(C)[C@]2(N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccccc2C1=O 962625755 CULXQUDVVUJLJR-HXOBKFHXSA-N 493.503 4.278 30 1 JIEF CCCNC1=C(c2ccccc2)C(=O)[C@@H]2C(/C=C/S(=O)(=O)c3ccccc3)=CC=C[C@@H]2C1=O 1911570970 ABCSVZOBUYRZEQ-WEBCQVJHSA-N 459.567 4.265 30 1 JIEF C#CCCCC[C@H](C)C(=O)NCCCC[C@H]1C(OC)=CC(=O)N1C(=O)[C@H](C)CCCCC#C 2356832945 IDXOHNKKJPWXGM-ZRBLBEILSA-N 456.627 4.200 30 1 JIEF COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccco2)cc1 26277777 CBKKHHSQVZVIBM-UHFFFAOYSA-N 493.541 4.173 30 1 JIEF C#CCCCCCNC(=O)c1coc([C@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29211663 ZLSQZUKYIFZOES-FDHFVPJWSA-N 464.562 4.119 30 1 JIEF C=CCN(CC=C)c1nc(NCc2cc(OC)c(OC)c(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066176 NILIXKKJIJUUIH-UHFFFAOYSA-N 493.564 4.489 30 1 JIEF CCc1cccc(C)c1/N=C(\O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F 82124607 RXJDFRNSHHIUQL-UHFFFAOYSA-N 482.581 4.239 30 1 JIEF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccc(C#N)cc2)C1 95572764 MPJOVRKUUKKCTR-YRVBYWCVSA-N 465.557 4.076 30 1 JIEF CC[C@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(C#N)cc1 96272653 SQHOHRAPERDRPS-FQEVSTJZSA-N 453.481 4.233 30 1 JIEF Cc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cc1F 204942101 QIZAFOSWIXRXQX-UHFFFAOYSA-N 450.493 4.222 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 587919752 VCBNANKQGGYSHZ-UHFFFAOYSA-N 455.967 4.109 30 1 JIEF N#Cc1ccccc1N1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)cc(F)c2F)CC1 1857633591 QYKXCWULIIPAOP-UHFFFAOYSA-N 485.494 4.038 30 1 JIEF C=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H](O)C(=C)C)ccc(O)c4c(=O)c3c2[C@@H]1O 2356323096 IDULGMFKHUPETB-HLOKDREVSA-N 452.503 4.203 30 1 JIEF 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N#CCCN(c1ccc(/C=C2\N=C(Cc3ccccc3)OC2=O)cc1)S(=O)(=O)c1ccccc1 5723857 MAXPNGCWIHJGTL-MOHJPFBDSA-N 471.538 4.334 30 1 JIEF CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 66073899 FLHFDHASGBHRBU-UHFFFAOYSA-N 488.701 4.450 30 1 JIEF COc1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1 72119844 SPGBDMXCKHTJOK-FARCUNLSSA-N 460.438 4.247 30 1 JIEF CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCNC(=O)CC(C)C)cc1 73221671 CAWDNSHBNQWPCJ-RUZDIDTESA-N 478.589 4.388 30 1 JIEF C[C@@]1(C2CCCCC2)CC[C@@H](O)[C@@]2(C)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 85542361 BNVJWRACZUADGY-OKNPNYDESA-N 498.660 4.464 30 1 JIEF biogenic,in-vitro N#Cc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12 113504799 OIWKELLPLVVFHA-UHFFFAOYSA-N 474.395 4.023 30 1 JIEF CC[C@H](C)C(=O)C1=C2OC(C)(C)[C@H](O)C[C@@]2(CC=C(C)CCC=C(C)C)C(=O)[C@@](C)(O)C1=O 2356493487 UXKZHMQGYBFVID-BKOJROOZSA-N 460.611 4.388 30 1 JIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)C[C@H](C)O)=C3C2=CO1 2356595908 XFZRKXHYEWJKIR-ZATCZYFKSA-N 458.938 4.361 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@H](C)c3nc4ccccc4[nH]3)C[C@H]1C)C2=O 2356610217 GJYDYCSGFGFYLV-FUIYZNBFSA-N 481.936 4.391 30 1 JIEF CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1 61927413 DISUXJLOFCCDDX-QFIPXVFZSA-N 457.490 4.124 30 3 JIEF CCCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCC1=O 64235573 WYCMVEQIDMYVSI-NRFANRHFSA-N 450.620 4.371 30 1 JIEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@H]2CN(CC4CC4)[C@H](C)CO2)[C@]13C(=O)O 101179794 FINKDULRVZHQGY-YIEJTJCUSA-N 485.665 4.384 30 1 JIEF C=C1[C@H]2C[C@H]3OC(=O)C=CC=C[C@H]([C@@H](C)O)OCCC(C)=CC(=O)OC[C@@]4(CCC(C)=C[C@H]4O2)[C@]13C 299807124 QRZOAFBSHUOELI-QRWRCOJUSA-N 498.616 4.130 30 1 JIEF C#CCOc1ccc(-c2nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3[nH]2)cc1 587563504 ICXZYBRKOMZAOD-UHFFFAOYSA-N 479.584 4.242 30 1 JIEF COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)Nc3ccc4c(c3)COC4=O)c2)cc1OC 1857654027 JEXBBMRHKZSKNJ-UXBLZVDNSA-N 473.481 4.288 30 1 JIEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2C[C@@]1(C)C(=O)C1=C2[C@]2(C)CC[C@H](O)C[C@@]23O[C@@H]3C1=O 2356706619 NQJNHLHHPPGXNC-GZYBRWKCSA-N 456.623 4.015 30 1 JIEF CCCCCCCCC[C@@H]1NC(=N)N[C@]2(CCCO2)[C@H]1C(=O)OCCCCCCCCNC(=N)N 2356864414 VULOMVZASJJUTE-VRUMLPLGSA-N 494.725 4.113 30 1 JIEF CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(C3CCCCC3)cc2)C(=O)O)CCCC1 27209072 YKSVTDRPPKKFOZ-VXKWHMMOSA-N 474.667 4.230 30 1 JIEF COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCc2ccccn2)N[C@@H]1c1cccc(F)c1 66136667 OTIGNIYTQKIYDO-RUZDIDTESA-N 458.537 4.413 30 1 JIEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@@]4(O)C[C@@H]5CO[C@@H](C4)O5)n3)cc2n1 100014544 BSIXMMYGVHKSOF-LIKDZFNVSA-N 455.470 4.063 30 1 JIEF O=C1/C(=C/c2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 100789705 LDINXOXSKGHJMD-IVTUVPETSA-N 479.576 4.372 30 1 JIEF N#Cc1ncc2nc1OC/C=C/COc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2 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N#Cc1cccc(C[C@@H]2C(=O)Nc3cc(Cl)ccc3C(=O)N2Cc2ccc(C(=O)O)cc2)c1 1857646790 VYFYFDXEIONNJN-JOCHJYFZSA-N 459.889 4.116 30 1 JIEF COC1=C(OC)[C@H](OC(C)=O)[C@H](CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)CO)[C@@H](C)C1=O 2356660788 MQJJTTDUYLCOJW-VDEHWKIFSA-N 464.599 4.010 30 1 JIEF CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCC3=CCNC(N)=C3)c2)[C@@H](O)CCCC1 2356866370 WOVLFWRAMBIRBX-CPPMQADQSA-N 482.665 4.145 30 1 JIEF COc1ccc([C@@H]2CC(=O)N([C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)C2)cc1OC1CCCC1 29472300 ZBWMHPXPSIOXHC-MERSGSKISA-N 476.573 4.477 30 1 JIEF CC1(C)CN(Cc2noc(-c3ccccc3)n2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72120090 BFIFHVSHJDBNEF-IBGZPJMESA-N 456.424 4.443 30 1 JIEF N#CCCN(CCC#N)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1 82158566 OQUGBKOMPRCTPB-UHFFFAOYSA-N 467.508 4.079 30 1 JIEF C[N@+]1(CC(=O)c2ccsc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1 253684830 RCWPNVPTHVJCPA-IPBJYNAHSA-O 482.576 4.397 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 587916860 WTIKBYGSCNWDIZ-UHFFFAOYSA-N 464.877 4.231 30 1 JIEF CCN1C(=O)/C(=C2/C(=O)Nc3ccc(C#Cc4cc(Cl)ccc4OC)cc32)SC1=S 587920987 OTABVMIPAWSNIO-HNENSFHCSA-N 454.960 4.292 30 1 JIEF CC1(C)OB(c2cc([C@]3(C4CC4)N[C@H](C(=O)O)Cc4cccc(F)c43)ccc2Cl)OC1(C)C 962923229 QHTUQKYTUBJDSW-CPJSRVTESA-N 471.765 4.031 30 1 JIEF C=C(C)[C@H](O)CCOc1ccc([C@@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@@H]23)cc1OC 2356422526 OKXRLXUNJVHLEO-PRRCRQMASA-N 454.519 4.205 30 1 JIEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)c(O)c(OC)c1)O2 2356434304 LVSKSDAXVMANGO-UWJYYQICSA-N 470.518 4.430 30 1 JIEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4CNC(=O)O[C@H]4CCOC4)o3)cc21 13553717 JOPFFCLDCVAZLW-IBGZPJMESA-N 457.490 4.464 30 1 JIEF Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccs1)c1ccc(C#N)cc1 35049846 YJNGMDBYFVYMGU-UHFFFAOYSA-N 491.642 4.251 30 1 JIEF C=C1CC[C@@H]([C@H](CCC=C(C)C)CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H]2C=C(C)CC[C@H]12 38281328 QPUWSOCUCGRBKP-UPCKKOMFSA-N 462.627 4.314 30 1 JIEF CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(N/N=C\c3ccccc3)nc(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 66111472 APNLBOFOPGKBDN-KBEBEBKOSA-N 484.516 4.325 30 1 JIEF C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@]2(O)OC 85546298 PVCUTHKLMZNKNH-SKOLZNIJSA-N 462.586 4.497 30 1 JIEF biogenic,in-vitro COCCNC1=NC(CC(=O)/C=C/c2ccc(O)c(OC)c2)=C[C@H](c2ccc(O)c(OC)c2)S1 100115887 GXQVYMVSHGFGFM-PTGVWUEVSA-N 484.574 4.051 30 1 JIEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(NC(C)=O)c(OC)c2)ccc1NC(C)=O 102820556 ONPWCIUKVPLERA-OEHUVLJNSA-N 450.491 4.358 30 1 JIEF CC1=C2[C@H](O)C[C@]3(C)[C@H]([C@@H]4O[C@@H]4[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@]53C)[C@@]2(C)C=C(O)C1=O 238788787 KWBIRJSXSLHXJS-KJTHUHFYSA-N 482.617 4.410 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H](C#N)C1 587342890 HRSBPRBQDPXRQY-YVPSIOQSSA-N 452.482 4.410 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Br)C(=O)C=C2Br)N1 587684353 QIXNHVREAXGELN-MLXNANBUSA-N 479.969 4.458 30 1 JIEF CC(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1[N+](=O)[O-] 587877496 NEOMMVHISOXSKI-UHFFFAOYSA-N 499.148 4.333 30 1 JIEF C[C@H](NC(=O)CC#N)c1ccc(CN2CC(=O)c3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772638857 AXPJRRTXJCWNIJ-JXFKEZNVSA-N 453.489 4.010 30 1 JIEF C=C(CC[C@]1(C)O[C@H]2O[C@@H]3C[C@@H]1[C@@]21CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4C[C@@H](O)[C@@]2(O)[C@H]31)C(C)C 2356607622 XJLWIBHADPJVNO-ORYUFNELSA-N 460.655 4.188 30 1 JIEF C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccn2)cc1 3946530 AMEWCLDVKLXCCZ-TUJXVDMFSA-N 461.543 4.462 30 1 JIEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cc(C(F)(F)F)ccc3F)cc2)s[nH]c1=O 34802682 AFKUWDZGALVUAF-JTQLQIEISA-N 470.448 4.216 30 1 JIEF CCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)C1=O 101631425 DAHDQVYRQXIMBG-UHFFFAOYSA-N 456.491 4.239 30 1 JIEF N#Cc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2 101674491 ZTAFTTQWZQTJCY-UHFFFAOYSA-N 491.475 4.103 30 1 JIEF COC(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143674424 BXWVWUDCGOGEIF-DEOSSOPVSA-N 481.508 4.171 30 1 JIEF C[N@@+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1 253694576 BDWGATIFULLOLF-INJOXJOKSA-O 476.547 4.335 30 1 JIEF CC(C)(C)OC(=O)Nc1cc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887173 CUIYVICRSYINEG-UHFFFAOYSA-N 462.333 4.258 30 1 JIEF COc1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OCC(F)F 587891724 FEZUIQPCBZAWLH-UHFFFAOYSA-N 487.286 4.459 30 1 JIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CC(=O)C[C@H](C(=O)NCCCN=[N+]=[N-])C2 963191155 GRGLHGXYGTTXLZ-BBVWWWHTSA-N 456.550 4.191 30 1 JIEF CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)N[C@H]1CC[C@H](C(C)(C)O)CC1 1772589984 XDKFQVXZEGPDPB-MXVIHJGJSA-N 460.582 4.172 30 1 JIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1nnc(-c2ccccc2)c1I 1772622363 UXBPRHGBARQXMO-FQEVSTJZSA-N 497.292 4.076 30 1 JIEF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(Cc3ccc(C(=O)NO)cc3)c2c1 1772651162 VTZNCZMXJPQUPZ-UHFFFAOYSA-N 490.512 4.074 30 1 JIEF C[C@@H](CCC(=O)N=C1N=CC=N1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356317178 UNVCNMNWVCVGBN-GEASOJEKSA-N 455.643 4.431 30 1 JIEF CC1=C[C@@H]2[C@H](CC=C(C)[C@H](OC(=O)C=Cc3ccccc3)[C@@H]3[C@H](O)[C@H](C)C[C@@]3(O)C1=O)C2(C)C 2356534345 ZBELSIALTHIOTO-QGHJTFLLSA-N 464.602 4.497 30 1 JIEF C=C1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCF 27206026 MLTXXTSEJXJGJU-MXHGPKCJSA-N 498.563 4.350 30 1 JIEF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@@H]3C(=O)NCCC#N)ccc2c1 82192180 ONJBVPXHTDXEQF-MHBGZZOHSA-N 485.584 4.168 30 1 JIEF CC[C@H](C)[C@@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 98084233 OGXZPPQKOPSYNJ-CDNPAEQRSA-N 482.646 4.239 30 1 JIEF COC(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1 143691634 LSUVGQDQWUXKCN-RUZDIDTESA-N 495.535 4.479 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C=CC5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 153235289 FSIBSFURVAMCTO-HZRISEJCSA-N 452.591 4.204 30 1 JIEF N#C[C@]12C(=O)N3C(=N[C@@H](c4ccco4)N[C@@H]3c3ccco3)[C@@]1(C#N)[C@@H](c1ccco1)NC1=C2CCCC1 169290742 SJCMULPQDSQJCF-ZHCAPYCWSA-N 494.511 4.199 30 1 JIEF C=C1[C@@H]([C@@]2(C)C=C[C@@H](O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 238751630 PASLSFVWUCNZSZ-HTOVRDFTSA-N 470.562 4.130 30 1 JIEF C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]132 253915557 BFUCTROUWLSVBH-JDCKPBKCSA-N 468.546 4.338 30 1 JIEF O=C(O)/C(O)=C/C(=O)c1ccc(N2CCN(C(=O)c3cccc(-c4ccccc4)c3)CC2)cc1 261189559 YPKNUIBEJRJWGE-BWAHOGKJSA-N 456.498 4.025 30 1 JIEF CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889511 YLRCAZVFYPXZTN-UHFFFAOYSA-N 474.300 4.270 30 1 JIEF CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892990 QQPRKMVICYRXHX-UHFFFAOYSA-N 464.292 4.126 30 1 JIEF C[C@]1(c2ccc(OC(F)(F)[C@H](F)OC(F)(F)F)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962920823 MGVIXCITEFEYJW-BMGDILEWSA-N 467.337 4.492 30 1 JIEF CCCCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 1857541743 ALSHHLVHACWZSG-DHKUYNFPSA-N 488.621 4.094 30 1 JIEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4cccnc4)CC3)s2)cc1 1857746653 VGJBNNMDXOOEOP-OAQYLSRUSA-N 489.597 4.266 30 1 JIEF N#Cc1cc(F)cc(N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)c1 1857771510 NTKHRYLRDAXKRH-CYBMUJFWSA-N 479.388 4.150 30 1 JIEF Cn1cncc1[C@@H](OCc1c(-c2cc(F)ccc2F)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587367 PTTLMXCKVOMVSG-VWLOTQADSA-N 471.467 4.114 30 1 JIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1 20560972 YGPYLLVFMMYZSG-RIKAJTTJSA-N 457.523 4.197 30 1 JIEF COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1 26281817 SEXKJERBKVAFLC-RUZDIDTESA-N 453.608 4.043 30 1 JIEF CCCCCCCCO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)N=C(O)[C@]1(C)Br 38155315 CWSNJUKGLKPUHQ-HUIPPAIASA-N 476.372 4.022 30 1 JIEF CCCC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1 58591761 LGIDSVCNVDQXNT-XKZIYDEJSA-N 461.541 4.457 30 1 JIEF CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)N[C@@H]1CCOC1 98185465 WMYKMOOQPJEXRC-JOCHJYFZSA-N 478.568 4.441 30 1 JIEF CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)CC(=O)C(C)(C)C/C=C(\C)C2=O 238751043 DDZFDKVXEAOLQA-HQSISCBMSA-N 496.600 4.382 30 1 JIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(Br)ccc2Oc2nc(N)c(C#N)cc21 587370333 FIEUDGVXDFUYFY-QFIPXVFZSA-N 463.291 4.203 30 1 JIEF N#Cc1c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1F 587893605 ZCEGXYNQFQXODC-UHFFFAOYSA-N 455.114 4.059 30 1 JIEF COc1ccc([C@]2(CNC(=O)CCC(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963193909 MJMWREHDMUNCCD-LITSAYRRSA-N 483.568 4.043 30 1 JIEF CC(C)[C@H](C)CC(=O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 2356662840 JEWYMSVUMXEKNU-AOKAMLMFSA-N 460.655 4.078 30 1 JIEF COc1cc(CCN2C(=O)N[C@@H](CCc3ccccc3)C(C(C)=O)=C2C)cc(OC)c1OC 8682086 SLUNEBJSGLNJHR-NRFANRHFSA-N 452.551 4.145 30 3 JIEF C=C1CC[C@H]2[C@]3(C)C[C@H](O)[C@H](C(C)(C)O)O[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O 3994486 GYPSSOCDVXLZDC-CPQDPSFFSA-N 474.638 4.486 30 1 JIEF in-vitro CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)c3ccccc3)n12 28564831 GBZIUPAPXTXTRI-OFNKIYASSA-N 491.544 4.113 30 1 JIEF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@H]1C(=O)O[C@@H]2CCCC[C@@H]2C1=O 36140170 HEPDTGVXOWKJPR-MYDTUXCISA-N 466.559 4.154 30 1 JIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1 82230978 YGPYLLVFMMYZSG-KXLLWLFFSA-N 457.523 4.197 30 1 JIEF N#C[C@]12C3=N[C@H](c4ccco4)N[C@H](c4ccco4)N3C(=O)[C@]1(C#N)C1=C(CCCC1)N[C@@H]2c1ccco1 103014925 SJCMULPQDSQJCF-JCDURZGSSA-N 494.511 4.199 30 1 JIEF C=CCN(C(=O)CSc1nc2nncc-2c(O)n1-c1ccc(Cl)cc1)c1ccccc1 103976092 ZOVLBJFTOTWGPB-UHFFFAOYSA-N 451.939 4.437 30 1 JIEF CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 167398071 LPCFSKYWYNICAE-UHFFFAOYSA-N 494.643 4.092 30 1 JIEF COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C-]2C#N)cc1Cn1nc(C)c([N+](=O)[O-])c1C 169688862 PETXSAZHWJUURK-OAQYLSRUSA-N 476.513 4.297 30 1 JIEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@]12C 238787490 HOSKJNBXHHQZGX-CVHPJSRJSA-N 464.558 4.484 30 1 JIEF CC1(C)C[C@@H](O)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(C=O)[C@@H](O)CC[C@]43C)[C@H]2C1 255262463 RJEBVLDZINEMCO-WJBDEABOSA-N 488.709 4.262 30 1 JIEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)C1=O 587039594 TUUCFLRJEMYMQU-NSHDSACASA-N 450.236 4.017 30 1 JIEF CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@H]1c1ccc(C#N)cc1C(N)=O 1772582341 FCHAXAQFWFKEDF-FQEVSTJZSA-N 486.450 4.126 30 1 JIEF 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COC(=O)c1ccccc1Oc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887486 OZGGSVDQWCTXIZ-UHFFFAOYSA-N 470.312 4.073 30 1 JIEF COCCNC1=C(Cl)C(=O)c2ccccc2[C@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962719199 SNPMDVYWLGLQJH-IVCQMTBJSA-N 473.013 4.316 30 1 JIEF CCCCNC(=O)c1ccc2c(c1)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2 1772613278 ONMREEGYKJDYSO-LJQANCHMSA-N 472.492 4.170 30 1 JIEF COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)cc12 1772627767 IJCIUYHKCPCMCR-UHFFFAOYSA-N 474.876 4.099 30 1 JIEF Cc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@@H](c2ccccc2)[C@H]1C(=O)N[C@H](CS)C(=O)O 28713142 LYPFZFHVEADHAK-QYOOZWMWSA-N 489.641 4.236 30 1 JIEF Cc1cc(C)cc(Oc2c(CN3CCC[C@H](C#N)C3)c(C)[nH]c(=O)c2I)c1 45245108 MMNOLTPDJJCYIX-MRXNPFEDSA-N 477.346 4.433 30 1 JIEF COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OCC[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CC2 85626671 VTXUBPWXJMWJJG-XQBPLPMBSA-N 476.569 4.491 30 1 JIEF biogenic,in-vitro CC(C)(NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 213409271 XJTUBPYIIOWNPG-URXFXBBRSA-N 481.637 4.103 30 1 JIEF CC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@H]2C1 238758442 KVMGTXYOMRXERQ-HLJWNXLPSA-N 472.622 4.257 30 1 JIEF CC(C)=CCC/C(C)=C/CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 254010698 HLJKMMPNBJAFSQ-FEUUDYDQSA-N 494.632 4.005 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)[C@H](C#N)C1 962962537 WCTIXJSJCYLQIQ-WAIKUNEKSA-N 465.516 4.333 30 1 JIEF CCCCCCCCNC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)NCCCCCCCC 1772604757 CAYUNPVPDDZEIX-UHFFFAOYSA-P 456.760 4.093 30 1 JIEF CCC(=O)O/N=C1\C=C2C[C@H](C)[C@@]3(C)Cc4cc(OC)c(OC)c(OC)c4[C@@]23C(OC)=C1OC 1911578352 RXXOBRBOPWBXGT-UZDPLFMCSA-N 471.550 4.306 30 1 JIEF C=C(CC[C@@]1(C)O[C@H]2O[C@]34[C@@H]5[C@@H](O)C[C@@H]1[C@@]25CC[C@@H]3[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]4O)C(C)C 2356510996 ULMXQCHYFQWPAN-INJMXCSGSA-N 460.655 4.188 30 1 JIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H]([C@H](C)COC(=O)CCC)CC=C(C)[C@H]23)[C@](C)(OC(=O)[C@@H](O)CC)CC[C@@H]1O 2356586712 LGCBXJHPKWYGGG-IFBQANLOSA-N 492.653 4.106 30 1 JIEF CC1=C/C(=C2/C=C(C(=O)Nc3c(C(=O)c4ccc(C)cc4)oc4ccccc34)NN2)C(=O)C=C1 103917346 WGJGBJGGIGLRGU-FMQUCBEESA-N 451.482 4.242 30 3 JIEF COc1cc2c3c(c1OC)-c1c(ccc4c1OCO4)C[C@@]3(C#N)N(C(=O)c1ccccc1)CC2 1619617 VRXSSIKSYXDIOR-MHZLTWQESA-N 454.482 4.073 30 1 JIEF N#CCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 4500232 KVSSOWBCBOIFLG-UIOOFZCWSA-N 469.541 4.309 30 1 JIEF O=C(CN1CCN(C/C(O)=N/c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Br)cc1 20766961 VHWRRTWZPPFYPT-UHFFFAOYSA-N 499.331 4.312 30 1 JIEF C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)=C(c2ccc(/C(N)=N/O)cc2)O1 72170905 OXFAWCXOSSITIG-VWLOTQADSA-N 493.541 4.254 30 1 JIEF C=CCNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587370199 VOCFFJNEHYXXBG-ILBGXUMGSA-N 467.518 4.270 30 1 JIEF C=CC[C@]1(CNC(=O)OCC)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963016929 MWYOSQFXFPAQDE-LVXARBLLSA-N 495.963 4.491 30 1 JIEF C/C(=C\[C@H]1C[C@H](C)C(=O)O1)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 1857564017 DBCOZDMIVDWFEY-PMTMIFSDSA-N 496.644 4.340 30 1 JIEF O=C(COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc2c(c1)COC2=O 1857642155 TVHVUVDYTBTJCW-KGVSQERTSA-N 458.426 4.179 30 1 JIEF CC1=C[C@@H]2CC3=C(C(=O)C[C@]4(C)[C@@H]3C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5CC[C@H]34)[C@@H](C)[C@H]2OC1=O 2356585473 REUCSCMILGJJCP-NYKJGYOXSA-N 492.612 4.385 30 1 JIEF CC[C@H](C)C=C(C)C=CC(=O)C=C(O)C1=C2C3=COC(C[C@H](C)O)=CC3=CC(=O)[C@]2(C)OC1=O 2356692642 FWTGCDREDHTRMA-MCGQKYITSA-N 466.530 4.236 30 1 JIEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2C[C@@]1(C)C(=O)C1=C2[C@]2(C)CC[C@H](O)C[C@]23O[C@H]3C1=O 2356706618 NQJNHLHHPPGXNC-AVRAIGQUSA-N 456.623 4.015 30 1 JIEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)cc4)C[C@H]2C3)c1 28649815 CNWBIDNIDQATHZ-SLFPBUGXSA-N 462.569 4.108 30 1 JIEF CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1 34804102 SWGQDPWKPYZEEH-SFHVURJKSA-N 465.413 4.372 30 1 JIEF COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1 43151686 MQPJKTGBSCCWTI-UHFFFAOYSA-N 485.997 4.292 30 1 JIEF in-vitro Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccc(C#N)cc5)cc4[C@H]32)cc1 95878540 MUKQGGUEJYKYSZ-DFCKQENNSA-N 459.571 4.072 30 1 JIEF COc1ccc([C@@H]2CC(=O)C(/C=N/CCN3CCN(/C(S)=N/c4ccccc4)CC3)=C(O)C2)cc1 101491213 LMYPWVZENDUGHJ-KUDAPRQGSA-N 492.645 4.260 30 1 JIEF C[C@H]1C[C@H]2[C@@H]3CC[C@H](c4ccc5c(O)nc(O)nc5n4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 587561267 OPOHKTWZVHUHCL-CHLPGANFSA-N 463.578 4.268 30 1 JIEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)cc1C(=O)O 587877404 ITUHXDDFAWWBAY-UHFFFAOYSA-N 471.134 4.173 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]cc(I)c2c1 587894878 FWQSNYSELWLHHI-UHFFFAOYSA-N 484.124 4.185 30 1 JIEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1C(=O)C(OC(C)=O)=C(C)[C@H](O)[C@H]1OC(=O)/C(C)=C\C 1857755218 IGEJCQXGEKASDV-CEBAUTCHSA-N 488.577 4.052 30 1 JIEF CC=C(C)C(=O)[C@@H]1C[C@@H](OC(C)=O)n2ccc(COC(=O)C(=CC)COC(=O)C=C(C)C)c21 2356610441 KCFXJUMCIGNVAW-NHCUHLMSSA-N 457.523 4.071 30 1 JIEF COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 104005576 CDRZGXBRCRQWSZ-NOOAEOOLSA-N 456.498 4.036 30 3 JIEF CC(C)=CC[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13328131 ZRQNGEMSRIKRHE-JOCSGSGBSA-N 462.454 4.113 30 1 JIEF CC/N=C(\c1ccc(OC)c(OC)c1)N1CCCc2cc(C3=NNC(=O)S[C@@H]3C)ccc21 13904527 NNDBXESVYQQFSH-KEWXSAMVSA-N 452.580 4.472 30 1 JIEF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 82214156 CDYRSBSLFSVROT-FYSPASCKSA-N 475.589 4.048 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1 82230887 NMBRQKGRWJWQEW-KVUDANGJSA-N 471.550 4.117 30 1 JIEF Cc1nnc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)cc2)o1 95582913 YWCPQIVCGAAHFG-UHFFFAOYSA-N 451.439 4.044 30 1 JIEF COc1ccccc1C#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)c1ccc(F)cc1)[C@@H](CO)N2 95877708 VRGSZUZZWQHOGJ-RWUBSVTLSA-N 456.517 4.224 30 1 JIEF C[C@@H]1[C@H](OS(=O)(=O)c2ccc3[nH]c(=S)sc3c2)C[C@H]2[C@]3(C)CC[C@]2([C@H](C)C(=O)O)[C@H](O)[C@H]13 100735757 YRQPHMVBIFSQKD-ABORLCBCSA-N 497.660 4.187 30 1 JIEF C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)O)[C@]12C 114187766 OQLGEBFKDSZURT-CHMGBORNSA-N 456.535 4.474 30 1 JIEF N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Br)c1 149979627 XABSFMAMCNTSEI-KRWDZBQOSA-N 467.270 4.227 30 1 JIEF N#C[C@H]1C[C@@H](OC(=O)NC2CCCCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 221862143 JRXLXONTPFENPI-JJXUHFIVSA-N 468.533 4.157 30 1 JIEF C[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1)C1CC1 222977699 IJURGNQOZFJRRL-NZEZWHPISA-N 460.504 4.366 30 1 JIEF CS(=O)(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224564723 ZSGUFCFIQTTZBC-FQEVSTJZSA-N 475.448 4.137 30 1 JIEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3cccnc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c1ccccc1)c1cccc(Cc2nnn[nH]2)c1)C(F)(F)C(F)(F)C(F)(F)F 28092070 VGHGHTPQIUGVQE-UHFFFAOYSA-N 461.341 4.157 30 1 JIEF O=C1C[C@H]2CC(=O)c3c(O)cccc3[C@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cc(O)cc(O)c21 59182977 LTJCWOKEBIDYKL-WUTCKBNWSA-N 478.456 4.261 30 1 JIEF biogenic CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1 101183611 QCLBQZQSWVXYHY-OQBIKMBDSA-N 455.356 4.301 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](C#N)C1 587342883 HRSBPRBQDPXRQY-RQYMNKHTSA-N 452.482 4.410 30 1 JIEF COc1cc2c(cc1OC)[C@@]1(CCCOc3ccc(B4OC(C)(C)C(C)(C)O4)cc31)N(C)[C@H](C)C2 962560569 CTOFMHGKDQNPCW-KWMCUTETSA-N 479.426 4.296 30 1 JIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC(=O)C[C@@H](C(=O)NCCCN=[N+]=[N-])C2 963191167 GRGLHGXYGTTXLZ-QQSVUBKYSA-N 456.550 4.191 30 1 JIEF CC[C@@H](COC)Oc1cc(Oc2ccc(S(=O)(=O)OC)cc2)cc(C(=O)Nc2nccs2)c1 84615983 FDKFFOPQLBQTMX-INIZCTEOSA-N 492.575 4.327 30 1 JIEF O=[N+]([O-])c1cc(/C(O)=N/C(=N/O)N/N=C/c2c3ccccc3cc3ccccc23)cc([N+](=O)[O-])c1 84690582 CQCFRJXFMGIBOW-ZMOGYAJESA-N 472.417 4.483 30 1 JIEF COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@@H]23)cc1 95873150 QHFUEYPGOWMIIW-GKRYNVPLSA-N 472.629 4.036 30 1 JIEF CN/C(=N\OCc1ccccc1/C(=N\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 103292300 CYEWQNYGDQDWTF-STBIYBPSSA-N 491.388 4.346 30 1 JIEF O=CC(C=O)c1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1[N+](=O)[O-] 587261545 DKBNGJCMDMGFTQ-UHFFFAOYSA-N 467.073 4.145 30 1 JIEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(N2CCCCC2)c(C#N)c1 963146889 OREJOZHUHJGDJZ-PMACEKPBSA-N 468.579 4.341 30 1 JIEF O=CCc1ccc(C[C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1 963467746 HEXVTEOKHAHTQD-DQEYMECFSA-N 452.510 4.345 30 1 JIEF COc1ccc2c(c1OC)[C@@](CC=O)(C(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963778590 SLQRYAJHAMEKIZ-MHZLTWQESA-N 462.546 4.283 30 1 JIEF CNC[C@H](C)CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1Cc1ccc(=N)[nH]c1 2356356728 DBMWDCWOTMNQGN-LJQANCHMSA-N 467.610 4.147 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4C=CC5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356404164 FSIBSFURVAMCTO-VDINIQEHSA-N 452.591 4.204 30 1 JIEF C=C(COC(C)=O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC(C)=C[C@@H](C)CC)[C@@H]2C 2356455022 DNSSJKQHFCIVIW-IUHSFOGMSA-N 456.579 4.409 30 1 JIEF CN/C(=N/S(=O)(=O)c1ccc(C)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559259 GIBUMTYNNVDCKL-QFIPXVFZSA-N 466.994 4.416 30 1 JIEF [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1)C(N)=O 36375544 MCUMXBHPOQQCFP-ZEQKJWHPSA-N 471.517 4.375 30 1 JIEF C=C(Br)CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 100791845 DLPVJOABBWHGLU-VQHPVUNQSA-N 490.179 4.309 30 1 JIEF CC(C)CNc1nc(C#Cc2cccc(O)c2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 199118185 YBTBSJJURDABOD-UHFFFAOYSA-N 465.557 4.462 30 1 JIEF COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(C(C=O)C=O)c([N+](=O)[O-])c4)[nH]c3c2)cc1 587261995 LGQURKZFYUEGQG-UHFFFAOYSA-N 459.414 4.198 30 1 JIEF CC(C)CS(=O)(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895697 HLHXHPFOAOBHLU-UHFFFAOYSA-N 452.403 4.328 30 1 JIEF COc1ccc(CO/N=C2\C=CC=C[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc(O)cc3C2)cc1 1857551673 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CC1=C(O)C(=O)C[C@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@@]23OC(=O)[C@@]4(CC[C@H](C)[C@H](C)[C@@H]42)CC[C@@]31C 2356404023 ASUKXDSEQAPOAD-FJADLQLISA-N 484.633 4.346 30 1 JIEF COC1=C(OC(C)=O)c2c(OC(C)=O)cc(C)c3c(OC(C)=O)c4c(c(c23)C1=O)O[C@@H](C)C4(C)C 2356423078 NFCQONGEQNPKJC-NSHDSACASA-N 482.485 4.132 30 1 JIEF COc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 1650976 DZIYMUFCGHFCAI-UHFFFAOYSA-N 496.548 4.175 30 1 JIEF CC[C@H]1CCCCN1C(=O)c1sc2ncn(C/C(O)=N/c3ccccc3OC)c(=O)c2c1C 34858390 KRHAEIAWXXKIMU-INIZCTEOSA-N 468.579 4.468 30 1 JIEF Cc1cc(S(=O)(=O)/N=C(\O)Nc2ncc(Br)s2)sc1-c1ccc(F)nc1 45336340 GFHDZJKEYHPWMJ-UHFFFAOYSA-N 477.362 4.191 30 1 JIEF CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)/C(=N\OC)[C@@H](C)CS4)c2C)C1 49036211 XUDBBTJVLQEUMA-LFEVUTNSSA-N 482.650 4.399 30 1 JIEF O=C1Nc2cc(Br)ccc2/C1=C1/Nc2cc(Br)ccc2/C1=N\OC[C@H]1CO1 1772609554 SMZOCGLWNCHKBS-WPECVUCXSA-N 491.139 4.120 30 1 JIEF C[C@@H]1C(=O)O[C@@H]([C@]2(O)O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H]1C 2356587768 WMHYWWYFDIMEQK-HBAIVFQNSA-N 454.607 4.442 30 1 JIEF CC=C(C)C(=O)[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@@H](C)[C@]1(C)O)OCO3 2356739222 KBYDHOPBQPIANF-XLDCRYFJSA-N 484.545 4.376 30 1 JIEF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1 13861159 UOYLYUUXHAMKKO-SDHOMARFSA-N 463.599 4.294 30 1 JIEF CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN 40165333 MAFRHGZTIOAXEL-WHXUGTBJSA-N 451.541 4.240 30 1 JIEF endogenous,in-man C=CCN(Cc1ccc(C(=O)OCCCCC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 43070882 YHHGYFIWQQXSOF-MHZLTWQESA-N 498.574 4.479 30 1 JIEF CC(C)=C1C[C@@](CO)(COC(=O)CCCOc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O 45497522 XUTMONHBGYHWES-MUUNZHRXSA-N 462.542 4.111 30 1 JIEF C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)Cl)ccc(O)c4c(=O)c3c2[C@@H]1O 72108026 ZBWJGCYJNCJUFS-DAESXHAQSA-N 458.938 4.499 30 1 JIEF O=C(CC(O)(C(F)(F)F)C(F)(F)F)[C@H](c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F 73371039 ZLNCPJIQFZRCCT-VIFPVBQESA-N 466.218 4.441 30 1 JIEF C#CCN1C(=O)/C(=N\c2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)c2cc([N+](=O)[O-])ccc21 103185354 KCFRVPRLUXQMJP-NFFVHWSESA-N 498.882 4.458 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 255287122 ZIJCEYWPASOHCN-TVOSULNYSA-N 452.591 4.348 30 1 JIEF Nc1nc(-c2cc3cc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)ccc3oc2=O)cs1 587897872 YRMYCNNMNXKPEE-UHFFFAOYSA-N 484.364 4.516 30 1 JIEF CCOC(=O)C[C@]1(c2cnc(N=CN(C)C)s2)c2cccc(F)c2CCN1[C@H]1CCSC1 962709925 OVWWBCQGKISPQP-QMHKHESXSA-N 476.643 4.064 30 1 JIEF N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1 49802803 XGMFBMLUJMADSO-UHFFFAOYSA-N 485.475 4.265 30 1 JIEF CS(=O)(=O)OCCc1c(OS(C)(=O)=O)nc2ccc(Cl)cc2c1-c1ccccc1Cl 66097654 QVYJGDZOQFVFEJ-UHFFFAOYSA-N 490.386 4.066 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1 95581733 BBBMEBSYGLNEGJ-UHFFFAOYSA-N 492.464 4.412 30 1 JIEF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@@H]21 95599473 XZQJCCSHERLIFJ-YMVVMYQSSA-N 459.571 4.072 30 1 JIEF Cc1cccc(Cn2cc(Cc3ccc(F)c(Cl)c3)cc(C(=O)/C=C(\O)C(=O)O)c2=O)c1 102988436 PLLNFRXGXLWCMJ-JJFYIABZSA-N 455.869 4.298 30 1 JIEF COc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1CC(=O)O 587886740 XGEUMEWNSVIWNJ-UHFFFAOYSA-N 456.325 4.493 30 1 JIEF Cn1c(O)nc2cc(C(F)(F)F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587891526 JBJCDFRMUMNQTD-UHFFFAOYSA-N 456.251 4.315 30 1 JIEF COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCCCN3CCOCC3)c(OC)c2)cc1OC 653760126 RVMFRSIIXLIKNY-NXZHAISVSA-N 467.562 4.109 30 1 JIEF O=C1C(NCc2ccccc2)=C(Cl)[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc21 962920879 MYCOGMOGOCNUJY-HFZDXXHNSA-N 462.908 4.105 30 1 JIEF COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CCN(c3ccccc3OC)CC2)cc1 28963898 JZTRNHQCUWOLCP-NTEUORMPSA-N 499.567 4.288 30 1 JIEF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2S(=O)(=O)c2ccc(C#N)cc2)c1 45336814 MEHVCRZTCIIVGT-UHFFFAOYSA-N 474.517 4.152 30 1 JIEF C=C1[C@@H]([C@]2(C)C=CC(=O)C(C)(C)[C@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 238754100 BFUCTROUWLSVBH-ILSUEGICSA-N 468.546 4.338 30 1 JIEF Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc(O)c2CC=O)c(-c2ccc(F)cc2)s1 299851244 CCMPYQFRMCWPRK-IBGZPJMESA-N 495.576 4.129 30 1 JIEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@@H]3CC[C@]21C 587560472 CCJMVASPQUBSHE-IAFJFCBFSA-N 459.546 4.163 30 1 JIEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)(F)F 587891875 QVBVVQZTCKAZOG-UHFFFAOYSA-N 460.235 4.389 30 1 JIEF CCOC(=O)[C@]1(CC#N)CN(Cc2ccccc2)CC[C@]12N[C@@H]1CC[C@@H]1c1ccc(OC)cc12 962998838 WJEQYCATDDXSOK-HWGYZFRUSA-N 459.590 4.109 30 1 JIEF COc1cc(/C=C2/C(=O)c3ccccc3[C@]23NCCc2c(C(=O)O)cccc23)cc(OC)c1OC 963120313 GIKFCGGOVMIPTC-SBBKAKJESA-N 471.509 4.080 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356733300 MQOLTHRQNSEHNK-XUNZDDBGSA-N 496.648 4.453 30 1 JIEF N#Cc1cccc(CN2CCN3C(C(=O)Nc4cccc(Cc5ccccc5)c4)=COC3=NC2=O)c1 205235231 RCPOTDAZNCNLDJ-UHFFFAOYSA-N 477.524 4.253 30 3 JIEF COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCC[C@@H](C(N)=O)C1 45302520 VRZCWIXYYRSIDB-HSZRJFAPSA-N 468.557 4.183 30 1 JIEF N#Cc1ccc(-c2nc(NCc3cccc(C(F)(F)F)c3)ncc2C(=O)N2CCOCC2)cc1 82159728 ZPBSVGHPRILNMD-UHFFFAOYSA-N 467.451 4.119 30 1 JIEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3N3CCOCC3)cc2)no1 96176838 UGUABUAVEBTVOO-QHCPKHFHSA-N 488.544 4.007 30 1 JIEF COc1ncc(-c2ccc3ncc4[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cc1F 118538480 IRHSDUBPIFOXGG-UHFFFAOYSA-N 454.465 4.273 30 1 JIEF C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2O[C@@H]2CCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 208952006 HESCAJZNRMSMJG-LAKNBOSGSA-N 493.666 4.087 30 1 JIEF CC(=O)/C=C(O)/C(=C\c1ccc(O)c(O)c1)C1=C(O)C=C(/C=C/c2ccc(O)c(O)c2)CC1=O 238779213 XOPZNNXMKXMCKU-GADZFFBWSA-N 462.454 4.348 30 1 JIEF Cc1ccc2c(n1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1 299857421 CVFUUSZYVZWLLZ-ZDUSSCGKSA-N 463.485 4.233 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356527028 TYKFEXUMKYRDSZ-AROXNORKSA-N 451.611 4.394 30 1 JIEF C#CCCCCCNC(=O)c1coc([C@@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1 29211658 ZLSQZUKYIFZOES-JVICHNFNSA-N 464.562 4.119 30 1 JIEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)n1 34644444 MVPRWLBKNHWFPM-UHFFFAOYSA-N 488.636 4.003 30 1 JIEF CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21 40405965 QCJBQWRNIHMECQ-DUNSEXALSA-N 499.561 4.426 30 1 JIEF N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 66123987 PDXOVOSVCHLPSY-UHFFFAOYSA-N 468.388 4.458 30 1 JIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 82167535 UXUHWDZFUXWGQD-SNFGXQEESA-N 465.502 4.118 30 1 JIEF CCCC[C@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H]([C@](C)(O)C(=O)O)CC[C@]4(C)[C@H]3C2)C1=O 84724033 YXOBNVBCJLFHEA-BFFLGKLSSA-N 474.594 4.124 30 1 JIEF CC[C@@H](C1=C(O)[C@@H]2CCCC[C@@H]2OC1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1 101620226 OQUNIFYWRKCRGN-AQNXPRMDSA-N 467.547 4.175 30 1 JIEF COc1ccc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2OC)cc1 102052705 UOFRMEFUUXVAFY-UHFFFAOYSA-N 498.944 4.446 30 1 JIEF N#Cc1c(-c2ccc(O)cc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N 103134054 PTLQTYKMUCISDC-ATZGPIRCSA-N 497.518 4.281 30 1 JIEF CCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(/C=C\C(=O)O)cc1OC 587877528 OMSBIVZGTCITRR-TWGQIWQCSA-N 462.329 4.209 30 1 JIEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(/C=C\C(=O)O)cc1OC 587878232 SFWIXQQOGIXUKC-CLFYSBASSA-N 462.329 4.209 30 1 JIEF O=C(CCCCN1CC=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO 1857743214 DRJJTDGNUBRBTN-UHFFFAOYSA-N 473.577 4.451 30 1 JIEF CC1=C(C)C(=O)C[C@H]([C@@H](C)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356713484 JZVHAUFLZRBGPT-BNFGVPSSSA-N 470.650 4.143 30 1 JIEF Cc1ccc(S(=O)(=O)NN=C2C[C@@H]3c4ccccc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 2356731058 XMLLZWNUUCKRSG-JOCHJYFZSA-N 463.603 4.276 30 1 JIEF N#Cc1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 28979632 DRSCUEUJYYKHLG-FMAYLGMYSA-N 484.990 4.031 30 1 JIEF COc1ccc(/C=C(/C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)c2ccc(F)cc2)cc1OC 59260685 DBTQBONKZBXAAE-QLOONLQOSA-N 476.504 4.219 30 1 JIEF N#Cc1ccc(C2(F)CCN(C(=O)c3ccc(Cl)c(NC(=O)N[C@@H]4CCOC4)c3)CC2)cc1 98185811 UNZQLZJAESOGBW-LJQANCHMSA-N 470.932 4.223 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 118936805 ZTEVDTFJUUJBLP-AAPHAFHUSA-N 454.607 4.381 30 1 JIEF endogenous,in-man N#C[C@H]1C[C@@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 221205779 WVFCRWOMCVHOQT-BPAFIMBUSA-N 472.515 4.464 30 1 JIEF CCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4C[C@H]3CCOC3)cc2C#N)CC1 1772603394 QMASUPBNHYUYNY-OAQYLSRUSA-N 484.604 4.379 30 1 JIEF COc1cc(C=C2CCCC(=Cc3ccc(OC[C@@H]4CO4)c(OC)c3)C2=O)ccc1OC[C@@H]1CO1 1857623368 BFRORTLKQWFNHQ-GOTSBHOMSA-N 478.541 4.479 30 1 JIEF C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)[C@H](O)O1)[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356457760 BDZXFCPMKYCHFV-OIFVWBMTSA-N 456.623 4.316 30 1 JIEF CC(=O)[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2356538451 DRIZENLZNWVRGT-YGLTVMEISA-N 484.539 4.490 30 1 JIEF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2cccc(C#N)c2)no1 61895536 JJAZSYDCBQFDOY-LJQANCHMSA-N 460.538 4.197 30 3 JIEF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccc(C#N)cc3)c(F)c2)C(=O)O1 13648793 XUALBZCTIBIZEV-XJBHOSEGSA-N 458.287 4.052 30 1 JIEF CC(C)(C)OC(=O)n1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc21 587890444 HCPWINONGNBZDS-UHFFFAOYSA-N 459.333 4.232 30 1 JIEF O=C1c2ccccc2C(=O)N1C/C=N/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 653689448 VRSNUPZVDGNKSU-WTKIWQQCSA-N 483.509 4.297 30 1 JIEF CCN(CC)C(=O)[C@@]1(c2cccn2-c2ccccc2C#N)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962704968 FBGJQVXORVAJBW-HFZDXXHNSA-N 494.517 4.107 30 1 JIEF N#Cc1ccccc1[C@]1(c2ccc(CN3CCSCC3)cc2)NCCc2c(C(=O)O)cccc21 963124959 RKQHRBDVDVMYFD-NDEPHWFRSA-N 469.610 4.243 30 1 JIEF CC1(O)CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2C#N)C1 1911578044 XJOWZMINWBTRJB-UHFFFAOYSA-N 486.576 4.486 30 1 JIEF COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)cc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l)C(=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@H]3CO2)O1 2356802178 RXTHWSSYXJISHD-NPRPEQPCSA-N 483.001 4.178 30 1 JIEF O=[N+]([O-])c1cccc([C@H](O)/C(=N/Nc2ccccc2)[C@H]2Nc3ccc([N+](=O)[O-])cc3N=C2O)c1 5733063 RKTAPZMROCFGAE-IGWNHQODSA-N 462.422 4.087 30 1 JIEF N#Cc1nc(NCc2cccc(-c3ccccc3C(F)(F)F)c2)c2ncn(CCCO)c2n1 45284599 WMURFPFUJHKKKM-UHFFFAOYSA-N 452.440 4.378 30 1 JIEF Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(Br)cc(Br)c2O)c(O)c1 49069958 MJWZGZVGZZAVJN-PQDFQZGZSA-N 470.161 4.169 30 1 JIEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCc2ccc(F)cc2F)c(Cl)c1 66066063 RNCPKNKPKGTQPT-HIUVJMHLSA-N 462.844 4.085 30 1 JIEF N#Cc1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1 72119950 ZEAXFVTWLKNERY-VMPITWQZSA-N 455.422 4.110 30 1 JIEF COCCN(C)c1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)[nH]1 149982942 CEYUVGPZDHBBCP-UHFFFAOYSA-N 472.593 4.063 30 1 JIEF Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)N[C@@H]1CCOC1 150062958 JCNMHAGNGNUNHG-OAQYLSRUSA-N 464.541 4.187 30 1 JIEF Nc1ccc(-c2ccc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c3c2)cc1N 587089627 WMYOTFJLUJPFQY-UHFFFAOYSA-N 468.304 4.477 30 1 JIEF 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CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 8035780 HLJKMMPNBJAFSQ-HNBQTMMXSA-N 494.632 4.005 30 1 JIEF CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Cl)cc43)s2)[C@@H](c2ccccc2)NC(=O)N1 72123400 YHNCITGLANXBPN-MRXNPFEDSA-N 450.911 4.050 30 1 JIEF COc1ccccc1[C@@H](C)C[C@H](NC(=O)c1ccc(-c2ccccc2Cl)nc1)C(=O)NCC#N 82065634 YXCKGOQTMTYLRH-SBUREZEXSA-N 476.964 4.343 30 1 JIEF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1 95871622 QQMHEYPTNQVYQK-RGSZASNESA-N 493.554 4.100 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OCc3ccccc3)C[C@@H]2C#N)N1 587758216 CFWIQBZYXWRVDL-KFCXZAFISA-N 472.358 4.500 30 1 JIEF O=C(O)CCc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)on1 587883740 VOJKEGHNEIERGG-UHFFFAOYSA-N 457.313 4.376 30 1 JIEF Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@H]12 653781712 QOQZHMBNBDIDES-FIRIVFDPSA-N 493.631 4.395 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1nc(=N[C@H]2CCN(Cc3ccncc3)C2)[nH]c2ccsc12 1857585589 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CC(C)N(C(=O)/C=C/c1ccccc1)c1cccc(CN2CCc3nc(C(=O)NO)sc3C2)c1 84757096 RXIWHWGDUAVETL-VAWYXSNFSA-N 476.602 4.275 30 1 JIEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cnsn2)cc1C#N 95584931 GMGVKGOKYPCRKQ-UHFFFAOYSA-N 472.939 4.057 30 1 JIEF COC1=C/C(=N\c2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)CC(OC)=C1 103563001 WCHXKEIXBGDHMP-BUVRLJJBSA-N 454.483 4.107 30 1 JIEF in-vitro CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(C#N)cc(Br)c2[nH]1 587263044 JRYHRUVKSFAPFO-JTQLQIEISA-N 459.256 4.456 30 1 JIEF Nc1nc2cc(Br)c(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587894285 XJDJRKGJTMIVNT-UHFFFAOYSA-N 471.113 4.329 30 1 JIEF CC(C)(C)C(=O)Nc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cnc1C#N 963177310 JOORJUHUZLOUFE-KSSFIOAISA-N 480.874 4.298 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)[C@@H](O)[C@H]4O[C@]43[C@]12C 1772576710 OWFCTNNLILVFFW-FKJVUSIGSA-N 472.622 4.437 30 1 JIEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4ccc(Br)cc4N3C2=S)cc1C(F)(F)F 1772583469 ONUNRGZANYEXIQ-HNNXBMFYSA-N 452.255 4.402 30 1 JIEF O=C1C(=O)N(c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)c1ccc(Br)cc1 103974271 XJBKEIPFXNVGLC-LAFOYAEKSA-N 480.274 4.379 30 3 JIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 20562131 DFINMDMDLOERNA-IZBXPWSOSA-N 477.941 4.461 30 1 JIEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccc(C(=O)O)n2)[C@@]13C(=O)O 100931070 JGVHRSDKENSONK-RWDNJVTNSA-N 495.572 4.251 30 1 JIEF CC1=C[C@H]2C[C@@H]3C[C@H]4CC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC/C=C\C(=O)O[C@@]2(CC1)[C@]4(C)[C@]31CO1 255209239 FIEWYRUUMFMNTA-UTNURMFISA-N 482.617 4.237 30 1 JIEF C#CCN(Cc1nc2c(C(=O)OC)ccnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193388 IUFWNKXYXZGFJU-UHFFFAOYSA-N 466.497 4.129 30 1 JIEF Cc1cc(Br)c([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587876748 LKUHEVMMHDLRIK-UHFFFAOYSA-N 471.138 4.265 30 1 JIEF Cc1ccc(S(=O)(=O)/N=C(/CCNC2=CC(=O)c3ccccc3C2=O)Nc2ccc(F)cc2)cc1 653723550 QWUHHBLEHDWDON-UHFFFAOYSA-N 491.544 4.276 30 1 JIEF CC(=O)C1=C(CNc2ccc(C3=NN[C@@H](c4ccc(O)cc4)C3)cc2)N(C)C(=O)N[C@@H]1c1ccccc1 653737360 CVDUSKAUXHDZBS-LEAFIULHSA-N 495.583 4.482 30 1 JIEF CC1(C)OB(C[C@]2(c3ccccc3[N+](=O)[O-])N[C@H](C(=O)O)Cc3c2cnc2ccccc32)OC1(C)C 963223734 HKVULNRBZBHSQA-HFZDXXHNSA-N 489.337 4.078 30 1 JIEF CC(C)=CCCC(C)=CCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 1857622496 HLJKMMPNBJAFSQ-SEQLMTTPSA-N 494.632 4.005 30 1 JIEF CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccc(O)cc4)[C@@H]2[C@H](C)C(C)=C[C@H]3C=CC[C@H](C)C1=O 2356721001 QELDQHXYOQUGMR-QEJYPHDUSA-N 463.574 4.045 30 1 JIEF COc1cccc(CCc2cc(O)c(Oc3c(OC)cc([C@@H]4O[C@H]4CO)cc3OC)c(OC)c2)c1 2356753313 MCSQMYWVZCUOBA-DQEYMECFSA-N 482.529 4.436 30 1 JIEF CC[C@@H]1C[C@@H]2C=CC=CC=CC(=O)NCCC[C@H]3NC(=O)C(=C(O)C=CC=CC=C[C@H]2[C@@H]1C)C3=O 2356843690 NOJRAQWMMMFKJA-URYYLNOGSA-N 476.617 4.412 30 1 JIEF N#Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1 95582201 PSIQXIUKIRYZBV-UHFFFAOYSA-N 453.483 4.480 30 1 JIEF CCc1cc(C)c(-c2nnc(N3CCOCC3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150034999 IBEBDIJXNSWFRR-UHFFFAOYSA-N 484.604 4.071 30 1 JIEF O=C1OCC/C=C\CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c21 169299755 XNRNAVTUUGISQH-SDWBETKDSA-N 476.957 4.132 30 1 JIEF COC1=C[C@@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@]2(C)Cc3ccccc3[C@@H]2CC1=O 169354439 NHICCWGVFXWRNM-IALVYGIMSA-N 458.602 4.233 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253654679 BJCBNXAAGNGSEA-KFCIWPLCSA-N 452.591 4.158 30 1 JIEF C=CCC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]cc(C)c23)CC1 299821239 BYJACWIXRRGPAO-UHFFFAOYSA-N 462.554 4.128 30 1 JIEF C=CC[C@H](C(C)=O)[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963732905 UXKDUGSABNEYJS-PIKZIKFNSA-N 474.557 4.449 30 1 JIEF Cc1cc(-c2nc(O)c3c4c(sc3n2)CN(C)CC4)cc(C)c1OCc1cccc(C(=O)NO)c1 1857544946 LGHRKHOWKACVAQ-UHFFFAOYSA-N 490.585 4.367 30 1 JIEF Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#Cc1ccccn1 40428702 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C=CCN1C(=O)[C@@H](CC(=O)N2CCC(c3ccccc3)CC2)[C@]2(C(=O)OC)CCCCC=C12 203469266 NIJIKETZJJUEAY-AJTFRIOCSA-N 450.579 4.044 30 3 JIEF Cn1c(CO[C@@H](c2ccc(C#N)cc2)c2c[nH]cn2)c(-c2cccc(Cl)c2)cc(C#N)c1=O 13587399 KUOWLXTXIHNMPW-DEOSSOPVSA-N 455.905 4.478 30 1 JIEF C[C@@H](OCc1ccccc1)OC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)O[C@@H](C)OCc1ccccc1 45338782 VGLSTKBYJHBXAQ-ZEKMHRFJSA-N 482.577 4.150 30 1 JIEF CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)/C(=N/O)[C@@H](C)CS4)c2C)C1 49112631 SNFGGCLBURKCTO-MIKSNOISSA-N 468.623 4.226 30 1 JIEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(COc4ccc(C(C)C)cc4C)nn3)CC(=O)[C@@]21C 169349672 TWKXCKRAVRMHSR-XLMHKKEYSA-N 493.604 4.068 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)[C@H](O)[C@H]4O[C@]43[C@]12C 1772576712 OWFCTNNLILVFFW-LRGKHNISSA-N 472.622 4.437 30 1 JIEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(C2(O)COC2)CC1(F)F 1772608553 GUUZTIMATZVZOF-XWSVHOCWSA-N 480.511 4.234 30 1 JIEF 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Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(Br)c1Br 587889819 YOFYEBQDPOVHMR-UHFFFAOYSA-N 491.998 4.206 30 1 JIEF CC(=O)Oc1ccc([C@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962699424 OHJKXKBLHLNRHD-AEFFLSMTSA-N 465.321 4.175 30 1 JIEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(C#N)cc1)C(F)(F)F 963138303 GGDWLXOHLSJVOP-LIRRHRJNSA-N 453.442 4.067 30 1 JIEF CCSC(=S)SCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356418778 VZCTZNVDQRNZSV-MCLBXJJRSA-N 480.717 4.337 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@H](C)C2=CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356422766 HDLZLRVXLIHVJS-LAGYRLKLSA-N 452.591 4.062 30 1 JIEF CCC[C@@H]1O[C@H]([C@H](C)CC)[C@](C)(C=CC2=CC3=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]3CO2)O1 2356802179 RXTHWSSYXJISHD-SKHOHWEQSA-N 483.001 4.178 30 1 JIEF CC[C@@H]1C[C@@H]2C[C@@H]3[C@@H]4CC=CC(=O)NCCC[C@H]5NC(=O)C(=C(O)C=C[C@@H]4CC[C@@H]3[C@H]2[C@@H]1C)C5=O 2356815085 COQRMMDQXCDULZ-MEJRIJOOSA-N 480.649 4.239 30 1 JIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@@H](NS(C)(=O)=O)[C@H](C)C2)ccc2[nH]ccc12 45351364 DEUHHHBUOZFXCN-RNJIHJBZSA-N 492.649 4.150 30 1 JIEF Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccc(Br)cc2)c1-c1ccccc1 71319096 QSJJAHPXXIEMLU-UHFFFAOYSA-N 465.351 4.413 30 1 JIEF Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5cccc(C#N)c5)cc4[C@H]32)cc1 95877342 KAJRUEWWVXCOFC-RNJDCESWSA-N 473.598 4.096 30 1 JIEF CCOC(=O)c1cc(C#N)c(N2CC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)nc1C(F)(F)F 96172954 MXILJKMCJVBWHL-CQSZACIVSA-N 475.467 4.499 30 1 JIEF O=C1C(=O)c2cccc3c2C(=C1Br)OC[C@H]3n1cc(-c2ccc(Cl)cc2)nn1 96934599 ZLLVZHAVEAAZLJ-OAHLLOKOSA-N 456.683 4.047 30 1 JIEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccc(C(=O)O)n2)[C@@]13C(=O)O 169328518 JGVHRSDKENSONK-PVBSBOMBSA-N 495.572 4.251 30 1 JIEF CC(C)c1nn(C)c2c1[C@](CC#N)(c1ccc(I)c(Br)c1)NCC2 962920252 RJXJLLNMIRTXGZ-SFHVURJKSA-N 499.194 4.214 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)[C@H](O)[C@H]4O[C@]43[C@]12C 1772656056 SGXBWJVOLPTHLP-CYBUUVKLSA-N 468.590 4.421 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@H](C(=O)OCCN1CCCC1)c1ccccc1)=CCC[C@@]1(C)O[C@@H]21 1857743527 QTIIFFMEFFLIAL-ZKARVADGSA-N 495.616 4.139 30 1 JIEF N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)c3cccc4cccnc34)on2)c1 61903835 YAYLOLVIBAYPCI-OAQYLSRUSA-N 487.541 4.263 30 3 JIEF Cc1cc(C)cc(Sc2c(Cn3cnc(C)c3C#N)c(C)[nH]c(=O)c2I)c1 45290017 GPNQOXAXZKAVQK-UHFFFAOYSA-N 490.370 4.481 30 1 JIEF Cc1ccc2oc(=O)c(C[C@H](CCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1 66260208 MYFAXYOWANOMSJ-QFIPXVFZSA-N 478.589 4.263 30 1 JIEF CC(C)=CCC/C(C)=C/C[C@@]12O[C@]1(CC=C(C)C)C(=O)C1=C(C2=O)C(=[N+]=[N-])C(=O)C(C)=C1O 83924508 RBOXXSVZLPNBIU-XWXAVHJMSA-N 450.535 4.467 30 1 JIEF in-vitro CN(C)C(=O)c1cccc(-c2ccccc2)c1Oc1ccc(S(=O)(=O)c2ncns2)cc1C#N 95582124 RCWXGNCRINHVOD-UHFFFAOYSA-N 490.566 4.404 30 1 JIEF O=C1C[C@@H]([C@](O)(C(F)(F)F)C(F)(F)Cl)CC[C@H]1[C@@](O)(C(F)(F)F)C(F)(F)Cl 195515462 AGMRKTJBFHLLHW-LAHCRNKXSA-N 463.095 4.222 30 1 JIEF C=C1C[C@@H]2OC(C)(C)[C@@H]3CC(=O)[C@]4(C)[C@H](CC[C@]5(C)[C@H](c6ccoc6)OC(=O)[C@@H]6O[C@@]654)[C@]23CO1 2356356793 NHUVXKZYVPSTNG-BHBLPWPESA-N 468.546 4.125 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNc3cc(F)c(F)c(F)c3)C(=O)C[C@@H]1C)C2=O 2356739693 UHJFGNXOVCDMIW-YGWIHHTISA-N 495.837 4.262 30 1 JIEF CC(=O)C=C[C@@H]1C(C)(C)CCC[C@]1(C)C=C1O[C@@H]2C=C(C)C(=O)C[C@@H]2[C@@]2(COC(C)=O)O[C@@H]12 2356853748 RIXFVGWZPXEEBN-DOYXVTOHSA-N 456.579 4.483 30 1 JIEF C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cn1 27211534 SKFBHBYQZHUEME-ZVMZLPNLSA-N 461.543 4.462 30 1 JIEF N/C(=N\N1CCOCC1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O 34802665 IJORGGQZMMIYIS-UHFFFAOYSA-N 480.377 4.232 30 1 JIEF Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12 40429378 IFPLUMSPGLKAOT-UHFFFAOYSA-N 496.615 4.142 30 1 JIEF CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C(=O)NC3CCCCC3)ccc2[nH]1)C(C)C 45497425 QZQPJVCROFKYTG-HXOBKFHXSA-N 485.629 4.141 30 1 JIEF COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 95591462 XLVXFUPUHCHEOY-RDELFYGPSA-N 481.549 4.210 30 1 JIEF OC[C@@H]1Nc2ccc(C#Cc3ccc(F)cc3)cc2[C@H]2[C@@H]1CCN2Cc1ccc2c(c1)OCO2 95878888 PDJAAYZWMZIDIM-MDQGVCTMSA-N 456.517 4.304 30 1 JIEF CCc1nccc(-c2ccc(C(=O)N3CCN4CCCC[C@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1 202385874 NHCZVMSJGCLMLM-QFIPXVFZSA-N 483.591 4.137 30 1 JIEF CC(=O)Oc1ccc([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962699427 OHJKXKBLHLNRHD-WMZOPIPTSA-N 465.321 4.175 30 1 JIEF N#CCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82191933 VUDCESALCUCNOG-KAYWLYCHSA-N 467.569 4.112 30 1 JIEF Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2=O)cc1C 169693851 GMMWSSSCHOXWRA-ZMOGYAJESA-N 467.576 4.099 30 1 JIEF C=C([C@@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)C 257431788 HAOQPQZVDMAOKT-UFJUUYFJSA-N 476.698 4.116 30 1 JIEF endogenous,in-man COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCC#N)cc1OC 4207013 IEIRUCDZOVOZGK-ICSRJNTNSA-N 492.757 4.241 30 1 JIEF N#C[C@H]1CC[C@H](N2C(=O)c3ccccc3[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1 101557448 LBDXGWAJBUSGFW-XPIZARPCSA-N 457.452 4.481 30 1 JIEF N#CCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 104570095 RMGBLARZCWCXTE-AHWVRZQESA-N 489.616 4.475 30 1 JIEF CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1CO 169332570 RNKLLQVQOFXAFJ-OUJCMCIWSA-N 463.619 4.406 30 1 JIEF O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 299865497 UBOATYPOCUHLCZ-IZHJOOQXSA-N 474.991 4.098 30 1 JIEF CC[C@H](C(=O)Nc1ccc(C(=O)O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772618166 LRTKHAKNKDKNGN-HXUWFJFHSA-N 483.883 4.476 30 1 JIEF COc1cc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc(OC)c1OC 1857644004 MRDZRUCINHCHGJ-UHFFFAOYSA-N 460.486 4.065 30 1 JIEF CCOC(=O)c1ccc(N2C(=O)C(NO)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 1857747712 OJQAQTJFYFNSMI-XMMPIXPASA-N 472.497 4.076 30 1 JIEF C=C(CC[C@]1(C)O[C@H]2O[C@]34[C@@H]5[C@@H](O)C[C@@H]1[C@@]25CC[C@@H]3[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]4O)C(C)C 2356510995 ULMXQCHYFQWPAN-AUEIITKQSA-N 460.655 4.188 30 1 JIEF CC[C@H](C)C=C(C)C[C@H](C)C[C@H](C)C=CC=CC=CC(=O)N[C@H](CO)C[C@]1(O)C(=O)C=C[C@@H]2O[C@H]21 2356553024 KSIWZCYBCSQXTA-HZAIDEOLSA-N 485.665 4.204 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356611989 QPLUDFDGIREYAS-JDTJHTROSA-N 452.591 4.158 30 1 JIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356695606 OBQXVTQWJVSZAL-OIJONCJISA-N 474.638 4.146 30 1 JIEF C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O 95568541 AKYVQDAXZXXHAV-OSPHWJPCSA-N 477.388 4.099 30 3 JIEF CC#Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1 40939968 FNPAYHPYLXUHPD-UHFFFAOYSA-N 496.567 4.345 30 1 JIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br 104082897 LPJWAMRHQVDUES-XXBRTLJISA-N 480.355 4.464 30 1 JIEF C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@@]2(OCCc3ccc(O)c(OC)c3)C=C(C)[C@@H](C[C@H]3OC(=O)C(=C)[C@H]13)O2 525915051 LPKUGBVMYRIVIC-CQNBOQPLSA-N 498.572 4.017 30 1 JIEF biogenic Cc1ccc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1C#N 587187111 BAUYMLAERMDGAL-UHFFFAOYSA-N 498.568 4.009 30 1 JIEF CCN1/C(=C/C2=C(NCCO)/C(=C/c3sc4ccccc4[n+]3CC)C2=O)Sc2ccccc21 1772590926 ZNVOQYRZFIJOMW-UHFFFAOYSA-O 476.647 4.484 30 1 JIEF CN(c1ccc(N=[N+]=[N-])cc1)[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 26498525 ZGKLZGMAGDHXEN-YXGIOZPZSA-N 473.577 4.403 30 1 JIEF O=CCN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21 73156427 HPOMOFTVRJSGIY-JOCHJYFZSA-N 466.324 4.132 30 1 JIEF CN(c1ccc([C@](O)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84672412 YCIQIRLTSAQVSK-CQSZACIVSA-N 463.346 4.459 30 1 JIEF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CC#N)c1 225973676 GLQHXZGNENSPJX-UHFFFAOYSA-N 496.489 4.455 30 1 JIEF C=CCn1cc(CCCCCc2cn(CCNC(=O)c3ccc(CCCCC)cc3)nn2)nc1N 95592730 ARNBMJZDOHPEAX-UHFFFAOYSA-N 477.657 4.361 30 1 JIEF CC(C)OC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 253687065 HTTPZAAVOWQBER-WHJOTVTISA-N 452.591 4.484 30 1 JIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nn(S(=O)(=O)CCCC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 253848763 BHQYNLBMZCZXAV-ZFNLJPOZSA-N 458.668 4.183 30 1 JIEF CC(C)c1cc(C(=O)N2CCc3cc(NCc4ccc(C(=O)NO)cc4)ccc32)c(O)cc1O 1857651198 RAMORKGXDZDOTD-UHFFFAOYSA-N 461.518 4.155 30 1 JIEF N#Cc1ccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1F 198906344 IWTNZZZKUNONQV-VWLOTQADSA-N 460.549 4.085 30 3 JIEF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 82214073 JYZNJOXUGAPXHU-VSGBNLITSA-N 497.595 4.121 30 1 JIEF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 82214155 CDYRSBSLFSVROT-FWMRNDLCSA-N 475.589 4.048 30 1 JIEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4O[C@H](C)O[C@@H]4[C@@H](C)O2)[C@]13C(=O)O 253694606 XVKAYXBOAPCCHJ-BEAKNLMYSA-N 488.621 4.193 30 1 JIEF COC(=O)c1cccc(Cn2nc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C)c1 587881165 IBWJWUZNAIKSBW-UHFFFAOYSA-N 484.383 4.352 30 1 JIEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccc(C#N)c1)C(F)(F)F 963149340 UPOZDNBVEGIJAU-LIRRHRJNSA-N 453.442 4.067 30 1 JIEF C=CC1=C2C=C(C3CC3)N(CCCN(CC)CC)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O 13817899 ZLWVBAJEICKZRL-MHZLTWQESA-N 464.562 4.055 30 3 JIEF CCCCCCCCO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)N=C(O)[C@]1(C)Br 38155314 CWSNJUKGLKPUHQ-QQZDXFCLSA-N 476.372 4.022 30 1 JIEF 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4.158 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3C3=C[C@@H](O)OC3=O)[C@@]21C 299843831 NIASTLFJLAWIRP-CTFZJPTKSA-N 468.590 4.280 30 1 JIEF CC1(C)N(O)c2ccc(CN3CCN(/C(=N/Cc4ccco4)Nc4ccccc4)CC3)cc2[N+]1=O 377853477 PUSXEDFEWOSLJD-UHFFFAOYSA-N 475.573 4.421 30 1 JIEF CCCc1c(O)ccc2c1O[C@](c1cc(C#N)c(=O)n(C3CC3)c1)(c1cc(F)ccc1O)CC2=O 587467289 QIRVOPRKXONQIW-HHHXNRCGSA-N 474.488 4.467 30 1 JIEF Cc1ccc(NC(=O)CCN(Cc2ccc(C(=O)NO)cc2)C(=O)c2cc(C)cc(C)c2)cc1 1857558434 BNKSQBVDOVWOLC-UHFFFAOYSA-N 459.546 4.402 30 1 JIEF COc1cc(O)c(C(=O)/C=C/c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(OC)c1 1857578838 FOQWJOQJVCTWRN-DHZHZOJOSA-N 468.550 4.363 30 1 JIEF CC(NC(=O)c1ccc(C(=O)NC(C)=C2C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356466681 PMLGGWDNKDLHNU-VBVDBJQASA-N 460.574 4.184 30 1 JIEF COC=C(C(=O)OC)C(C)=CC=Cc1ccc2c(c1)OC(C)(C)[C@@H](OC[C@@H]1OC1(C)C)CO2 2356634395 GQNXUZDKRRAAIW-GOTSBHOMSA-N 458.551 4.462 30 1 JIEF 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30 1 JIEF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963185124 DUCZLLQXKKSHID-QIGHUWCUSA-N 460.603 4.072 30 1 JIEF O=C1c2ccccc2C(=O)N1C/C=N\N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1 1857550154 JUAARKWGLZTQNH-LCTGYPRSSA-N 483.509 4.297 30 1 JIEF CC1=CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@@H](OC(=O)c3ccoc3)C[C@H]3C[C@@]12OC3(C)C 2356668086 CZRPXWCWVJAUKP-PBFVHBGSSA-N 454.475 4.117 30 1 JIEF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@@H](O)C(Cc1c(O)cc(C)oc1=O)=C[C@@H]2O 2356698154 KMTGZPFWHXUAFC-UKAIDBETSA-N 470.606 4.185 30 1 JIEF Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1ccccc1F 59149528 XAHPXGNNTBHHCP-UHFFFAOYSA-N 479.533 4.289 30 1 JIEF O=CCN1C(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21 73156430 HPOMOFTVRJSGIY-QFIPXVFZSA-N 466.324 4.132 30 1 JIEF CC1=C(C(=O)c2ccccc2)[C@@H](c2cc(Br)c(O)c(Br)c2)NC(=O)N1 103172685 HZROCCWRRFPPFV-OAHLLOKOSA-N 466.129 4.428 30 1 JIEF 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CC(=O)c1ccc2c(c1)[C@](C)([C@@H](C)Sc1ncc(C#N)cn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618730 FGJJLNDEZUIVTE-JUCRVNNTSA-N 496.589 4.193 30 1 JIEF COc1cccc2cc3c(nc12)[C@@]1(NCC3)C(N(C(C)=O)C2CC2)=C(Cl)C(=O)c2ccccc21 963059272 QHBAJHVECONDLA-HHHXNRCGSA-N 473.960 4.290 30 1 JIEF N#CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963448344 OHMSLWDXUIDKDZ-DHLKQENFSA-N 451.482 4.311 30 1 JIEF O=C(O)C(=O)/C=C(\O)c1cccc(C(c2cccc(/C(O)=C/C(=O)C(=O)O)c2)c2ccccc2F)c1 100837197 YFPIHZSEVHPBGW-JZTLMNBPSA-N 490.439 4.111 30 1 JIEF C#CCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587677575 ARKUIUGTEFOFAC-BIBXISHDSA-N 478.159 4.108 30 1 JIEF CC[C@H](C)C=C(C)C[C@H](C)C[C@H](C)C=CC=CC=CC(=O)N[C@H](CO)C[C@]1(O)C(=O)C=C[C@@H]2O[C@@H]21 2356553025 KSIWZCYBCSQXTA-UNCNAZJOSA-N 485.665 4.204 30 1 JIEF C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2cccnc2)cc1 13908738 YAZFIPQSBZHREQ-ZVMZLPNLSA-N 461.543 4.462 30 1 JIEF C[C@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1 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30 1 JIEF CC[C@@H]1C[C@@H]2C[C@@H]3C=CC=CC(=O)NCCC[C@H]4NC(=O)C(=C(O)C=CC=CC[C@@H]3[C@H]2[C@H]1C)C4=O 2356840196 MONDIPJFMDTDAR-BIPLSNKXSA-N 478.633 4.325 30 1 JIEF CCOC(=O)C(C)(C)CC#CCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 199721738 CHGPSGWKHICDJZ-UHFFFAOYSA-N 451.588 4.020 30 3 JIEF CO/N=C/c1ccc(CN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(CN)c1 66101098 PAQDNLNFPXANND-QUCVJYLXSA-N 454.578 4.477 30 1 JIEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 82230844 NLHLXVJKQFXEJT-HTYFPPMKSA-N 487.574 4.165 30 1 JIEF CC[C@@H]1[C@H](C)C[C@@H]2[C@@H]1C=C[C@H]1[C@H]3C/C=C/C(=O)NCCC[C@H]4NC(=O)/C(=C(O)/C=C/[C@@H]3C[C@H]21)C4=O 83922728 GHXZHWYUSAWISC-BGRZJVMRSA-N 478.633 4.015 30 1 JIEF in-vitro CC(C)=CCC/C(C)=C/CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12 96017934 HLJKMMPNBJAFSQ-GQUUSNKTSA-N 494.632 4.005 30 1 JIEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)c(Cl)c2)cn(Cc2ccccc2F)c1=O 103007724 GUQQQCKBEWVSGY-FBHDLOMBSA-N 459.832 4.128 30 1 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JIEF COCCOc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1 96272934 KCKDYWFERPXFNA-UHFFFAOYSA-N 493.011 4.384 30 1 JIEF CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)nc1 96907038 YJOQMGPOSAGVRI-UHFFFAOYSA-N 460.506 4.273 30 1 JIEF C=C1C[C@@]23O[C@]2(c2ccccc21)[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(C)=O)c2ccccc2)[C@@]3(C)C1(C)C 102288269 DKQBXVBTGNCOEB-DCPCLSHLSA-N 487.596 4.284 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C 253654677 BJCBNXAAGNGSEA-AUOICCDLSA-N 452.591 4.158 30 1 JIEF O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc2ccccc2oc1=O 1772603443 UZJRQQIHDFVLLZ-YPKPFQOOSA-N 498.520 4.346 30 1 JIEF CC1=C(C)[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)COC1=O 2356495157 HFMBAYBZPWMHIG-RNBUODGNSA-N 456.623 4.462 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13C[C@H]1C[C@@]2(C)[C@@H]([C@@H](O)C(=O)OC)C(C)(C)C1=O 2356708227 HFEGAQLLZSFTES-WISAOCQDSA-N 484.589 4.402 30 1 JIEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CN1CCCC(=O)O 2356719423 XZIWRRBXKSLUNI-RKOGDMNLSA-N 465.546 4.193 30 1 JIEF CC(=O)O[C@@H]1C=C[C@H](C)C(=O)[C@H](C)CC=C[C@@H]2C(=O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 2356876536 ZLQPFOHITPCQQO-KUMKHTHFSA-N 489.612 4.155 30 1 JIEF CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 104006818 CYTHJYXFWQQXBU-MHLJJXOSSA-N 470.525 4.426 30 3 JIEF COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1 26281821 SEXKJERBKVAFLC-VWLOTQADSA-N 453.608 4.043 30 1 JIEF Cc1cccc(SCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1 73224916 JZVJRTGGBBBBGO-JCEIUHPQSA-N 481.658 4.307 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1c[nH]nc1N 95582942 XMNPMSKYZDJMNW-UHFFFAOYSA-N 472.939 4.234 30 1 JIEF COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@H]23)cc1 95873147 QHFUEYPGOWMIIW-QQJNOOCOSA-N 472.629 4.036 30 1 JIEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@@H](Cc4ccco4)O[C@H]1/C(=C/Cc1ccco1)C(=O)[C@@]23C 96888403 SZKPLORXUXWDFW-QPZFUPKISA-N 464.514 4.181 30 1 JIEF O=C(NO)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc3ccccc3c2)cc1 473115250 QWFIILHNDASIPW-SANMLTNESA-N 492.535 4.420 30 1 JIEF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C#N)c1)[C@@H](C2)C3=O 587441749 GZZDENOBEGCYRE-CPJSRVTESA-N 475.545 4.113 30 1 JIEF Cc1ccncc1C(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587887965 DLQXGHQPEKTKHH-UHFFFAOYSA-N 452.341 4.342 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2c(Cl)cnc2c(Br)n1 587890885 FOHXCDIUTNPYBK-UHFFFAOYSA-N 472.557 4.162 30 1 JIEF CC=C(C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=CC(=O)C(OC)=C2OC)C[C@@H](C)[C@@H]1C)OCO3 2356643935 NACPYYYBTUKNNL-HOXFUAJBSA-N 482.529 4.285 30 1 JIEF CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1=O 28641407 SRMUFZVEAUTYTO-UHFFFAOYSA-N 494.620 4.414 30 1 JIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 82231092 MEPZPQOTQCHKDZ-CGBFJRLDSA-N 481.467 4.348 30 1 JIEF CC[C@H]1[C@@H]2C=C[C@@H]3[C@@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)/C=C/[C@H]4C[C@@H]3[C@H]2C[C@H]1C 96095298 WSUGGLXIPUHOSG-KTVMMZQWSA-N 478.633 4.015 30 1 JIEF in-vitro COCCNC1=C(Cl)C(=O)c2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587706548 QIMVWTVBXXQGOY-IPQOISQHSA-N 479.777 4.249 30 1 JIEF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(=O)n2c([nH]c3ccccc32)c1C#N 587795532 YCKYOCKUJLEJLJ-FIKIJFGZSA-N 465.326 4.486 30 1 JIEF O=C1C(=Cc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C(=O)c2ccccc21 653882880 RQSFKRZXBDSWEE-UHFFFAOYSA-N 452.510 4.200 30 1 JIEF COc1cccc2c3c(cnc12)CCN[C@]3(CC#N)c1cccc([N+](=O)[O-])c1Br 963067782 OGQHVVRHQLGUKE-OAQYLSRUSA-N 453.296 4.217 30 1 JIEF Cc1nc([N+](=O)[O-])cn1C/C(=N/OC(=O)c1ccc(F)cc1)c1ccc(Br)cc1 1857647823 UDKWKCLTJDHHAX-QJOMJCCJSA-N 461.247 4.263 30 1 JIEF C=C1CCC(=O)C(C)(C)CC=C(C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@H]2[C@H]1O 2356561250 WCUGXWHXIOTFKT-OINJEDCJSA-N 496.600 4.382 30 1 JIEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356745222 MFDCFYCYCXICHN-CMNSYCQJSA-N 493.648 4.353 30 1 JIEF Cc1ccc(/C=C2\CN(C(=O)CCSCCS(=O)(=O)O)C/C(=C\c3ccc(C)cc3)C2=O)cc1 40379544 ZBTYBOWOPOOMEM-DFEHQXHXSA-N 499.654 4.193 30 1 JIEF C[C@H](/N=C/C=C/N[C@@H](C)C(=O)OCc1c[nH]c2ccccc12)C(=O)OCc1c[nH]c2ccccc12 45374564 SCGZJKAKGZIUNL-PYMJOJEQSA-N 472.545 4.387 30 1 JIEF CCCNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H](C1)[C@@]13CC[C@@H](C(C)(C)O1)[C@](N)(CCO)[C@H]3C#CC2 85543116 PSKNBNSRJUHJPU-XZOMDMQKSA-N 494.720 4.454 30 1 JIEF biogenic,in-vitro COC(=O)COc1ccc(/C=C2\S/C(=N\c3cccc(C(C)=O)c3)N(C(C)C)C2=O)cc1 96910668 HPPDZPBJICYECA-DLVSTPSBSA-N 452.532 4.453 30 1 JIEF Cc1cc(C)c(Nc2cc(OCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 96911460 VHSDNFXGZXEAIT-UHFFFAOYSA-N 458.566 4.472 30 1 JIEF O=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1 223776103 VZCULZJNALRGNB-DNZWLJDLSA-N 470.617 4.497 30 1 JIEF in-vitro COc1cc([C@H](CC=C(C)C)OC(=O)c2ccccn2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299836083 YNZJICJKESPQBE-BTJPSUNASA-N 451.479 4.280 30 1 JIEF C=CCc1cccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c12 586953694 XVETYOWTKBWWEB-FQEVSTJZSA-N 470.595 4.144 30 1 JIEF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(Cc5ccccc5)CC4)c(C#N)c1)[C@@H](C2)C3=O 587442352 IGPOMJXCUWWYKU-OUTSHDOLSA-N 465.553 4.378 30 1 JIEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1ccc(S(C)(=O)=O)c(C#N)c1 961752888 WEHZGAFQZRIBHE-HSZRJFAPSA-N 467.591 4.202 30 1 JIEF N#Cc1ccc2c(c1)nc(O)n2C12CC(c3nnc(-c4ccncn4)n3-c3ccccc3Cl)(C1)C2 1911571064 KEKRVUGHUCXWSM-UHFFFAOYSA-N 480.919 4.135 30 1 JIEF CO[C@H]1[C@H](O)c2c3c(c(O)c(C(=O)C=Cc4ccc(O)cc4)c2OC1(C)C)C=CC(C)(C)O3 2356540922 LJHGFVOYNHBEEI-QPPBQGQZSA-N 452.503 4.398 30 1 JIEF COc1ccc(CN(CC#Cc2ccc(C)cc2)/C(N)=N/C(=O)CCc2ccccc2)c(OC)c1 203471888 UHGMLNGBJUBGBR-UHFFFAOYSA-N 469.585 4.340 30 3 JIEF COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCC#N)cc1OC 4055346 PYQCVZXDMVBWIW-UYAOXDASSA-N 492.757 4.241 30 1 JIEF COc1cc(O)cc(C)c1-c1cc(O)cc2c1C(=O)C1=C(C2=O)C(C)(C)c2cc(O)cc(O)c2C1=O 59083336 JGJBMZAERICHLY-UHFFFAOYSA-N 486.476 4.343 30 1 JIEF biogenic C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C/C(=N\N(C)C)[C@@]5(O)C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118930071 QYEUONPYGDZCIT-JRXDBBSFSA-N 488.713 4.436 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2c(F)ccc(F)c2F)CC1 221007725 KZLRUXAFZBEAHO-UHFFFAOYSA-N 468.483 4.048 30 1 JIEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@@]32[C@@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)[C@H]12 253916943 AJTULIWKBMDPCJ-WUJRZNDXSA-N 480.557 4.435 30 1 JIEF CC(C)[C@@H](CCO)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 255261390 QQEXUEXZMINFCW-JUFOQJGYSA-N 476.698 4.118 30 1 JIEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc(OCc4ccccc4)c3[nH]2)cc1 586960582 ZXRFMPRKZSFRPA-UHFFFAOYSA-N 496.585 4.389 30 1 JIEF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 587650838 VEOMWMISSFQDRQ-UHFFFAOYSA-N 499.596 4.315 30 1 JIEF C=C1CC[C@@H]2[C@H](C(O)=C(C)C(=O)[C@]3(O)C[C@H](C)[C@H](OC(=O)CCC)[C@H]3[C@H]1OC(C)=O)C2(C)C 2356692529 AHNFUCHNSXNMSD-OMIAYUSBSA-N 462.583 4.040 30 1 JIEF CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H]4C=CC(=O)C5=C(O)[C@H](CCCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21)N(C)C5=O 2356716070 AYKUHPPHZNUSJT-WCKGRVQSSA-N 492.660 4.357 30 1 JIEF O=[N+]([O-])c1cccc([C@@H](O)/C(=N/Nc2ccccc2)[C@H]2Nc3ccc([N+](=O)[O-])cc3N=C2O)c1 5733058 RKTAPZMROCFGAE-HLMBFDJDSA-N 462.422 4.087 30 1 JIEF CC(C)C[C@H](N[C@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N 28523833 RSIVRPBUNKODPD-BJKOFHAPSA-N 487.570 4.011 30 1 JIEF CC(C)(C)OC(=O)Nc1ccc(N/C(=N/Cc2nc(Cl)cnc2N)NC(=O)c2ccccc2)cc1 473153579 BRKDUUZCHIMSCW-UHFFFAOYSA-N 495.971 4.457 30 1 JIEF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)ccc1Cl 586962937 CNOGFOCJNJFOET-UHFFFAOYSA-N 458.334 4.268 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1 587891050 LDNBMTRNELTQAV-UHFFFAOYSA-N 456.247 4.408 30 1 JIEF C#CCCCC[C@H](C)C(=O)NCCCC[C@H]1C(OC)=CC(=O)N1C(=O)[C@@H](C)CCCCC#C 2356832943 IDXOHNKKJPWXGM-VABKMULXSA-N 456.627 4.200 30 1 JIEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccc3c(c1)OCO3)C=CC2=O 28568105 YXUACBNGQUFUIO-BJJFAKNRSA-N 452.503 4.464 30 1 JIEF CO/N=C(/C(=O)OC)c1ccccc1COc1cc(C)c(I)cc1C 58650226 QNSHGJNFUSNVMK-DYTRJAOYSA-N 453.276 4.011 30 1 JIEF in-vitro O=C(c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1)N1CCC(F)(F)C1 148235520 YGYFOSXJPPNAAL-UHFFFAOYSA-N 465.464 4.005 30 1 JIEF O=CC(C=O)c1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1[N+](=O)[O-] 587262502 VGKLFZDUFCGHGJ-UHFFFAOYSA-N 498.904 4.074 30 1 JIEF COc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc(OC)c1OCC(=O)O 963192359 QTTXWTJTDPIQSN-BKMJKUGQSA-N 458.514 4.380 30 1 JIEF FC(F)(F)c1cc(N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=NC[C@@H]3CC3(F)F)[nH]2)ccn1 1857774700 JSIARFQDVBMCLB-VIFPVBQESA-N 491.346 4.021 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356573096 ZTEVDTFJUUJBLP-GEQIQVSMSA-N 454.607 4.381 30 1 JIEF Cc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 1650958 LZPPSUXCFLHKPC-UHFFFAOYSA-N 466.522 4.166 30 1 JIEF CCOC(=O)N1c2ccccc2C(=O)C[C@@H]1C#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1 26272838 HRBXZNAKSLTALU-DEOSSOPVSA-N 497.572 4.482 30 1 JIEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccccc1 26290776 FWNRCECLAVXIOV-GKBBYZSKSA-N 489.616 4.302 30 1 JIEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)s[nH]c1=O 34802694 LECZVUDPEPTPPX-NSHDSACASA-N 452.458 4.077 30 1 JIEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCCN1CCOCC1 95592189 HJCBJLQRNGMIPR-VMPITWQZSA-N 479.573 4.495 30 1 JIEF Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)cc1 95878539 MUKQGGUEJYKYSZ-ZSQFBXSQSA-N 459.571 4.072 30 1 JIEF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586936937 OIVLIIJATDQDRG-HNNXBMFYSA-N 454.499 4.226 30 1 JIEF N#CCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 4500229 KVSSOWBCBOIFLG-FTJBHMTQSA-N 469.541 4.309 30 1 JIEF N#Cc1ccc(Cn2cncc2CN[C@H]2C(=O)N(Cc3cccc(F)c3)CCc3ccccc32)cc1 13589505 VZYUPNNXYRHBMJ-MUUNZHRXSA-N 479.559 4.358 30 1 JIEF Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=C(N2)c2ccccc2C1=O 43078772 LRBCZKVFBXFUBX-AWEZNQCLSA-N 493.363 4.276 30 1 JIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1Br 82167588 PNTXZJPPYAHPST-XPCXPTRXSA-N 492.366 4.092 30 1 JIEF O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873742 WYEAORYGKBQIID-FLBADVGZSA-N 464.609 4.080 30 1 JIEF CC[C@@H](C)C(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O 102974861 KSRRLFUYYFYAAH-CBKAFVOFSA-N 460.611 4.237 30 1 JIEF C#CCCCn1c(Sc2cc(Br)cc(Br)c2)nc2c(N)ncnc21 299866587 PBPSEYFACMVEIM-UHFFFAOYSA-N 467.190 4.498 30 1 JIEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587843454 IJWIFUHRSAUYCF-FVINQWEUSA-N 464.360 4.138 30 1 JIEF CCN1CCC[C@@H](CCOc2ncc(-c3nc(C#N)nc4c3ccn4C)cc2C(F)(F)F)C1 1772654652 GNSXZBNLKIAKID-HNNXBMFYSA-N 458.488 4.422 30 1 JIEF CC=C(C)C(=O)[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)C[C@H](C)[C@@]1(C)O)OCO3 2356739221 KBYDHOPBQPIANF-VKUOHJHSSA-N 484.545 4.376 30 1 JIEF C[C@H]([C@@H]1C[C@@H](C(C)(C)O)[C@H](O)O1)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 2356799527 UNVGXHHHKPOJML-MJTUPGEKSA-N 462.671 4.268 30 1 JIEF Cc1cccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)N(CCC#N)CCC#N)c1 82145703 PSQXHZOEFBFKEK-UHFFFAOYSA-N 468.517 4.062 30 1 JIEF NC(=O)[C@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO 84583172 BKHGWMSYWJIRLD-QDPGVEIFSA-N 467.525 4.020 30 1 JIEF in-vitro CC[C@@H](C)C(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O 101168934 KSRRLFUYYFYAAH-JHXZHSERSA-N 460.611 4.237 30 1 JIEF CCOC(=O)c1nn(C(=O)COc2ccc(C(C)(C)C)cc2Br)c(OCC)c1C#N 587877040 YAMMPZIHDWAPGV-UHFFFAOYSA-N 478.343 4.109 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1Br)OCCO2 587886630 UMXXLDNNZHCRDF-UHFFFAOYSA-N 455.135 4.238 30 1 JIEF CCNc1sc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1[N+](=O)[O-] 587897129 VNIQXMVZZOJVCM-UHFFFAOYSA-N 457.295 4.014 30 1 JIEF C[C@H](CC#N)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772574175 MOAMGUNYWVIMGQ-YGLGAKQISA-N 484.547 4.295 30 1 JIEF O=C1CSC(=NC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)N1 1772577271 LTFHXLDKGREEAZ-PKNBQFBNSA-N 454.515 4.231 30 1 JIEF O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(Br)cc2/C1=N\OC[C@H]1CO1 1772610652 OJQCIEJDQCAVLA-LLTNXQEUSA-N 491.139 4.120 30 1 JIEF CC1=C[C@H](CNS(=O)(=O)c2cccs2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356321940 IAEGSGWIOPFALO-YTFSRNRJSA-N 485.675 4.459 30 1 JIEF COC=C(C(=O)OC)C(=CC=Cc1ccc(OCC=C(C)C)c(OC[C@H]2OC2(C)C)c1)CO 2356379373 RDXUXGNXNWVHNI-XMMPIXPASA-N 458.551 4.223 30 1 JIEF COc1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S(C)(=O)=O)cc1 73166729 SPFFEJKPIAFITP-UHFFFAOYSA-N 470.930 4.282 30 1 JIEF C[C@@H](NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1)c1ccncc1 73223204 SYUFFODKYFQNKR-PBBNMVCDSA-N 467.569 4.173 30 1 JIEF N#Cc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCO3)cc1 103233568 JMTRLVFYHIGWKT-UHFFFAOYSA-N 472.467 4.116 30 1 JIEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccnn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169351765 HDHIXPDMZYHFKC-GGTNDMGESA-N 472.651 4.475 30 1 JIEF CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3 238765214 JHTGXHCLRHKLER-QFYNSOLVSA-N 484.545 4.365 30 1 JIEF N#Cc1cc(Br)c2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 587169740 JAYLPSQLKUJXQG-LJQANCHMSA-N 485.338 4.404 30 1 JIEF C#CCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(Br)ccc21 587677584 ARKUIUGTEFOFAC-YBTHPKLGSA-N 478.159 4.108 30 1 JIEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891371 AXMOKAOBERZVIM-UHFFFAOYSA-N 460.235 4.389 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]nc(I)c2c1 587895011 KHUJGPFMBMSXNP-UHFFFAOYSA-N 484.124 4.185 30 1 JIEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)C=C(C)C)[C@@H](OC(=O)C=C(C)C)C1 2356527235 ZUCWQBAREGDXRY-QILISPFLSA-N 460.567 4.377 30 1 JIEF Cn1cc(CN2CCC[C@@]3(CC2)CC(=O)c2cc(/C=C/C(=O)NO)ccc2O3)c2ccccc21 116485007 VFYLQHGDZPRLDY-LNYWEAQCSA-N 459.546 4.087 30 1 JIEF C=C1CC[C@@H]2[C@H](OC(=O)[C@@]23C[C@H]2C[C@]34C(=C2C)[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@]4(C)O)[C@@H]2[C@H]1C[C@H]1O[C@@]21C 255260790 QGRCUWMDPQZUNT-IATCNONPSA-N 494.628 4.107 30 1 JIEF COCCNC1=C(Cl)C(=O)c2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587706251 PFOUGBFVNWYMQD-IPQOISQHSA-N 479.777 4.249 30 1 JIEF Cc1cc(I)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895019 KKLGCAMREIXPIO-UHFFFAOYSA-N 459.114 4.012 30 1 JIEF N#CC[C@@]1(c2ccc(OC(F)(F)F)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697071 KRESOXCVTBGKGX-WMZOPIPTSA-N 462.321 4.499 30 1 JIEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO)C(C)C 2356787433 BKYJZYGLDHWKCS-GNNSQFAUSA-N 476.698 4.428 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(CCCO)cc1-c1cn[nH]c1 95580858 FJGHLYRXXIWFIH-UHFFFAOYSA-N 499.549 4.062 30 1 JIEF O=C(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873738 WYEAORYGKBQIID-GSBZAIBZSA-N 464.609 4.080 30 1 JIEF CC(C)CNc1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)nn2C)cn1 98185708 NFJGPPRUCYSIIZ-UHFFFAOYSA-N 485.592 4.027 30 1 JIEF O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)C(=O)c2ccccc21 473145195 NFIDVNVLQLJXRU-UHFFFAOYSA-N 466.946 4.149 30 1 JIEF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C#N)c1)[C@@H](C2)C3=O 587441761 GZZDENOBEGCYRE-NBGIEHNGSA-N 475.545 4.113 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)C2CCCC2)cc1 587894903 AERGDOCZTSXARR-UHFFFAOYSA-N 450.387 4.420 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccc1I 587895514 RICUYKCQJSJJCX-UHFFFAOYSA-N 489.096 4.217 30 1 JIEF C#CCOC(=O)C1=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc2[C@H]1C[C@H](O)c1ccccc1 653688554 PXVZZARCTMTAMB-RPBOFIJWSA-N 485.536 4.317 30 1 JIEF C[C@H](Nc1nc(Cl)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 653886891 CIYIAGNLSXJOJR-NSHDSACASA-N 452.305 4.109 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H]([C@@H]4CCOC4)C(=O)[C@H]4O[C@]43[C@]12C 1772656480 CQTNVMUWPIUGFA-HZLGWYAPSA-N 472.622 4.129 30 1 JIEF Cc1nc([N+](=O)[O-])cn1C/C(=N/OC(=O)c1cccc(F)c1)c1ccc(Br)cc1 1857754120 VKHVQAUOOIBFJY-QJOMJCCJSA-N 461.247 4.263 30 1 JIEF CCCCCC=CCCC(=O)N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)CCCCCCCCCCC 2356626914 PGYLYGLYGRZSNC-OSNGURLVSA-N 457.696 4.384 30 1 JIEF CC[C@@H]1C[C@@H]2C=CC=CC=CC(=O)NCCC[C@H]3NC(=O)C(=C(O)C=CC=CC=C[C@@H]2[C@H]1C)C3=O 2356843689 NOJRAQWMMMFKJA-OEYYQIPYSA-N 476.617 4.412 30 1 JIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(O)C[C@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1 2356505536 ICFWHHFUXCQUBQ-CNURYVPWSA-N 460.954 4.454 30 1 JIEF CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 103740483 FZBBVBKQRLMBFY-POGJEOMHSA-N 463.530 4.009 30 3 JIEF COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 104005564 CDRZGXBRCRQWSZ-LKNYRVCGSA-N 456.498 4.036 30 3 JIEF CO[C@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]132 42877633 FKDPGSFHKKGFDE-UYFNPNMNSA-N 482.617 4.275 30 1 JIEF O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=CC(=O)C12CCCCC2 100077639 OGUBKXNZYZZVED-QFIPXVFZSA-N 493.567 4.485 30 1 JIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CC(=O)C[C@@H](C(=O)NCCCN=[N+]=[N-])C2 963191171 GRGLHGXYGTTXLZ-YMVVMYQSSA-N 456.550 4.191 30 1 JIEF Cn1cc(-c2ccn3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)cnc3c2)cn1 1911577256 RYPHRIMKBWOBND-HHHXNRCGSA-N 460.541 4.363 30 1 JIEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc(F)cc1 1911583249 PKKYLMLAYUZYLY-MWHIGLLTSA-N 476.544 4.472 30 1 JIEF C[C@@H]1CC2=C([C@@H]1O)[C@H](O)[C@]1(C)CC[C@@H]3[C@H]([C@@H](OC(=O)C=Cc4ccccc4)[C@]1(C)C2=O)C3(C)C 2356443304 HKPWYRCJCZALNK-GEXZISJASA-N 464.602 4.331 30 1 JIEF C=CCOC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1 13118587 YOABRLKROQDGLI-RLWLMLJZSA-N 461.514 4.454 30 3 JIEF COc1ccc(C2=NN(C(=O)CNc3ccc(/C(C)=N/O)cc3)[C@H](c3ccco3)C2)cc1OC 43020015 ZOXCHAOWKOCXBL-KQBIVOJMSA-N 462.506 4.285 30 1 JIEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N(C)CCO)ncc2[nH]1 205778587 DMMGCYAIXCGGDM-UHFFFAOYSA-N 494.599 4.253 30 1 JIEF C/C=C(/COC(=O)C=C(C)C)C(=O)OCc1ccn2c1[C@H](C(=O)/C(C)=C/C)C[C@@H]2OC(C)=O 238751504 KCFXJUMCIGNVAW-OPSIPYGOSA-N 457.523 4.071 30 1 JIEF Cc1ccc(S(=O)(=O)O[C@@H]2CCCCC[C@@]23N[C@H](C(=O)O)Cc2c3cnc3ccccc23)cc1 963231883 RUDGQFVOTZAKTD-GSLIJJQTSA-N 480.586 4.076 30 1 JIEF O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccc(Br)cc2/C1=N\OC[C@@H]1CO1 1772573628 BROMQOYSZVDGPI-JKHZCZBHSA-N 491.139 4.120 30 1 JIEF COCCNC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C 1857654883 MAUXHCDRJBNVBB-UHFFFAOYSA-N 488.573 4.227 30 1 JIEF CC(C)[C@@H]1CN(C2=CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H](O)[C@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O 2356425965 UOUGFQVCCBWYHB-ZTZPPAMBSA-N 470.698 4.353 30 1 JIEF CO/N=C(\C)CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358424 VAYGJVPRZINQDX-ZCBHOAFYSA-N 454.523 4.069 30 1 JIEF COc1ccc(-n2nc(C#N)c3nc(C)n(-c4ccc(-c5ccccc5CN(C)C)cc4)c(=O)c32)cc1 14950541 WPDOZNXOLFQHAY-UHFFFAOYSA-N 490.567 4.489 30 1 JIEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C 38281452 CIQZPTJELMJHRG-ZNQIWVDCSA-N 476.610 4.271 30 1 JIEF N#Cc1cccc([C@]23CC[C@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)cc4)C[C@H]2C3)c1 64403858 CNWBIDNIDQATHZ-SHXYWKPHSA-N 462.569 4.108 30 1 JIEF CCC[C@H](CO)CC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)[C@@H](O)C1=O 85631566 UNXJTXDPHDJTRL-DZANHBGZSA-N 492.612 4.177 30 1 JIEF biogenic,in-vitro C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc2c(c1)CCCC2 102782723 XLRXTLVPLFLQAU-FTYZUJFISA-N 467.562 4.391 30 1 JIEF C[C@H](Nc1ncnc(N)c1C#N)c1c(-c2cc(F)cc(F)c2)c(=O)c2cc(F)ccc2n1C 114790193 YIHROKLLMDXLSC-NSHDSACASA-N 450.424 4.040 30 1 JIEF C=C1CC[C@@H]([C@H](CCC=C(C)C)CO[C@H]2OC[C@H](OC(C)=O)[C@@H](O)[C@@H]2O)[C@@H]2C=C(C)CC[C@H]12 145838819 KTRAISQAMBVUQQ-UPCKKOMFSA-N 462.627 4.314 30 1 JIEF CCc1nccc(-c2ccc(C(=O)N3CCN(C(C)C)[C@H](C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 202385312 PPADFPOSEYZLBJ-HXUWFJFHSA-N 485.607 4.382 30 1 JIEF CCc1nccc(-c2ccc(C(=O)N3CCN4CCCC[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1 202385846 NHCZVMSJGCLMLM-JOCHJYFZSA-N 483.591 4.137 30 1 JIEF CC(C)COc1cc(N)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878272 VLKUBACPUSIOFQ-UHFFFAOYSA-N 450.322 4.229 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2ncnc(O)c2c1 587888022 AXMISILJVDMSFR-UHFFFAOYSA-N 465.134 4.115 30 1 JIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC(F)(F)F)cc1[N+](=O)[O-] 587891367 AQSPOESSSWILLN-UHFFFAOYSA-N 462.211 4.093 30 1 JIEF C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccc([C@H]4NC(=O)NC(C)=C4C(C)=O)cc3)nn2)CC1 1857765466 AEDDQOVJYQDIEM-CJFMBICVSA-N 461.566 4.377 30 1 JIEF COC(=O)[C@H]1CCCN1C(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 2356671434 ZEAOYOHJIHRWSU-AHNGTTIYSA-N 484.637 4.013 30 1 JIEF N#Cc1ccc(NC(=S)c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1 28819167 AETJZJGKGPIHBT-UHFFFAOYSA-N 497.985 4.449 30 1 JIEF C[C@@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 40330955 MMNRWNREMUMYQG-MRXNPFEDSA-N 474.260 4.078 30 1 JIEF C[C@H]1C[C@@H](N(C(=O)CCC(=O)ON)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 49110945 MOEYRVBZDCNRBW-YADARESESA-N 457.530 4.397 30 1 JIEF Cc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95583925 JMXHDHCYPNRABU-UHFFFAOYSA-N 472.939 4.355 30 1 JIEF N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c(-c2ccn[nH]2)c1 95585632 HTMIYXBPPHIKEG-UHFFFAOYSA-N 476.902 4.185 30 1 JIEF N#Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@H]34)cc2)c1 95873573 MZHQLKQQZJHEDF-MUPNOLHXSA-N 465.597 4.219 30 1 JIEF Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2 205932182 YSRPTBXZGMNUEC-UHFFFAOYSA-N 486.576 4.062 30 1 JIEF COC(=O)C(=NNc1ccccc1OC)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330986 CPOYNQTXCYMIAX-ATIYNZHBSA-N 478.476 4.299 30 1 JIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(OC)OC)cc1OC 587878182 QGTNVPFKSYYBPC-UHFFFAOYSA-N 452.334 4.012 30 1 JIEF COc1cccc2c3c(cnc12)CCN[C@@]31CC(C)(C)CC(=O)/C1=C(\C)N[C@H](CO)Cc1ccccc1 963049257 BMNZMMBIKKSMRS-UCOMSAKGSA-N 499.655 4.441 30 1 JIEF CNC(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772602882 QBLLMIFMYKPZKK-OAQYLSRUSA-N 468.435 4.167 30 1 JIEF COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143574732 FVQSDZBSWYFMDU-XMMPIXPASA-N 481.508 4.171 30 1 JIEF N#Cc1cc(Br)c2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c2c1 586999470 BQGQELRHKDOYHQ-UHFFFAOYSA-N 461.069 4.439 30 1 JIEF CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](OC=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 2356333451 RSRKUUDRGRLQRU-YFTZXMFASA-N 453.623 4.362 30 1 JIEF C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C1 2356554533 YGKUXRWMCOUTAL-YCZMNQLMSA-N 474.601 4.139 30 1 JIEF COc1cc(C=CC(=O)CC(=O)CCCCCCC2CCNCC2)c(CC2=CN[C@@H](N)C=C2)cc1O 2356807070 AJGAEDFEWZGPHX-GDLZYMKVSA-N 495.664 4.153 30 1 JIEF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(C)(C)O 2356866711 WGXZQKRCDGULTL-VBTDVDBESA-N 462.671 4.158 30 1 JIEF C=C(Br)CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 13761879 DLPVJOABBWHGLU-HZMVEIRTSA-N 490.179 4.309 30 1 JIEF O=C1NC(=O)[C@@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 26027190 ZUSBTLPGVCGEIO-GOSISDBHSA-N 473.881 4.254 30 1 JIEF COc1ccc(-c2ccc(CNC(=O)c3cccc(C#N)c3)c(F)c2)cc1CN1CCCN(C)CC1 45191405 USNMLWPETGDSLY-UHFFFAOYSA-N 486.591 4.440 30 1 JIEF COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1 95573351 RVCUSTQTVJCVFB-UHFFFAOYSA-N 490.347 4.169 30 1 JIEF Cc1nc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)no1 95585836 SYZSCHMMRLLNQQ-UHFFFAOYSA-N 451.439 4.044 30 1 JIEF N#Cc1cnc(NC(=O)Nc2ccc(OCCNCc3ccc(F)cc3F)c(Cl)c2)cn1 140091402 YADBSRZKRCQFCG-UHFFFAOYSA-N 458.856 4.092 30 1 JIEF CCNC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CCN(C)C)cc1)c1ccccc1 169724199 DJWQPNVQFDNUSO-PLBDZPIRSA-N 454.574 4.397 30 1 JIEF Cc1cc(C(CC(=O)O)CC(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878586 LJMDWMHCAMZDJU-UHFFFAOYSA-N 462.329 4.045 30 1 JIEF CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@@]21C 2356538189 UYJXITOMVPCXHI-AAISHUHUSA-N 460.567 4.186 30 1 JIEF CC1=C(CO)C(=O)O[C@@H](C(C)=C2[C@H](O)C[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356661085 XYLFHJKJMUUGTA-ORGUMCEFSA-N 452.591 4.206 30 1 JIEF C=CCNc1nc(NCC=C)nc(N2CCC(NC[C@@H]3c4ccccc4COc4ccccc43)CC2)n1 13650747 ZVRXLOKSPOXZHR-RUZDIDTESA-N 497.647 4.350 30 1 JIEF CC1=C(O)C(=O)C=C2C1=C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C 27867474 XQNCHKOLFLXEDX-NNIGAIILSA-N 454.607 4.443 30 1 JIEF CCCCCCO/C(O)=N/C(=N/C1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1 28528142 YBXWNAZGGQGPDM-UHFFFAOYSA-N 470.357 4.405 30 1 JIEF CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)(C)C2 28565166 GXZDJVXLCLROKM-UHFFFAOYSA-N 450.582 4.463 30 1 JIEF CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 38635121 YHLNSTMFAGIHSR-SLPNHVECSA-N 488.621 4.094 30 1 JIEF N#Cc1ncc(C(=O)N[C@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1 40860024 ZFWPNYQSYFERIU-HSZRJFAPSA-N 472.637 4.167 30 1 JIEF CCOC(=O)c1cn(-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2c1=O 49881484 SNJSIFBISQXJIH-UHFFFAOYSA-N 455.232 4.419 30 1 JIEF C=C(C)[C@@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 255205437 DDZZZTVPXPTXIU-ASXIRZHYSA-N 492.741 4.442 30 1 JIEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1 653916404 RVGRXYROLZEZHH-IBGZPJMESA-N 463.563 4.174 30 1 JIEF FC1(F)CC[C@H](N=c2nc(-c3nc(C(F)(F)F)cs3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857651318 CAFOCHZZWAYFKC-DTORHVGOSA-N 470.418 4.057 30 1 JIEF CCCCCCCCCCCCC(=O)N[C@H](COCCC)CO[P@@](=O)(O)OCCO 36144477 OXDXVQQINVTLHO-HXUWFJFHSA-N 453.557 4.335 30 1 JIEF Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@]34[C@H]2CC[C@@H](C)[C@H]3CC[C@@]2(C)O[C@@H]42)CC1 43741923 GIBRBGJBXZRMRN-INELZWLASA-N 459.030 4.296 30 1 JIEF CC(C)(CN)NC(=O)c1cccc(-c2cc(-c3ccccc3O)nc(NC(=O)c3ccco3)c2C#N)c1 49803114 MPEIXSVTKKRSDV-UHFFFAOYSA-N 495.539 4.305 30 1 JIEF CCCCCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCCCC1=O 64235570 WYCMVEQIDMYVSI-OAQYLSRUSA-N 450.620 4.371 30 1 JIEF CCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(=N)[C@@H](C#N)[C@@H]1c1cccnc1 169687482 KXTLVGVLVPBURB-UGKGYDQZSA-N 496.552 4.251 30 1 JIEF COCc1nc(-c2ccc(NC(=O)[C@H](C)n3ccc(-c4cc(Cl)ccc4C#N)cc3=O)cc2)n[nH]1 1772575472 ZPAHDHNVKRUGSI-HNNXBMFYSA-N 488.935 4.172 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3cnc[nH]3)CC2)[nH]c2ccsc12 1857766408 XNKOXOVQENJNQC-UHFFFAOYSA-N 459.579 4.194 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@H]2CC=C3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356374122 OANZFDMTPSVEAT-DFRNCPRASA-N 452.591 4.301 30 1 JIEF CSc1ccc2c(c1)CC[C@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13444248 VDSMHDIVRBRETF-SJBKTWHCSA-N 454.617 4.278 30 1 JIEF CS(=O)(=O)/N=C(\O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21 29046808 NNVGKKBOEWDJJP-IBGZPJMESA-N 454.573 4.033 30 1 JIEF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5cccc(C#N)c5)cc4[C@@H]32)c1 95877512 LWDWPTNLZSLUFG-DURWQBQJSA-N 473.598 4.096 30 1 JIEF N#Cc1cc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1C#N 587204721 RUNKSXOQCBOMGG-XMMPIXPASA-N 479.496 4.407 30 1 JIEF CCOC(=O)C(=NOCc1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744175 ZCTFHIOEJOEJPH-JLCFBVMHSA-N 463.347 4.474 30 1 JIEF CCOC(=O)c1c[nH]c2c(Cl)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1=O 587886882 TVYRZCVSHUODFL-UHFFFAOYSA-N 491.758 4.375 30 1 JIEF N#Cc1c(N)c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587892555 AOLULYXWSOJLBQ-UHFFFAOYSA-N 455.114 4.059 30 1 JIEF CCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 1857771567 DTHFWYILEAJDNQ-WLRTZDKTSA-N 459.498 4.405 30 1 JIEF C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3OC(=O)C(C)=CC)C[C@H]12 2356711263 QKRNXYDUTFTSBG-CYOSAUDGSA-N 450.616 4.289 30 1 JIEF CCN1CCC[C@@H](Nc2nc(/N=C(\N)Nc3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)C1 29564743 NLTRLEOJEDMQCI-CYBMUJFWSA-N 492.242 4.306 30 1 JIEF C=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)c(C)c3)nn2C)cc1 40403829 VFDBFQYMWTVKKS-UHFFFAOYSA-N 463.534 4.132 30 1 JIEF COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21 64513073 GZUJWWLJFFDFPG-UHFFFAOYSA-N 497.555 4.135 30 1 JIEF CC[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 213013414 URGYPDKRIKINRO-LSQMVHIFSA-N 481.637 4.319 30 1 JIEF COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 257806995 ZXYSCJISDAKHPX-ONLNHRMSSA-N 470.606 4.431 30 1 JIEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(I)cc2c1 587894805 BBQTUNREZRNBKX-UHFFFAOYSA-N 484.124 4.185 30 1 JIEF CN1C(=O)C[C@@H]2CN[C@](CCc3ccccc3)(c3ccccc3OC[C@H]3CO3)c3cccc1c32 963016022 BWGVFSGXSJAYSY-IEOSBIPESA-N 454.570 4.394 30 1 JIEF COc1cc(/C=C2\C(=O)c3ccccc3[C@]23NCCc2c(C(=O)O)cccc23)cc(OC)c1OC 963120311 GIKFCGGOVMIPTC-MEVRWIQQSA-N 471.509 4.080 30 1 JIEF CC1(C)OB(c2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)OC1(C)C 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492.457 4.170 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356567837 BJCBNXAAGNGSEA-BNIUZSMQSA-N 452.591 4.158 30 1 JIEF CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)[C@H]1c1cccs1 104014148 ZFVCAMAEVKWXNP-ZHHPLPSFSA-N 478.618 4.396 30 3 JIEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)Oc2ccccc2)c2ccccc2)CC1 13833231 YONUECDHHHYHOU-IZZNHLLZSA-N 483.572 4.019 30 1 JIEF CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cnc(CS)n2Nc2ccccc2)NC(=O)N1 103195092 ROYQVJMHGUYSKO-HXUWFJFHSA-N 468.970 4.108 30 1 JIEF C[C@H](c1ccccc1)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C 103235576 BPUHNEMQLUNYIN-KEEVHDRGSA-N 478.596 4.453 30 1 JIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 104111409 SJZRLLVQSFRYLU-RILVQHMOSA-N 477.941 4.461 30 1 JIEF CC(=O)O[C@H]1/C(=C/C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 169309333 GPUKAAJCYHLBCC-ZAMWYXMISA-N 478.582 4.055 30 1 JIEF N#CCOc1ccc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878486 HJFMUQDWRDGIRU-UHFFFAOYSA-N 452.135 4.369 30 1 JIEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H](C(=O)c1cc(C)c(O)c(C)c1O)[C@H]2C=CC 2356342831 HKXDEFUWXMTUSX-PEARAZSFSA-N 480.557 4.189 30 1 JIEF O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)/C1=C(/O)c1ccc2c(c1)OCO2 100530558 ZNASWNCEQVANEN-AGGMBTAESA-N 493.313 4.195 30 3 JIEF CC(C)(N)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 35986195 DEPRXLRJLFPMSV-UHFFFAOYSA-N 474.609 4.324 30 1 JIEF O=C1Nc2c(Br)cc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2C1=O 101304181 XWJPREXBPVOJLG-OWBHPGMISA-N 465.057 4.091 30 1 JIEF COc1cc(CCNCc2ccc(F)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 139754778 HBPTVKMQBJZJSU-UHFFFAOYSA-N 454.893 4.126 30 1 JIEF CC#C/C=C\C=C\C[C@@H](O)/C(Br)=C(C)/C=C/C=C/C=C(/C)[C@@H](O)C(C)(C)C(N)=O 166605717 KTNNRPLYLIYUHM-BMXPNXRCSA-N 462.428 4.473 30 1 JIEF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(C#N)c(C#N)cc3[nH]2)CC1 586927194 VQTAEHQGBOHVRT-UHFFFAOYSA-N 491.573 4.146 30 1 JIEF COc1ccc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587877443 KJWWZCPABWXAND-UHFFFAOYSA-N 457.151 4.484 30 1 JIEF O=C(CCCCCCn1cc(Nc2ncc(Cl)c(=Nc3cccc(Cl)c3)[nH]2)cn1)NO 1857570283 FFQLSSOAWSFFMY-UHFFFAOYSA-N 464.357 4.345 30 1 JIEF COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@@H]1[C@@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 2356636416 HWSDLRGLVXYFFH-RBXOJOLFSA-N 486.605 4.496 30 1 JIEF CC1(C)OC[C@@H]([C@@H]2CC=C3[C@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C[C@H](O)[C@H]1O 2356680537 LMQJUMGIHTWTHY-GDZAQWJLSA-N 486.693 4.444 30 1 JIEF CC(C)[C@H](C)CC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356800672 RCYVHQDNTOQUPM-LPINDTCESA-N 464.687 4.262 30 1 JIEF N#Cc1ccc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)cc1 28978939 NALHPLIRMOUGEI-UHFFFAOYSA-N 459.449 4.417 30 1 JIEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)C[C@@H](C)OC(=O)[C@H]4[C@H]3C2=CO1 39145443 ICFWHHFUXCQUBQ-LYSDTQORSA-N 460.954 4.454 30 1 JIEF CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1/C(O)=N/S(C)(=O)=O 40915438 UGNODKPVGMCXKG-SANMLTNESA-N 495.645 4.077 30 1 JIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(C#N)c(=O)n(Cc3ccccc3)c1)(c1cc(F)ccc1O)O2 587384878 KLCSAFCIDVMEEO-GDLZYMKVSA-N 495.510 4.413 30 1 JIEF CC#Cc1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 587953164 GRBGPUPYKFRRMC-UHFFFAOYSA-N 494.459 4.353 30 1 JIEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(=N)N2)c2cc(C4=CCOCC4)ncc2O3)c1 1857655696 PAMPHNBKOPBUKU-MHZLTWQESA-N 450.498 4.223 30 1 JIEF CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@@]4(O)C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O 2356387280 NMIJDVLYYHJBBQ-XERNUKRASA-N 480.557 4.084 30 1 JIEF CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnn(C)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 103779390 YTOKXRCAWIKHFS-DFBJGRDBSA-N 453.546 4.124 30 3 JIEF CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCC#CCCCO)C/C(=C\CCCC(=O)O)C[C@H]12 27518061 LRIIDJKIQNAMRV-WGVMGHLHSA-N 470.650 4.468 30 1 JIEF 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N#Cc1ncc(C(=O)N[C@@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1 40380693 ZFWPNYQSYFERIU-QHCPKHFHSA-N 472.637 4.167 30 1 JIEF CN1CCC(Oc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2C(=O)NCc2ccccc2)CC1 40393468 AEWVXQSQQHUKLB-UHFFFAOYSA-N 488.636 4.134 30 1 JIEF COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2Br)cc1 71317570 ZVRXOXFSMYJETP-UHFFFAOYSA-N 495.377 4.421 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(F)cc1-c1ccnnc1 95583347 KBJXOYPCXNRCPM-UHFFFAOYSA-N 488.913 4.252 30 1 JIEF O=C(CCCCCCNC(=O)c1ccc(C(CO)(c2ccccc2)c2ccccc2)cc1)NO 169699039 WTWNDJPYXZNNMZ-UHFFFAOYSA-N 460.574 4.199 30 1 JIEF N#Cc1nc(Cl)cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587107576 LJNBASLQGCWMTE-ZDUSSCGKSA-N 455.849 4.028 30 1 JIEF CC(C)[C@H](CO)NC/C=C1\C(=O)CC(C)(C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587749602 PPXOQMBMJCWZEP-NBBZMYCLSA-N 481.450 4.240 30 1 JIEF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963194781 UIFMMVUXOBXQMH-GYGTVUFYSA-N 453.542 4.311 30 1 JIEF N#Cc1ccc([C@@H]2C3=C(CCC3=O)N(c3ccnc(C(F)(F)F)c3)C(=O)N2C(=O)NC2CC2)cc1 1772640044 OFGJUYPMRQYHIG-OAQYLSRUSA-N 481.434 4.444 30 1 JIEF C#CCSc1nc(=NC(=S)Nc2ccc(Br)cc2C(F)(F)F)s[nH]1 1857564142 UFWCGMCAVNJIIT-UHFFFAOYSA-N 453.334 4.276 30 1 JIEF CC[C@@H]1C[C@@H]2C[C@@H]3C=CC=CC(=O)NCCC[C@H]4NC(=O)C(=C4O)C(=O)CC=CC=C[C@@H]3[C@H]2[C@H]1C 2356574193 QIAXWZHRBJBSCT-BIPLSNKXSA-N 478.633 4.325 30 1 JIEF CCOC(=O)C[C@](C)(O)[C@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356734281 BSEFGIOFPADDGU-KNYSNAEKSA-N 460.611 4.333 30 1 JIEF CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1 13815524 IXQDKSISTBCOHQ-MUUNZHRXSA-N 495.572 4.492 30 1 JIEF C=C(Br)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)c1sccc1C 82065290 LJONSBPHDSCABC-DLBZAZTESA-N 462.369 4.331 30 1 JIEF CC(C)CN(c1ccc([C@](O)(C#Cc2cncn2C)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84687457 WIPLZYJMGYWIBT-HSZRJFAPSA-N 491.535 4.073 30 1 JIEF CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C#N)c12)C(=O)C1CC1 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CC1=C(CO)C(=O)O[C@H](C(C)=C2[C@@H](O)C[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356661087 XYLFHJKJMUUGTA-OSNKXWKRSA-N 452.591 4.206 30 1 JIEF CCCCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[C@@H](C(=O)OCCCCNC(=N)N)[C@H](C)N=C(N1)N23 2356803413 XBMCXSADLKSJJO-QOXFPCGXSA-N 490.737 4.283 30 1 JIEF COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 13140491 LNGCPQVDISZYLW-ZNZIZOMTSA-N 453.535 4.111 30 1 JIEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cn1 28877112 YFRWFYMBMRFZJJ-UHFFFAOYSA-N 481.640 4.406 30 1 JIEF O=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)c1 43015811 BETPNCRMLQLRFI-HYARGMPZSA-N 465.516 4.231 30 1 JIEF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)Nc4ccccc4F)[C@H]3CO)cc2)cc1 95897774 FHAQFFUYFBRKLF-DSNGMDLFSA-N 472.520 4.079 30 1 JIEF CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC 102187995 FTWIALFPWUNAMY-HXUWFJFHSA-O 482.575 4.222 30 1 JIEF 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CC(C)(C)OC(=O)n1cc([C@H]2CN(O)C(=O)[C@@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 5579682 DNTZMDPLXXVPOG-JIPXPUAJSA-N 475.545 4.301 30 1 JIEF Cc1cc(C)c(CNC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CC#N 13801660 QBYUYUOZEOCJRF-UHFFFAOYSA-N 493.010 4.420 30 1 JIEF O[C@@](CN1CCC(=NOCc2cccc3ccccc23)CC1)(Cn1cncn1)c1ccc(F)cc1F 49050775 ZKHDFWRNVQGPQM-MHZLTWQESA-N 491.542 4.266 30 1 JIEF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 82214001 KEBFCDUGBQVXPI-RRPNLBNLSA-N 499.567 4.317 30 1 JIEF C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2C)C[C@@H](O)C[C@@H]1O 101448407 YCKBNQNSQUFGRQ-JRIBMBAVSA-N 457.655 4.135 30 1 JIEF Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc2[nH]cnc2c(N2CCOCC2)n1 220740714 QCRIYJQIMJIEQT-UHFFFAOYSA-N 481.560 4.218 30 1 JIEF C=C1[C@H]2CC(=O)[C@@H]([C@@H](C)OC(C)=O)[C@@H]2[C@@H](C(C)C)[C@H](OC(=O)CC)[C@@H]1OC(=O)/C=C(\C)CC 238786258 CTXNPKRVJCKLJN-LRIILHJDSA-N 462.583 4.191 30 1 JIEF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)[C@@H]2C(=O)C[C@@H](c3ccoc3)[C@]12C 255237306 MTGWPMIDAOGMDB-JBABXOGUSA-N 468.590 4.469 30 1 JIEF C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)COc3cccc4cccnc34)[C@H]12 473248049 LGOWPZGRXKCQNU-OAVQUEKKSA-N 493.556 4.323 30 1 JIEF C=CCn1c(S)nnc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896491 NTPYELRJQCSEOU-UHFFFAOYSA-N 457.386 4.437 30 1 JIEF Cc1cccc2c1[C@@]1(C=CC(=O)c3nc(C(F)(F)F)[nH]c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c1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/[C@@H]2CCCC[C@H]2C)C(=O)[C@@]31C 2113136 FBNICBOQSVVXBF-QIICQIFZSA-N 452.555 4.136 30 1 JIEF CCNCc1cc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccccc3)n2)ccc1OC 28257509 MOENFFUMGIDMPJ-UHFFFAOYSA-N 459.476 4.415 30 1 JIEF COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)[C@H](c3ccccc3)C2)cc1OC 29128394 HMQNKBNMTRXWDF-VWLOTQADSA-N 497.599 4.389 30 1 JIEF CN1CCC(Cc2ccccc2)(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)CC1 35903005 NBEARLDWGIZSTM-UHFFFAOYSA-N 472.637 4.167 30 1 JIEF CC(=O)N(O)CCCP(=O)(O[C@@H](C)OC(=O)c1ccccc1)O[C@@H](C)OC(=O)c1ccccc1 38852327 QABWYNBQKMQFTH-OALUTQOASA-N 493.449 4.247 30 1 JIEF CCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1C[C@@H](O)[C@H](O)[C@H](CO)O1)OC 43335515 SMHXRKXAIDCMRY-JMTTVTNBSA-N 476.695 4.345 30 1 JIEF C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CN3CC[C@@H]2C3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 49626783 NTUNMSFRXURUAF-JBKZDCSZSA-N 489.722 4.330 30 1 JIEF 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C[C@@H]1[C@@H](OS(=O)(=O)c2ccc3[nH]c(=S)sc3c2)C[C@H]2[C@]3(C)CC[C@]2([C@H](C)C(=O)O)[C@H](O)[C@H]13 100735755 YRQPHMVBIFSQKD-TZIIAEIXSA-N 497.660 4.187 30 1 JIEF CC[C@H](C)C(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O 101168937 KSRRLFUYYFYAAH-VOBNJZFISA-N 460.611 4.237 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cccc3[nH]ccc23)CC1 219275619 JSSZQDVWENWBMN-UHFFFAOYSA-N 471.540 4.251 30 1 JIEF Cc1nc(C(=O)N2CCCC[C@@H]2CNC(=O)c2cccc(O)c2CC=O)c(-c2ccc(F)cc2)s1 299851245 CCMPYQFRMCWPRK-LJQANCHMSA-N 495.576 4.129 30 1 JIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(I)c1N 587894823 BZHJXNAJPUPRNV-UHFFFAOYSA-N 473.141 4.199 30 1 JIEF Cc1cc(C#N)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963071073 VPDPXFDKJMBQQJ-WRALFONMSA-N 475.545 4.435 30 1 JIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2nccc(OCCCOC)c2C)c2ccc(Cl)cc12 1857541333 WHJJNQRUSKMDJC-RDPSFJRHSA-N 470.953 4.224 30 1 JIEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)CC=C(C)C2=O 2356386313 DDZFDKVXEAOLQA-BXHMBLFHSA-N 496.600 4.382 30 1 JIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(S(=O)(=O)CCCC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 26183339 BHQYNLBMZCZXAV-RTPHCNJMSA-N 458.668 4.183 30 1 JIEF C=CCNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)[C@@H]1Cc3ccccc3N21 42891875 LIAFRECYLMRUSI-NRFANRHFSA-N 483.597 4.130 30 1 JIEF COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2 59151445 LMOIMHSPFQECJG-YLNCNTMDSA-N 454.523 4.081 30 1 JIEF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587786874 HQHUHQGCEHAAMY-UHFFFAOYSA-N 470.441 4.280 30 1 JIEF CCCCCC=CC[C@]1(O)C=C(Cl)C(=O)C1=C[C@@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O 2356766053 HMDYASDJIREJJW-FBLLAGFSSA-N 499.000 4.083 30 1 JIEF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356799385 UKCDPEQADUKCDH-RSEUMKFKSA-N 454.607 4.142 30 1 JIEF CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC[C@@H]3CC[C@H](CO)O3)c(Cl)c1Cl)C2 40520830 YGSJPPOOCOMFCJ-VBURHUQHSA-N 469.361 4.154 30 1 JIEF COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)nc2)[C@H]1c1ccc(C(F)(F)F)c(F)c1 71319180 HPXFXPLDBYBOKY-GOSISDBHSA-N 452.404 4.163 30 1 JIEF COc1cc(-c2nn(CCC#N)cc2[C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)ccc1OC(F)F 963022844 HUCIWXHUCYVDBW-IVCQMTBJSA-N 493.514 4.216 30 1 JIEF N#Cc1ccccc1CN1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(N)=O)C1 1857555887 NLTSMKYDSQNRFL-UHFFFAOYSA-N 450.951 4.183 30 1 JIEF C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2cccc(C#N)c2)c(F)c1 13740771 IJZWNCOLMNECHC-UHFFFAOYSA-N 493.542 4.121 30 1 JIEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N/C(N)=N/c3ccccc3)CC[C@]12O 13757547 DHNUMJLTUCMLCP-YFTOLRCCSA-N 452.643 4.343 30 1 JIEF O=C1NC(=O)[C@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 26027183 ZUSBTLPGVCGEIO-SFHVURJKSA-N 473.881 4.254 30 1 JIEF COc1cc(CC[C@H](C[C@@H](O)CCCCCCC2=c3ccccc3=N[CH+]2)OC(C)=O)ccc1O 85628508 LBFOWYMIAXDMTQ-BJKOFHAPSA-O 466.598 4.003 30 1 JIEF biogenic,in-vitro CC1=C(C)C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 95589308 ZIJCEYWPASOHCN-AZEXKZARSA-N 452.591 4.348 30 1 JIEF COc1cc(OC)c(C(=O)/C=C/c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC)c(OC)c1 103294507 CLPUXRPYSGIMCH-CMDGGOBGSA-N 483.561 4.353 30 1 JIEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4c5cc6c(O)nc(O)nc6nc5[C@H](C=O)C[C@]4(C)[C@H]3CC[C@@]21C 587561498 RSZCHRZPNRXADK-WONZJOTOSA-N 451.567 4.199 30 1 JIEF CC1(C)OB(c2ccc([C@@]3(c4cccc(F)c4)NCCc4nc5ccccn5c43)cc2)OC1(C)C 962992073 WSYOREZULWQRRQ-NDEPHWFRSA-N 469.369 4.210 30 1 JIEF O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(Br)ccc2/C1=N\OC[C@H]1CO1 1772610709 SDGIXTCJGYVHNO-LLTNXQEUSA-N 491.139 4.120 30 1 JIEF C=C1C(=O)[C@@]23C(=O)OC[C@]4(C=CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1cccc(C)c1 1857746585 CLQICFMWLZRIQN-UXHUENGSSA-N 462.542 4.016 30 1 JIEF CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cn1 602923 MFFPMIGCSMORHY-QPJJXVBHSA-N 451.328 4.064 30 1 JIEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 19723440 AKRPZDYXVPPRIW-HSRZHALTSA-N 487.549 4.204 30 1 JIEF CN(C)CCN[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 40762762 YFBVDGZTAUKJQF-IBGZPJMESA-N 479.440 4.242 30 1 JIEF C=C(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C 49802668 LJWAEAIXBCCHLR-ITWKNSBQSA-N 490.725 4.220 30 1 JIEF biogenic,in-vitro C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 255219878 INIPQDKLXQHEAJ-RGGGUVNYSA-N 458.595 4.135 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C=C[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 255272443 UYRXFMXVVKNLDH-IKDOYGKQSA-N 454.607 4.284 30 1 JIEF O=C1C(Cl)=C(Nc2cccc(S(=O)(=O)NCCc3ccccc3)c2)C(=O)c2ccccc21 473154047 DSDDQAQDLDBSAM-UHFFFAOYSA-N 466.946 4.149 30 1 JIEF CC(=O)[C@]1([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)[C@H](c2ccc(F)cc2)C1(C#N)C#N 962664692 KEQIARGNNVNSRE-XKSVLSLFSA-N 496.542 4.094 30 1 JIEF CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955319 KWPHNUYNLROTEJ-GBXCKJPGSA-N 458.480 4.423 30 1 JIEF COc1cccc([C@@H](C#N)[C@@]2(C(F)(F)F)NCC3(CCOCC3)c3cc(OC)c(OC)cc32)c1 963184192 CVQSJYDDMAOJCA-YKSBVNFPSA-N 476.495 4.429 30 1 JIEF Cn1c(C(F)(F)F)nc2c(-c3cnc(OCCC4CCNCC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772603354 OUMZPTFUDDDVOX-UHFFFAOYSA-N 499.419 4.103 30 1 JIEF CN(C)c1ccc(CC(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1 61927059 LFOAEJCLOJDXDA-QHCPKHFHSA-N 457.534 4.161 30 3 JIEF CC(=O)c1ccc(/C=C/C(=O)N(CC(=O)O)c2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1 49034998 JIBYAXLHXDNUPZ-WLRTZDKTSA-N 480.480 4.146 30 1 JIEF COCCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(C#N)cc1 82159818 NKQGLKUGNPEELM-UHFFFAOYSA-N 469.467 4.412 30 1 JIEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95868980 RTZAPEGKSFEYSN-CTVOUCONSA-N 497.639 4.028 30 1 JIEF CCCCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118930362 ALSHHLVHACWZSG-IAGWMDFASA-N 488.621 4.094 30 1 JIEF CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4CC=CC(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)CC[C@@H]4C[C@@H]3[C@H]2C[C@H]1C 253994834 CZBTXCKFBGYGBV-XSYQVIBFSA-N 480.649 4.239 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](C#N)CN(C(=O)OC(C)(C)C)C21CC1 587770545 CZNGNGKMCUCLJQ-BRZCCTTDSA-N 450.352 4.241 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cc(C(=O)O)nn2)c(C(F)(F)F)c1 587892304 FUUXCIDCRBBKEX-UHFFFAOYSA-N 497.260 4.002 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2 587892478 IIODORLZAWCLIS-UHFFFAOYSA-N 469.290 4.151 30 1 JIEF Cc1cc(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587895356 OZAUNGKBSALAOV-UHFFFAOYSA-N 474.125 4.322 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1/C=C1\SC(=S)NC1=O 587898868 NWQZDWRBSYVGPZ-ZDLGFXPLSA-N 461.395 4.193 30 1 JIEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@]12O[C@H]1[C@@H](O)CCC2=O)OC 2356593089 WXDBUBIFYCCNLE-CDPNLFKUSA-N 456.023 4.189 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@H]2[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](OC)CC(=O)[C@]5(C)[C@H]3CC[C@@]21C 2356597344 DBRFBUJTEGCWJT-QBIOIKRVSA-N 484.633 4.247 30 1 JIEF Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(Cl)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1 29039772 ROZSKUGTEUMAMI-QFIPXVFZSA-N 489.981 4.193 30 1 JIEF CC(=O)C1(c2ccccc2)CCN(NC(=S)N/N=C(\C)c2ccc(Br)cc2)CC1 49069187 WRRRRIIMKBOTNY-LFVJCYFKSA-N 473.440 4.175 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2 82231218 NENIXDCKKRVMTD-GSWSAZPLSA-N 467.518 4.354 30 1 JIEF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]45C)CC3=CC(=O)[C@@H]12 100735729 RNXYWTBSHDUEBG-LHVCOIRRSA-N 488.709 4.262 30 1 JIEF CCc1cc(C)c(-c2nnc(CCOC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150248188 PGYXWUJNNDGESE-UHFFFAOYSA-N 457.578 4.423 30 1 JIEF COc1ccccc1CNC1=C(Cl)C(=O)c2ccccc2[C@@]12c1c(N)ccc3c1CCN2C3 962948756 BUPALOOQBAGOCG-HHHXNRCGSA-N 457.961 4.329 30 1 JIEF COc1cc(-c2nn(CCC#N)cc2[C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)ccc1OC(F)F 963022861 HUCIWXHUCYVDBW-PUAOIOHZSA-N 493.514 4.216 30 1 JIEF CCCCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2Cl)CC1 1857571001 QBWMSSSTJOQWEV-UHFFFAOYSA-N 475.055 4.213 30 1 JIEF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H](Oc1ncnc3c(Nc4ccc(C#N)cc4F)ncnc13)C2 1857650631 KXUACYKENBYDPK-BJWYYQGGSA-N 491.527 4.483 30 1 JIEF CCOC(=O)Nc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2 1857747944 BZADFGNCENHYEH-GOSISDBHSA-N 474.464 4.204 30 1 JIEF C#CC(=O)C=CCCCCCCC#C[C@H](O)C=C[C@H](O)C#CCCCCCCC=C[C@H](O)C#C 2356622694 LRYRJOVAJWXHOX-NNFJYWIMSA-N 462.630 4.261 30 1 JIEF N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)OCc3cccc(OC(F)(F)F)c3)CC2)cc1 13444540 VTPCNRSHUJQADS-UHFFFAOYSA-N 499.493 4.156 30 1 JIEF CN(C)C[C@@H](O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1 13538047 XOZQJBAUFVCEOP-GOSISDBHSA-N 487.391 4.490 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587581875 JJFDUHVNYRPRRM-ZCPGDWHISA-N 450.491 4.263 30 1 JIEF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963202157 HUUMEWDKPFENMC-OARDWFSCSA-N 485.609 4.288 30 1 JIEF C[C@@H](CO)NC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772578973 LUKFZJPMSRELFU-RCDICMHDSA-N 498.461 4.268 30 1 JIEF C=C(Cc1cc2ccccc2[nH]1)[C@@]12CC#C[C@H](NC(=N)NC)C[C@@]3(O)CC[C@@H]([C@H]3C1)[C@@]1(O)CC=C[C@H]2C1 2356360506 HHKLYQGNBWRQRU-OOTIQZLZSA-N 498.671 4.021 30 1 JIEF O=C1C(Br)=CC(Br)=C/C1=C\Nn1c(-c2ccccc2)n[nH]c1=S 13125678 YXHYEVGFPMGLNT-CSKARUKUSA-N 454.147 4.175 30 3 JIEF CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)[C@H]1C(=O)O[C@@H]2CCCC[C@@H]2C1=O 36140174 HEPDTGVXOWKJPR-KAOXLYBCSA-N 466.559 4.154 30 1 JIEF COC(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2cn(C)c3ccccc23)cc1 143642361 VEWQQBLRCZOEAE-VWLOTQADSA-N 495.535 4.181 30 1 JIEF C=C(Br)CN1[C@H]2CC[C@@H]1C[C@@H](c1ccc(I)cc1)[C@@H]2C(=O)OC 195340591 DLPVJOABBWHGLU-QZWWFDLISA-N 490.179 4.309 30 1 JIEF CCCCCCCCC(=O)N1CCC(NC(=O)[C@@H]2Sc3ccccc3N(CC)C2=O)CC1 1772650983 RFUQLFBHFCHDRK-QHCPKHFHSA-N 459.656 4.372 30 1 JIEF CCc1nn2c(/C=N/N=C3NC(=O)[C@@H](CC)S3)c(-c3ccc(Br)cc3)nc2s1 1857551359 WBICMQUXJMCFRQ-PCQWDSEFSA-N 477.413 4.114 30 1 JIEF CN/C(=N/S(=O)(=O)c1ccc(F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559257 JCVQIVPQLBSAML-NRFANRHFSA-N 470.957 4.247 30 1 JIEF N#CC1(c2ccccc2)CCN(CCCCn2cnc3c(=O)nc(Nc4ccccc4)[nH]c32)CC1 13644953 DJSGKGHDUOHEJB-UHFFFAOYSA-N 467.577 4.201 30 1 JIEF Cc1ccccc1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O 95558953 PQBDCCOMAUHYMR-UHFFFAOYSA-N 477.568 4.313 30 1 JIEF COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Br)c2)cc1 95576273 IMQDACDHGPXXFU-UHFFFAOYSA-N 477.746 4.319 30 1 JIEF Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(C3=NO[S@@](=O)N3)cc2)sc2ccccc12 115233906 PIMALRARTQLJAF-PMERELPUSA-N 475.617 4.065 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2Cc3ccccc3C2)CC1 221012306 IOWMEPITBVLQKK-UHFFFAOYSA-N 458.541 4.432 30 1 JIEF CC(C)CNC(=O)[C@@H](C)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882365 WHASITNWQIUJIJ-QGZVFWFLSA-N 460.405 4.276 30 1 JIEF O=C(O)Cc1cc(OC(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891449 FHBSQSDNNDZUHP-UHFFFAOYSA-N 460.235 4.230 30 1 JIEF N#Cc1ccc([C@]2(c3ccccc3I)NCCc3c(C(=O)O)cccc32)cc1 963134226 DETNACCBIZNNKA-QHCPKHFHSA-N 480.305 4.299 30 1 JIEF COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCCC[C@@H]1CCO 1857632015 RYTIWORNXIMLRE-OAQYLSRUSA-N 461.566 4.259 30 1 JIEF CO[C@H](C=C(C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)CC(C)C 2356432781 MTDFUGPBWWWCPF-AWOUGDACSA-N 462.671 4.446 30 1 JIEF Cn1cncc1CN1C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 3917248 HLZAMOBHOGVCHD-RUZDIDTESA-N 497.624 4.114 30 1 JIEF CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3CC[C@@H]12 38149215 VUIMNZNCXDJOPA-DSCNLMGWSA-N 486.653 4.137 30 1 JIEF CNC(=N)Nc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(OC)c1O 85597091 IYWKANKIKYHSDH-RQMBKDMJSA-N 469.582 4.254 30 1 JIEF biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)N=C(C)/C(=C(/O)OCC)[C@@H]2c1ccccn1 169306047 XDAFKSZINLEXBS-OGDXSCKHSA-N 450.491 4.229 30 1 JIEF CCCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 253687462 AGFIFEHXVGJKHW-GKYXRNOTSA-N 462.558 4.160 30 1 JIEF O=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)c1)NO 299825036 VBTLSXIKKPTTID-ZVQQDINOSA-N 469.541 4.036 30 1 JIEF CO[C@H]1O[C@](C)([C@@H]2CC(C)=C(C)C(=O)O2)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]132 2356639818 FKDPGSFHKKGFDE-QEIXCBDYSA-N 482.617 4.275 30 1 JIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356695607 OBQXVTQWJVSZAL-ZAIPISFASA-N 474.638 4.146 30 1 JIEF CS(=O)(=O)c1ccc(C[C@H](/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1 13738920 CHLBTTBXUBBCDD-GLOZLRHISA-N 475.611 4.278 30 1 JIEF COc1ccc(OC)c(/N=C(\O)[C@H]2C[C@H]([C@@H](C)O)N[C@@]23C(O)=Nc2c(C)cc(Cl)cc23)c1 15972077 GCXJFLIZOGQBMB-MIBFCEHDSA-N 459.930 4.110 30 1 JIEF CCC/N=C/C1=Cc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 28228600 VREQTTLCKHDPGT-SHKFUQMTSA-N 467.518 4.240 30 1 JIEF COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23 31460007 CWGBIWRWBCYASK-MWCFLIJTSA-N 452.547 4.217 30 1 JIEF biogenic,in-vitro C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(C)=O)c2ccccc2)[C@@]3(C)C1(C)C 40646181 DKQBXVBTGNCOEB-VWZHKGPQSA-N 487.596 4.284 30 1 JIEF CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 95574135 DSCCMABYPVMNIK-UHFFFAOYSA-N 457.546 4.183 30 1 JIEF COc1ccc(-c2nnc(N/N=C/c3ccc(O)c(OC)c3)nc2-c2ccc(OC)cc2)cc1 96935219 KPAWKNWZXUNVFN-CVKSISIWSA-N 457.490 4.383 30 1 JIEF CCOC(=O)c1cccc(Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c1 587887442 NTVMSUPNZMLQBJ-UHFFFAOYSA-N 484.339 4.463 30 1 JIEF Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@@H]23)c2ccccc2[n+]1CC(=O)c1ccccc1 653783646 FIPLMSLWDVESII-XZWHSSHBSA-N 479.604 4.086 30 1 JIEF O=C1C(NCc2cccs2)=C(Cl)[C@@]2(NCCc3c(C(=O)O)cccc32)c2ccccc21 963130513 JHVIQBKMRSGOLJ-DEOSSOPVSA-N 450.947 4.272 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]1C#N)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963166189 CTTZSGVOTLPISD-SIFORAMQSA-N 473.879 4.076 30 1 JIEF C[C@H](NC(=O)CC#N)c1ccc(CN2CC(=O)c3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772638858 AXPJRRTXJCWNIJ-OXJNMPFZSA-N 453.489 4.010 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H]([C@H]4CCOC4)C(=O)[C@H]4O[C@]43[C@]12C 1772656481 CQTNVMUWPIUGFA-ZEAWOENTSA-N 472.622 4.129 30 1 JIEF COc1ccc(C(=O)O/N=C(/Cn2cc([N+](=O)[O-])nc2C)c2ccc(Br)cc2)cc1 1857761815 OKIBXFHLHGWYLZ-NKFKGCMQSA-N 473.283 4.132 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3C3=C[C@H](O)OC3=O)[C@]12C 2356607032 NIASTLFJLAWIRP-NZBWASHJSA-N 468.590 4.280 30 1 JIEF C=CCN1C=C([C@](O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)[C@@H]2C=CN(C)C(=O)[C@@H]21 2356688480 BEFMKOFKWNWBAH-QUURXOELSA-N 498.480 4.271 30 1 JIEF N#Cc1cc(F)cc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 198906274 DGUZTTAYVSTURB-SANMLTNESA-N 460.549 4.085 30 3 JIEF CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CCCCC)c3ccccc23)C(=O)O)cc1 35999041 PMDQNXBWBVMTMJ-XMMPIXPASA-N 482.602 4.208 30 1 JIEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](c4ccc(O)cc4O)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 84740637 JKEBLHMVLNPGLV-NVECFXRISA-N 470.562 4.135 30 1 JIEF C/C=C(/C)C(=O)OC[C@]1(C)[C@@H]2[C@H]3C(=O)C=C(C)[C@@H]2[C@@]3(C)[C@H](OC(=O)/C(C)=C\C)C[C@H]1OC(C)=O 238776910 SQAIKNSFKUIESW-MQEBASNGSA-N 472.578 4.113 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@H]4CC(=O)[C@]5(C)[C@H]3CC[C@@]21C 255263825 RWZUJIPMFKTTKN-BLMPNAGISA-N 454.607 4.072 30 1 JIEF CC1=C(C(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)[C@H](c2cccc(O)c2)NC(=S)N1 653727810 JDAARUREHNHQRW-GEJZUGHGSA-N 485.565 4.425 30 1 JIEF CCc1cc2c(cc1C1=CCN(C(=O)C3CNC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653765512 DRYQDXJJROOXLF-UHFFFAOYSA-N 478.596 4.307 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CC#N)c1cccc(OCC(F)F)c1 963152428 VCFGYACXWRFVIW-OPAMFIHVSA-N 479.505 4.191 30 1 JIEF CCC(=O)Oc1ccc(/C=C2\COC/C(=C\c3ccc(OC(=O)CC)c(OC)c3)C2=O)cc1OC 1772582014 IMAPQXRNSKLBDT-AYKLPDECSA-N 480.513 4.401 30 1 JIEF COc1cc(-c2cccc(C#N)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772586945 UJYCHTMCOOSZIC-UHFFFAOYSA-N 498.520 4.327 30 1 JIEF C=C(C)[C@@H]1CC=C(Cn2cc(COc3cccc([C@H]4NC(=O)NC(C)=C4C(=O)OCC)c3)nn2)CC1 1857648622 VPIHHJGBVPFNTB-CJFMBICVSA-N 491.592 4.351 30 1 JIEF N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](c2ncco2)[C@H]3c2ccccc2)cc1 1911576539 XPGVOEPDBFUFKH-VRFYTPIESA-N 471.900 4.012 30 1 JIEF COC1=C[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O)[C@@]5(C)CC[C@@H]43)C2)C1=O 2356457056 BKSQGHJUZLOGBO-ODVJJTIJSA-N 474.638 4.291 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 3978283 IYGKIJUHLXBVCF-WXERZLDGSA-N 484.589 4.353 30 3 JIEF in-vitro N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4055323 GFSLLQHXZHFMFR-AEFFLSMTSA-N 450.695 4.363 30 1 JIEF COc1ccc(CCC(=O)Nc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1 14956125 NSHOUQITYRGOCY-UHFFFAOYSA-N 480.912 4.234 30 1 JIEF CCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84687214 FTPXMIJDCNEVPN-NRFANRHFSA-N 450.620 4.371 30 1 JIEF OC[C@H]1[C@H](c2ccc(C#Cc3cccnc3)cc2)[C@@H]2CN(Cc3ccccc3F)CCCCN12 95875464 HFZCHPKOKHWKBO-YTCPBCGMSA-N 455.577 4.045 30 1 JIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 104072424 BMYIUTFGPMENEN-VLBGROSNSA-N 459.539 4.346 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(I)c1 587894830 CNIQZMLZSAKYGD-UHFFFAOYSA-N 462.089 4.448 30 1 JIEF CN(C(C)(C)C)S(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896612 RZINXLKJAULXLA-UHFFFAOYSA-N 467.418 4.123 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1OC 587919795 XADOFFRHATWBFV-UHFFFAOYSA-N 471.918 4.256 30 1 JIEF COc1ccc(/C=C/C(=O)c2ccc(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c2)c(OC)c1 1772654325 RXFXFYLGNLMHCO-MVKGWQAUSA-N 467.503 4.368 30 1 JIEF CC1(C)OB(c2ccc(C[C@H](C#N)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C 1857557041 MZAAOAJHKMDFEG-OAQYLSRUSA-N 459.204 4.135 30 1 JIEF CCCC=CC=CC[C@@H]1C[C@H](O)[C@H](O)[C@@H]2C(C)=C[C@@H]3C=C[C@@H]4O[C@@H]4[C@H]3C(C)=CC=C[C@H]2C(=O)N1 2356577417 DFRSAXDUKXRQOM-LLRTZGIGSA-N 465.634 4.164 30 1 JIEF CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@H]1C[C@@]2(O)C=C(Cl)C(=O)[C@@](Cl)(C2)[C@H]1O 2356754946 WDCSNVYLZCMUNB-WRVAKAQNSA-N 458.426 4.149 30 1 JIEF Cc1ccccc1Cn1c(=O)n(-c2ccc(C/C(O)=N/C[C@H]3CCCO3)cc2)c(=O)c2ccccc21 20153010 YBSCWTZPKFASAV-XMMPIXPASA-N 483.568 4.187 30 1 JIEF Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(C#N)c4)ccc2N(C)[C@H]3CO)cc1 95877343 KAJRUEWWVXCOFC-YGPDHOBYSA-N 473.598 4.096 30 1 JIEF CN1CCN(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 146458172 RURLEFVQRJFOOD-UHFFFAOYSA-N 470.577 4.068 30 1 JIEF C/C(=C/c1csc(C)n1)[C@@H]1C[C@H]2O[C@@H]2CCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 208952039 HESCAJZNRMSMJG-PSZGNGSPSA-N 493.666 4.087 30 1 JIEF Cc1c([C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cnc2c(C#N)cnn12 961752914 WMUKWHAMHMCOER-AREMUKBSSA-N 458.566 4.324 30 1 JIEF Cc1cccnc1[C@]1(c2cccc(C#N)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707706 QBZMJCYQYGXAMW-NFBKMPQASA-N 455.411 4.310 30 1 JIEF N#Cc1cc([C@@H]2CCc3ccccc3[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)ccc1[N+](=O)[O-] 962905141 YHEXSEWDLZPPCZ-KJOQGJGQSA-N 457.461 4.178 30 1 JIEF Cc1nc([N+](=O)[O-])cn1C/C(=N/OC(=O)c1cccnc1Cl)c1ccc(Br)cc1 1857758905 MVTGIKVPUBXXTK-HAHDFKILSA-N 478.690 4.172 30 1 JIEF FC(F)(F)c1cc(N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=NC[C@H]3CC3(F)F)[nH]2)ccn1 1857774699 JSIARFQDVBMCLB-SECBINFHSA-N 491.346 4.021 30 1 JIEF CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(I)cc2)c1)C(=O)O 40979174 JXBCOGWVDJQERG-KWJZBXMYSA-N 467.303 4.264 30 1 JIEF N#C[C@@H]1CCC[C@H](NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 96913728 VCUCHJVTPBKZRA-KDOFPFPSSA-N 462.369 4.062 30 1 JIEF Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4ccccc4oc3=O)cc2)n1 96921655 NNAVOYGWUZDUSF-WYMPLXKRSA-N 454.895 4.096 30 1 JIEF C=C([C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 137473408 HAOQPQZVDMAOKT-SBQKBANHSA-N 476.698 4.116 30 1 JIEF CCCCC(=O)O[C@]1(C(=O)OC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 253703088 NODYETYKCKBXLC-XTMNHKIDSA-N 476.585 4.248 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@@H](C(=O)OCCN1CCCC1)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21 653866751 QTIIFFMEFFLIAL-FAADNXDASA-N 495.616 4.139 30 1 JIEF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)ccc1OCC#N 962930634 WIMFHJCFSIUJFQ-DHLKQENFSA-N 460.486 4.174 30 1 JIEF C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(CCC4(O)CCCCC4)c3)(C1(C)C)[C@@]2(O)OC 2356357697 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ISUIWCANDDGALY-GOSISDBHSA-N 465.542 4.483 30 1 JIEF O=C(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95873744 WYEAORYGKBQIID-QMOZSOIISA-N 464.609 4.080 30 1 JIEF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@@H]21 95878424 PWKRGHYYYSSLSE-YMVVMYQSSA-N 459.571 4.072 30 1 JIEF CC1(C)CC=C(c2cc(C(C)(C)CNCCS(C)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103281324 YHNSOVKRVXWDLY-UHFFFAOYSA-N 497.665 4.039 30 1 JIEF COC(=O)C(=NNc1ccccc1OC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987859 SVNCGRFESAKBGN-UHFFFAOYSA-N 453.454 4.150 30 1 JIEF N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615850 ZINYNZFRRRVELS-SQHAQQRYSA-N 481.485 4.315 30 1 JIEF N#Cc1cn(CCCc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12 653884627 IOGONIRFPFHOLN-UHFFFAOYSA-N 450.590 4.300 30 1 JIEF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1C)OC 963194793 UJSDYUQAOIKWLC-FUFSCUOVSA-N 486.616 4.367 30 1 JIEF 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CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCC#N 4152806 VIDZKRQDRUGGSY-AZUAARDMSA-N 460.303 4.109 30 1 JIEF COc1cccc(N2Cc3ccccc3C[C@@H](NCc3cncn3Cc3ccc(C#N)cc3)C2=O)c1 13589497 JJNUKHXGSMGYPO-MUUNZHRXSA-N 477.568 4.059 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)n1 64527424 MYCUZCCPKYVWHO-UHFFFAOYSA-N 477.590 4.242 30 1 JIEF CC(C)C[C@@H](C(=O)NCC#N)c1nc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)cs1 82064270 LHLFQCGEULXDLD-FQEVSTJZSA-N 494.690 4.455 30 1 JIEF CO[C@@](c1ccc(F)cc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)C(F)(F)F 118144532 BMKKVAXKPSWHHO-JOCHJYFZSA-N 470.463 4.464 30 1 JIEF CCn1cc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc(N2CCOCC2)c1=O 225963539 UJDISZKLADRITJ-UHFFFAOYSA-N 485.588 4.129 30 1 JIEF CCOC(=O)c1nn(C(=O)c2ccc(COc3cc(C)ccc3Cl)o2)c(OCC)c1C#N 587875066 NXFATDAHDAWISN-UHFFFAOYSA-N 457.870 4.153 30 1 JIEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1O 587877468 MAXQEWMLSLVPGC-UHFFFAOYSA-N 455.135 4.375 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cc2c(Cl)ncnc2n1S(=O)(=O)c1ccccc1 587919394 NCMGRAHCWCGIIN-UHFFFAOYSA-N 458.326 4.384 30 1 JIEF COc1ccc(C#CC2CCCC2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772622305 YVQOAQAXIRPIRW-UHFFFAOYSA-N 489.553 4.330 30 1 JIEF CC(=O)OCC(=CC[C@@H]1[C@]2(CC[C@@H]3C(C)(C)CCC[C@@]13C)CO2)[C@H](COC(C)=O)OC(C)=O 2356562453 UOTXGLUIIGURHP-HQLPGYIISA-N 464.599 4.372 30 1 JIEF CC(C)(C)N/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br 28710462 NWHNWVGKAVYTJD-UHFFFAOYSA-N 472.317 4.140 30 1 JIEF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1 28868965 GJRMDYLDWDRDIG-UHFFFAOYSA-N 467.613 4.427 30 1 JIEF O=C1C=Cc2cc3c(c4ccc(O)c1c24)C1(Oc2cccc4cccc(c24)O1)[C@@H]1C(=O)C=C[C@@]31O 48998317 FILDGUAQQYKJCM-VSGBNLITSA-N 460.441 4.489 30 1 JIEF biogenic CC(=O)N1CC[C@H](OC(=O)Nc2ccc(C)c(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c2)C1 143525764 GJFZUKCWFSGCBP-QHCPKHFHSA-N 492.551 4.137 30 1 JIEF CS(=O)(=O)c1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C#N)ccc4C3)CC2)c1 254150386 ZZPOVHXVOVUVQC-FCJZXJKRSA-N 491.657 4.098 30 1 JIEF CC(C)(C)OC(=O)N1CC([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587343359 KGDIRHZMGHNLMO-SQJMNOBHSA-N 452.482 4.410 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncnc(C(F)(F)F)c1Br 587891716 MDJVHZJJXRYQTL-UHFFFAOYSA-N 467.072 4.275 30 1 JIEF COCCNC(=O)N1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772652044 YLFLZXBUDAJXCY-JOCHJYFZSA-N 480.471 4.452 30 1 JIEF CC1(C)C(=O)CC[C@@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)C2)[C@@]1(C)CC3=O 2356365869 TZYFJHPVBUIVIC-GOMGWXOMSA-N 454.607 4.393 30 1 JIEF CCCCCCCCCCCCN(c1nnc(S(N)(=O)=O)s1)S(=O)(=O)c1ccccc1 71295834 MHJMAZZDPDRRFV-UHFFFAOYSA-N 488.701 4.302 30 1 JIEF COc1ccc(/C=C/C(=O)[C@H]2C(=O)N[C@]34CCCC[C@@H]3[C@@H]2c2ccccc2O4)c(OC)c1OC 100289179 WQCRFCLGTXGPFY-LOUJPEFRSA-N 463.530 4.103 30 1 JIEF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4CCC(C#N)CC4)c3)oc2c1 169176831 LRGMCGOMHLWOMU-IBGZPJMESA-N 471.561 4.359 30 1 JIEF C[C@@]1(c2cc(NC(=O)N3CC=C(C#CC4CC4)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 223529146 BZKSFWQFKKJRJY-UGKGYDQZSA-N 464.463 4.284 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CCC3=C4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 255250624 OBDQWQCFPJHUIL-GWNFNWAFSA-N 452.591 4.348 30 1 JIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n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biogenic,in-vitro C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(/C(N)=N/O)cc2)O1 72170932 ZJOCHEQLLYJCHL-RUZDIDTESA-N 466.534 4.484 30 1 JIEF COCCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc(C#N)cc1 82158789 YDAXAHIPLQIJRF-UHFFFAOYSA-N 455.440 4.022 30 1 JIEF N#C[C@H]1CCC[C@@H](NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 96913725 VCUCHJVTPBKZRA-KBXCAEBGSA-N 462.369 4.062 30 1 JIEF CC[C@H](C1=C(O)[C@H]2CCCC[C@@H]2OC1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1 101620232 OQUNIFYWRKCRGN-UFYCRDLUSA-N 467.547 4.175 30 1 JIEF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C/C(=N\N(C)C)[C@@]5(O)C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 299814653 QYEUONPYGDZCIT-ACUHRQMDSA-N 488.713 4.436 30 1 JIEF CN1CCN(c2ccc([C@@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2)CC1 587338177 CSOIXQHTFQYRSK-IXCJQBJRSA-N 471.532 4.451 30 1 JIEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)s2)cc1 1857744460 JKYWOBIEIDYRJG-OAQYLSRUSA-N 489.597 4.266 30 1 JIEF C[C@@H]1CC2=C([C@@H]1O)[C@H](O)[C@]1(C)CC[C@@H]3[C@H]([C@H](OC(=O)C=Cc4ccccc4)[C@]1(C)C2=O)C3(C)C 2356443303 HKPWYRCJCZALNK-BVCNTZEFSA-N 464.602 4.331 30 1 JIEF CC(=O)O[C@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)C[C@@H](C)CC[C@@H]13)C2(C)C 263590855 VXROOKJCZCDMMS-FWALCCSXSA-N 462.583 4.169 30 3 JIEF C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(CCC4(O)CCCCC4)c3)(C1(C)C)[C@@]2(O)OC 85546302 UBYJQKRMSKPADY-IIFRUBFJSA-N 470.650 4.362 30 1 JIEF biogenic,in-vitro COc1cc(/C=C2\CC/C(=C\c3cc(CN(C)C)c(O)c(OC)c3)C2=O)cc(CN(C)C)c1O 96924022 XUVXCANHSXBIAD-LQGKIZFRSA-N 466.578 4.068 30 1 JIEF O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccn1 103290281 UYYIYNBXGLEYLK-WITHESGTSA-O 450.603 4.399 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118930264 BJCBNXAAGNGSEA-AYCYVMAPSA-N 452.591 4.158 30 1 JIEF COC(=O)NCC#Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1C 621485806 MDKSKPPBCDWKLV-UHFFFAOYSA-N 477.590 4.292 30 1 JIEF CN1CC(=O)OB([C@@H](C2CCCCC2)[C@H]2NCCc3cccc(-c4ccccc4)c32)OC(=O)C1 962662698 MACWKCYUHDQPEA-SVBPBHIXSA-N 460.383 4.011 30 1 JIEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1C(=O)NCC#N 1772573464 LNZDGJANKAAPRS-JOCHJYFZSA-N 493.445 4.061 30 1 JIEF C[C@H](COc1nccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)n1)N(C)C 40407755 TZAQWGAFQRPCOC-LGAXTHIBSA-N 469.549 4.049 30 1 JIEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(CCO)CC3)cn2)ccc2[nH]ccc12 49066405 LPIJVXOQOOJCRR-HWKANZROSA-N 493.615 4.162 30 1 JIEF COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CCC(F)(F)F)C[C@@H]23)cc1 95875690 QKINXIGIIZMJGG-GSLIJJQTSA-N 472.551 4.272 30 1 JIEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O 113172700 FMVSDDAARUVXBX-HXUWFJFHSA-N 477.464 4.114 30 1 JIEF CC(=O)CSc1nnc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1 587897018 PRWBREZNPHRIOJ-UHFFFAOYSA-N 474.369 4.435 30 1 JIEF C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccccn1 653794387 DJNKMGAGSHHRKZ-LTXFQSEHSA-N 464.961 4.161 30 1 JIEF CC(C)(C)OC(=O)N1CCC[C@H]([C@@]2(CC#N)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)C1 962667366 NNYIJZOBYXCOIN-RZDWPUGNSA-N 478.593 4.089 30 1 JIEF CCCCCCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 2356793055 GZNOHFIHBYFFAF-WQFLLUORSA-N 476.695 4.079 30 1 JIEF C#CCCCC(=CCl)CC[C@H](C)C=CCCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(N)=O)C(C)C 2356876509 ZLFSNAGNVUVFPM-ZRCGQRJVSA-N 466.066 4.138 30 1 JIEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@H](CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OC(C)=O 34074278 VFRMMXJTKVAFEN-LNDCGMCRSA-N 462.583 4.122 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2cc(F)ccc2F)CC1 222098315 JRGHRGYOVOPVML-UHFFFAOYSA-N 469.471 4.202 30 1 JIEF COc1cc(Cn2cnc3cc(C#CCCO)cnc32)ccc1OCc1ccc(C(F)F)nc1 473159111 HIVVRJXSFJMYEH-UHFFFAOYSA-N 464.472 4.134 30 1 JIEF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(C#N)c(F)c5)[nH]c4c3)cc2)CC1 587143453 SYXPUEKASJLWNM-UHFFFAOYSA-N 482.563 4.283 30 1 JIEF O=C(O)CCc1ncc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587883235 BSIUSDPSLMWLGF-UHFFFAOYSA-N 457.313 4.376 30 1 JIEF COc1ccc(N(Cc2nc(-c3ccccc3)no2)C(=O)CCCCCCC(=O)NO)cc1 1857559608 JRCMTFHANHBFRD-UHFFFAOYSA-N 452.511 4.124 30 1 JIEF CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1sccc1C)C4=O 1857767082 NOECEFNVHHIODY-CYWQWNIESA-N 450.468 4.205 30 1 JIEF COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OCC[C@@H]4CCC[C@H]3C[C@H](O)CC(=O)CC2 2356479573 VTXUBPWXJMWJJG-IPJJNNNSSA-N 476.569 4.491 30 1 JIEF COc1cc(C=CC(=O)CC(=O)CCCCCCC2CCNCC2)c(CC2=CN[C@H](N)C=C2)cc1O 2356807071 AJGAEDFEWZGPHX-LJAQVGFWSA-N 495.664 4.153 30 1 JIEF CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(F)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 28866482 GLAOGHMBIOVSDL-HNNXBMFYSA-N 477.249 4.028 30 1 JIEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)O 42851377 LVFHKUZOQUATIE-AJVWHGDVSA-N 486.649 4.338 30 1 JIEF in-vitro CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)[C@]1(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@@]321 102961528 DQBRDAXKEGJEBH-NSOVKSMOSA-N 453.494 4.286 30 1 JIEF Cc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1 114156692 YKMXANLEZLRNPH-ZDUSSCGKSA-N 463.485 4.233 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncnc1Oc1ccc2c(c1)OCO2 587879990 AOEYIEFUYGLJCO-UHFFFAOYSA-N 456.285 4.015 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(I)c1 587896076 ZZZLFFLBRMYIMC-UHFFFAOYSA-N 460.098 4.014 30 1 JIEF CCCCCCC[C@]1(c2c(O)cc(O)cc2CC(=O)OCC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963530096 ZUOHGRZUOOLIFS-KMRXNPHXSA-N 499.604 4.420 30 1 JIEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C(N)=O 1772587395 ONXOBCZMPMPASJ-HXUWFJFHSA-N 456.424 4.152 30 1 JIEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNCc1ccco1)C3 1772587983 HRZDEVDICTWWJI-JOCHJYFZSA-N 451.519 4.265 30 1 JIEF N#Cc1c(-n2cc(C3CC3)nn2)c2ccc(-n3cc(C4CC4)nn3)cc2n2c1nc1ccccc12 1857611951 IEENKMZECNSXEU-UHFFFAOYSA-N 457.501 4.429 30 1 JIEF COc1ccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)NO)cc2)cc1 588928 QFUASBJNVCIDLY-UHFFFAOYSA-N 477.538 4.487 30 1 JIEF OC[C@H]1[C@@H](c2ccc(C#Cc3cccnc3)cc2)[C@@H]2CN(Cc3ccccc3F)CCCCN12 95875460 HFZCHPKOKHWKBO-AWCRTANDSA-N 455.577 4.045 30 1 JIEF N#Cc1cccc(C[C@H]2c3cc(OCCNS(=O)(=O)CC4CC4)ccc3CC[C@H]2N2CCCC2)c1 168465684 YYLWXTOCTQISTQ-WUFINQPMSA-N 493.673 4.003 30 1 JIEF CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC=C3[C@@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C[C@H]1O 255211550 FYTOXOLSVUAFHW-WFVWRWHOSA-N 486.693 4.444 30 1 JIEF COc1ccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C#N)c1 587452380 MHBIYGZEWOQCRC-NIYFSFCBSA-N 458.539 4.399 30 1 JIEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587823047 OBCAVGVBRSFZFE-IEROGBPDSA-N 452.364 4.405 30 1 JIEF Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OCC(=O)O 587877539 OVHSUACAVDEJAH-UHFFFAOYSA-N 485.161 4.238 30 1 JIEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)nc(C)n2C 587888977 PAFLIMOHGJZIMJ-UHFFFAOYSA-N 458.345 4.076 30 1 JIEF CCn1c(C)nc2cc(C(=O)OC)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587889025 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C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nn(S(=O)(=O)CCCC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 26183336 BHQYNLBMZCZXAV-PHPHQAAUSA-N 458.668 4.183 30 1 JIEF N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3nc(N)ccc23)c1 43198485 YQELPLJAHMWKIX-UHFFFAOYSA-N 451.277 4.304 30 1 JIEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)cn2)cc1C#N 95582014 YHWYBZRCGHYHHZ-UHFFFAOYSA-N 484.900 4.134 30 1 JIEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@]4(O)C[C@@H]5CO[C@@H](C4)O5)n3)cc2n1 100014542 BSIXMMYGVHKSOF-VANUSSGQSA-N 455.470 4.063 30 1 JIEF CC(C)=CCC/C(C)=C/C[C@]12O[C@]1(CC=C(C)C)C(=O)C1=C(C2=O)C(=[N+]=[N-])C(=O)C(C)=C1O 100308585 RBOXXSVZLPNBIU-INBPWEBASA-N 450.535 4.467 30 1 JIEF in-vitro C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)Nc2ccc3c(/C=N/c4nccs4)n[nH]c3c2)cc1 653739148 HWSFFBHVVJBUIF-XIXVAHAYSA-N 472.534 4.274 30 1 JIEF N#Cc1ccc([C@@]2(c3ccccc3CN3CCCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962900667 JDWFZNINHFJWDV-XCZPVHLTSA-N 455.533 4.184 30 1 JIEF COc1cc2c(cc1OC)[C@@H]1N(CC2)C(C(=O)/C=C/c2ccc3c(c2)OCO3)=NN1c1ccccc1 1857747044 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DCYOPZMJKBYLCO-SWSMQDDOSA-N 474.682 4.325 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@H](O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 13783811 IYGKIJUHLXBVCF-LVDVNGTFSA-N 484.589 4.353 30 1 JIEF CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(O)C=C(Cl)C(=O)[C@@](Cl)(C2)[C@H]1O 29042099 WDCSNVYLZCMUNB-WFXSWVRYSA-N 458.426 4.149 30 1 JIEF COc1cccc(COC2=CC(=O)C[C@@H](C)[C@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)c1 73314092 JSYQVISFBXCAAF-OZAJXLCCSA-N 458.894 4.389 30 1 JIEF C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@](C)(CCC(=O)O)[C@H]1C[C@@H]3O[C@]1(C)CO 137481621 IABFUGDOHOVCEJ-MHSARYRJSA-N 476.610 4.220 30 1 JIEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)C1=O 587038398 HFWDBDHWSKCQPT-JTQLQIEISA-N 450.236 4.017 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccccc2)c(=O)c1Br 587890877 YFSNGCACZFLNRW-UHFFFAOYSA-N 491.172 4.012 30 1 JIEF O=C(C[C@]1(C(F)(F)C(F)(F)F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccco1 962961453 RYPCWLOGEHNFBK-HWPZZCPQSA-N 473.728 4.476 30 1 JIEF CCOC(=O)[C@]1(CC#N)CN(Cc2ccccc2)CC[C@]12N[C@H]1CC[C@H]1c1ccc(OC)cc12 962998840 WJEQYCATDDXSOK-OEAWUUHTSA-N 459.590 4.109 30 1 JIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCN(Cc4ccccc4)CC3)c(O)c1)O2 1772630601 HDWXJFJMPNMFOT-MBTHVWNTSA-N 486.568 4.343 30 1 JIEF CC(C)CNC(=O)c1cc2c(cc1F)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2 1772654904 IEWLNNDAOJPIEH-LJQANCHMSA-N 490.482 4.165 30 1 JIEF O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2cc(F)cc(F)c2F)no1)NO 1911574683 PWWNAXRNBFJTNG-KDOFPFPSSA-N 492.498 4.300 30 1 JIEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@]12O[C@@H]1C[C@@H](O)[C@@H](C)C2=O)OC 2356325615 YWLFVPLREWALDU-QRBWNZBVSA-N 470.050 4.435 30 1 JIEF CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(O)C[C@](O)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1O 2356360358 DQJMQSQDWCQFBD-MZYIUUBHSA-N 488.665 4.252 30 1 JIEF COc1ccc(C(=O)On2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 8829958 AZIQVQCACXYRFM-UHFFFAOYSA-N 451.276 4.104 30 3 JIEF aggregator C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23C[C@@H](c2c(F)cccc2F)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O 72176057 AIXGDQLWIPOZCD-XPRUDKCUSA-N 495.522 4.434 30 1 JIEF CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2cnc(CS)n2Nc2ccccc2)NC(=O)N1 103195087 LTCWXVNIOLMECM-HXUWFJFHSA-N 468.970 4.108 30 1 JIEF CC(=O)N(O)CCC[P@](=O)(O[C@@H](C)OC(=O)OC(C)(C)C)O[C@H](C)OC(=O)OC(C)(C)C 299814127 ALKUABCTJVZXGT-KWNMYAGJSA-N 485.467 4.436 30 1 JIEF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C#N)c(C#N)cc3[nH]2)C[C@@H](C)O1 586969258 UUMALSJOQGASPG-GASCZTMLSA-N 455.547 4.155 30 1 JIEF COc1ccc(/C=C\C(=O)O)cc1Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885496 LBSQMXAKTUDEMX-UITAMQMPSA-N 498.366 4.055 30 1 JIEF COCCSCCC(=O)N1C/C(=C\c2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1 653744921 BQTDCGZFKKMLPJ-LKNRODPVSA-N 481.614 4.352 30 1 JIEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CN(C(=O)OC(C)(C)C)C[C@H]1C#N 963903776 GTCHTTMOQJFFOE-LJKQEARRSA-N 485.581 4.217 30 1 JIEF COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 104005573 CDRZGXBRCRQWSZ-BJQPZEFESA-N 456.498 4.036 30 3 JIEF C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 141472863 VTDUEARNILUQDF-DLZNEFGZSA-N 490.940 4.101 30 1 JIEF C[C@@H]1C(=O)C2=C(C[C@H]3OC(=O)[C@@]24CC[C@@H](OC(=O)c2ccc(O)cc2)[C@H](C)[C@H]34)[C@H]1c1ccoc1 238774451 PEOXODGBZUAOSU-SAYPPOBOSA-N 462.498 4.171 30 1 JIEF COc1cc(/C=C2\C(=O)c3ccccc3[C@@]23NCCc2c(C(=O)O)cccc23)cc(OC)c1OC 963120308 GIKFCGGOVMIPTC-HKHAFEATSA-N 471.509 4.080 30 1 JIEF C[C@@H](Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(F)c1O)c1cnc(=N)[nH]c1 1857618364 SABDAURUMYTCEK-WFNNLQEBSA-N 489.326 4.361 30 1 JIEF C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3 1857759703 YVFKFLXFNDUAHQ-WWJBISNUSA-N 460.954 4.009 30 1 JIEF C=CC(C)(C)c1[nH]c2c(CC=C(C)CO)cc(CC=C(C)C)cc2c1C[C@H]1NC(=O)[C@@H](C)NC1=O 2356323739 MVKGYZYBPOAFAE-NTKDMRAZSA-N 477.649 4.167 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356535675 HBFRBCZKKTVLPR-MWZPRFCISA-N 454.607 4.381 30 1 JIEF C=CCOc1cccc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 2247312 IYZKJDOLAQHVSV-PKTZIBPZSA-N 456.454 4.450 30 1 JIEF COc1ccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccc5)CCCCN4[C@H]3CO)cc2)cc1 95875237 IXPSAFAXOGFLEK-PYPSMOBWSA-N 494.635 4.089 30 1 JIEF COC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224567641 JMPJLJZXWHGIRZ-QFIPXVFZSA-N 469.419 4.350 30 1 JIEF CC(C)=CCC/C(C)=C\CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 254010707 HLJKMMPNBJAFSQ-QFPXBJHDSA-N 494.632 4.005 30 1 JIEF C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)Nc2ccc3c(/C=N/c4nccs4)n[nH]c3c2)cc1 653739147 HWSFFBHVVJBUIF-CJCQAYSXSA-N 472.534 4.274 30 1 JIEF CS(C)(=O)=NC(=O)c1cncc(C#Cc2cccc(NC(=O)Nc3ccccc3F)c2)c1 1772587162 VCCYCPJAEFOQJP-UHFFFAOYSA-N 450.495 4.132 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(O)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O 2356646515 FPSUTNLGRMMQOR-HANGZKHDSA-N 486.649 4.483 30 1 JIEF CC(C)CCN([C@H](CCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 73160074 QGGLZVYZDFRHHX-XMMPIXPASA-N 454.592 4.383 30 1 JIEF CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5ccc(Br)c(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906648 WGFANULYSPLZKE-UQAXRIGDSA-N 460.299 4.249 30 1 JIEF COc1cc2ncc3c(c2cc1O[C@H](CN)c1cccs1)n(-c1ccc(C#N)cc1F)c(=O)n3C 113242030 NOQUBEUWUQWKJF-JOCHJYFZSA-N 489.532 4.037 30 1 JIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccc(I)c2[nH]1 587089127 KBRFTPMGQXAVAL-UHFFFAOYSA-N 488.072 4.250 30 1 JIEF CCOC(=O)c1nn(C(=O)c2ccc(COc3cccc(Cl)c3Cl)o2)c(OCC)c1C#N 587874928 KGMFUFVHKRVVLO-UHFFFAOYSA-N 478.288 4.497 30 1 JIEF COC(=O)c1c(Br)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877425 JXPAIECWVCQNQP-UHFFFAOYSA-N 455.135 4.253 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Cc1noc([C@H]2CCCN2)n1 587879107 JLIORDYRURFNGD-OAQYLSRUSA-N 469.372 4.102 30 1 JIEF CCCCNS(=O)(=O)c1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897366 ZJZKMFTZGNKYDO-UHFFFAOYSA-N 467.418 4.091 30 1 JIEF C[C@]1(c2ccc(N3CCN(CCO)CC3)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194966 UXAWPSOPUMFAGN-IHLOFXLRSA-N 466.629 4.187 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CC[C@H](O)[C@](C)(O)[C@@H]1C[C@H]3O)[C@H](C)C(=O)O 2356499105 RWTLLOHEXIZDCG-SCGHQNAMSA-N 488.665 4.274 30 1 JIEF CC(=O)O[C@@H]1C=C[C@H](C)C(=O)[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 2356716910 BKYYCQITLVBDMY-KOIOZLQMSA-N 491.628 4.043 30 1 JIEF COC(=O)C[C@@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@@H]1CC[C@]2(C)[C@H](c3ccoc3)C[C@H](O)[C@@]23O[C@]13C 2356726768 VJASMSZGDVKDJA-JXBDYXPYSA-N 472.578 4.149 30 1 JIEF C=C1CC[C@@H](C(C)(C)O)[C@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@@]3(C)CC[C@@]12O 96085427 VWNYEWUFLXJJJS-GDTDCKGHSA-N 486.605 4.498 30 1 JIEF in-vitro CC(C)=CCC/C(C)=C\C[C@]12O[C@]1(CC=C(C)C)C(=O)C1=C(C2=O)C(=[N+]=[N-])C(=O)C(C)=C1O 100308589 RBOXXSVZLPNBIU-ONQCPCEMSA-N 450.535 4.467 30 1 JIEF in-vitro C=C1C[C@H]2/C=C(/C)C[C@@H]([C@H](O)NC(=O)/C=C\C=C\C)OC(=O)/C=C\C=C(\C)CC(=O)/C=C\C[C@@H](C1)O2 169306815 NJZJMJVVSZTAGX-HOJJYPFVSA-N 495.616 4.327 30 1 JIEF Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3C#Cc3ccc(F)cn3)n(-c3ccccc3)c(=O)c12 219120889 DKPCFRKDMRMWDC-SFHVURJKSA-N 491.530 4.173 30 1 JIEF CCOC(=O)[C@]1(C#N)[C@@H](c2c(F)cccc2Cl)CN(C)[C@@]12C(=O)Nc1ccc(Cl)cc12 1772583320 GADUYJVZCCLEHP-GBSMKCJWSA-N 462.308 4.082 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3cccc4cccnc34)C(=O)C[C@@H]1C)C2=O 2356376200 NWVILHTXPVWCTF-NRRJATNASA-N 492.915 4.393 30 1 JIEF COC1=C[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@@H](C)O)[C@@]5(C)CC[C@@H]43)C2)C1=O 2356457057 BKSQGHJUZLOGBO-WPEDXRLBSA-N 474.638 4.291 30 1 JIEF N#Cc1c(NC(=O)CSC2=NN/C(=C3/C=CC=CC3=O)N2c2ccccc2)sc2c1CCCC2 104019455 BPVYKMQKKVJLLM-PTGBLXJZSA-N 487.610 4.458 30 3 JIEF COCCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 13492800 QFRXIKQLGYNTBV-UHFFFAOYSA-N 479.334 4.217 30 1 JIEF C=CC[C@@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 26497687 DXUCJEXJRJNYHI-SDHOMARFSA-N 490.581 4.343 30 1 JIEF CSc1ccc(Cc2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(F)cc2)cc1 28712448 GMSREFHRGZPLFC-BUVRLJJBSA-N 457.600 4.038 30 1 JIEF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(CC[C@@H]5[C@@](C)(CO)[C@@H](O)CC[C@@]54C)CC3=CC(=O)[C@@H]12 100735731 RNXYWTBSHDUEBG-HDURHAAYSA-N 488.709 4.262 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 167369802 IYGKIJUHLXBVCF-YWYRSSFWSA-N 484.589 4.353 30 1 JIEF CC(C)=CCC/C(C)=C\CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 195346312 HLJKMMPNBJAFSQ-GHCHOAMASA-N 494.632 4.005 30 1 JIEF C=C([C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)C 257431789 HAOQPQZVDMAOKT-YXSFNXSISA-N 476.698 4.116 30 1 JIEF endogenous,in-man O=CC(C=O)c1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1[N+](=O)[O-] 587262639 ZDAKQVZKZCLQHD-UHFFFAOYSA-N 467.073 4.145 30 1 JIEF C=CCO[C@H]1CCC2=C(O1)[C@@]13CO[C@@]4(OC(C)(C)O[C@@H]5[C@H]6CC[C@@H]1[C@]54C(=O)C6=C)[C@@H](O)[C@@H]3C(C)(C)C2 1772589862 WLNPPWGQHMJGMO-WXBSYTHVSA-N 498.616 4.016 30 1 JIEF O=C1C(O)=C([C@@H](c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772614838 UAFZAVWEIFLCLM-LJQANCHMSA-N 469.405 4.430 30 1 JIEF COc1ccc(C(C#CCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2nccs2)cc1 1857751791 DLOAVGKWZGUJLW-FQEVSTJZSA-N 476.598 4.295 30 1 JIEF CC1=C(C)[C@@H](O)[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@H]5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356699855 LLPCLUINZWXSIT-RYQJLPFRSA-N 454.607 4.236 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356733854 BGGUBFNGVWSMLV-ZLQWOROUSA-N 451.611 4.394 30 1 JIEF CN/C(=N/S(=O)(=O)c1ccc(C)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559260 GIBUMTYNNVDCKL-JOCHJYFZSA-N 466.994 4.416 30 1 JIEF C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCNCC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 29050999 SFYIAMCXYRXIHH-MLOZCSCMSA-N 477.711 4.378 30 1 JIEF in-vitro Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(C#Cc4ccc(F)cc4)ccc2N[C@H]3CO)cc1 95878680 ZFXNPHKQAQZOJC-YGPDHOBYSA-N 476.573 4.072 30 1 JIEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1 195469458 ZCSUYCHKAQUGEK-WVLPICJPSA-N 476.625 4.362 30 1 JIEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CC(F)(F)C3)c(C#N)c2c1 587619527 JJNWCJBMCFHOTF-UHFFFAOYSA-N 462.434 4.270 30 1 JIEF COC(=O)c1ccc(Br)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875448 UASRDTOTUYVKRI-UHFFFAOYSA-N 469.162 4.447 30 1 JIEF CC(=O)c1ccc2c(c1)[C@@](C)(c1ccc([N+](=O)[O-])c(C#N)c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630880 QKDWDANFAGQQIX-SQJMNOBHSA-N 479.489 4.179 30 1 JIEF Cc1cc([C@@]2(C3CC3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccc1B1OC(C)(C)C(C)(C)O1 963227056 MDDMLBKTTZKXSC-VAVYLYDRSA-N 484.405 4.095 30 1 JIEF FC1(F)CCC(N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)CC1 1857771801 TZKFRDJJAGMBLQ-LBPRGKRZSA-N 478.416 4.386 30 1 JIEF CCc1[nH]c(C)cc(=NCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1O 2356443960 FOBHGICENKVURL-QZPZFHLCSA-N 480.649 4.324 30 1 JIEF C=CC(C)(C)c1[nH]c2ccc(C[C@H]3OC(C)(C)OC3(C)C)cc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356521852 OCPAKGPFBHKSHC-QVKFZJNVSA-N 465.594 4.080 30 1 JIEF CC(=O)N[C@@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)c1ccc(Br)cc1 586985597 PSVNRLNRTNZVBW-HNNXBMFYSA-N 462.145 4.379 30 1 JIEF COc1ccc2c(c1)[C@@](c1cc(C#N)c(=O)n(-c3nccs3)c1)(c1ccccc1O)N(C(C)C)CC2 962085741 AROJMFFDBOAORQ-MUUNZHRXSA-N 498.608 4.438 30 1 JIEF CC(=O)OCC[C@@H]1SC(=N/N=C/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)NC1=O 1857621055 YNGVWZBCRBBKSU-OGBFJMLUSA-N 499.390 4.472 30 1 JIEF CCO[P@@](=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO 58648794 QSFJZGINKPYVRC-UDNBHOFDSA-N 452.447 4.266 30 1 JIEF COC(=O)CCC#Cc1ccc(C(=O)Oc2ccc(C3(C(F)(F)F)N=N3)cc2[N+](=O)[O-])cc1 66066051 XCBVGMDMZTWMJP-UHFFFAOYSA-N 461.352 4.300 30 1 JIEF O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1Br)c1ccccc1 95577946 NCJPPBVMONGIEH-FQEVSTJZSA-N 466.335 4.314 30 1 JIEF Cc1cc(C)c(-c2nnc(CC3COC3)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150241780 QPQPJGOHTFBSLW-UHFFFAOYSA-N 455.562 4.169 30 1 JIEF C=C[C@@H]1C[N+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 169356129 NJYUQOQFCZDBOX-YWRUNAFVSA-N 488.564 4.479 30 1 JIEF CN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O 224564156 MGDDWHPRKDPLAX-OAQYLSRUSA-N 471.485 4.129 30 1 JIEF CCOC(=O)C(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336220 MMXDEQAYPODBLG-IGKIAQTJSA-N 473.456 4.180 30 1 JIEF C=CCNS(=O)(=O)c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587371009 ZMHZKWYJNKGSBS-ILBGXUMGSA-N 467.518 4.270 30 1 JIEF Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896956 OKLUAFROFUJLRK-UHFFFAOYSA-N 479.429 4.187 30 1 JIEF Cc1nn(-c2ccccc2)c(N=CN(C)C)c1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962667458 NYKAEDPXZWKCRW-RBJSKKJNSA-N 482.588 4.138 30 1 JIEF N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5cnc6ccccc6c5)cc4c32)CC1 1772574084 BHGGTFMFYHMOGS-UHFFFAOYSA-N 464.504 4.459 30 1 JIEF Cc1nc(-c2ccc(C#N)cc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1ccnc1)c1ccc(F)cc1F 29489933 ZFDBQWBMZKXSJD-PUAOIOHZSA-N 493.539 4.171 30 1 JIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CCCO)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@H]12 82051619 JLMUUZKBHLQEIY-OHMUQWHNSA-N 457.611 4.202 30 1 JIEF COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@@H](CO)N3)cc1 95878615 GERSETOIRBFUAZ-XSBVVTFOSA-N 456.517 4.224 30 1 JIEF CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)C3=C([C@H](O)C[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 96086193 HJCQEFXCUBGQOE-RWPYJWJNSA-N 488.709 4.262 30 1 JIEF in-vitro N#Cc1ccc(NC(=O)[C@@](O)(CS(=O)(=O)c2ccc(F)cc2)c2ccccc2)cc1C(F)(F)F 140073493 ZDBICNYSHABNHN-JOCHJYFZSA-N 492.450 4.016 30 1 JIEF C=CCN(C)[C@H]1CCN(CC)c2c(C[S@@](=O)c3nc4cc(F)c(OC)cc4[nH]3)cccc21 169731579 PZPMULSVOPOARB-GFJKYASSSA-N 456.587 4.407 30 1 JIEF investigational CN(c1ccc(N=[N+]=[N-])cc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 253930865 ZGKLZGMAGDHXEN-GIBBRDMCSA-N 473.577 4.403 30 1 JIEF COc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(I)c1 587179215 RXOKTAMHRDAZPI-UHFFFAOYSA-N 454.065 4.477 30 1 JIEF C[C@@H](C(=O)O)n1nc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C1CC1 587891993 VENSVJOBMAPRSP-NSHDSACASA-N 488.293 4.442 30 1 JIEF Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897205 USFJLOWVPWJHFI-UHFFFAOYSA-N 467.418 4.089 30 1 JIEF C=C1CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@H]6[C@](C)(C[C@@H](O)[C@@H](O)[C@@]6(C)CO)[C@@H]5C=C[C@@]4(OC2=O)[C@@H]3[C@@H]1C 2356404221 HLWDMMIQURLSMY-CDKXPOGLSA-N 484.677 4.404 30 1 JIEF C=C1C[C@H]2O[C@H]3[C@H]4[C@@H]2[C@@](C)(O)CC[C@@H]4[C@H](C)CO[C@@]3(C)[C@](O)(C(=O)CCCCCCC)CC1=O 2356524823 DBVKEWKHOJATJI-FXNCDDGGSA-N 476.654 4.152 30 1 JIEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 4991250 DZSFTVFZQVZQIU-ZRONUGQKSA-N 454.607 4.142 30 1 JIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1 13525716 NTKXMIPSJBNQQD-AREMUKBSSA-N 462.638 4.016 30 1 JIEF O=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@]1(CS)CCc2ccccc2C1 26171596 GXMWVVKYMVCKFI-LSYYVWMOSA-N 475.610 4.268 30 1 JIEF CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccc(N)cc3)C2)cc1 28953797 VYPZJTQBLOZFDO-SANMLTNESA-N 452.620 4.479 30 1 JIEF Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2cc(Br)cc(Br)c2O)c(O)c1 49069955 MJWZGZVGZZAVJN-CPOBKIPGSA-N 470.161 4.169 30 1 JIEF COc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(/C=N/N3CCN(C)CC3)c3ccccc32)cc1 96921204 HMNIVVCVUKNRLP-VFCFBJKWSA-N 488.613 4.135 30 1 JIEF C=C1C[C@@H]2O[C@@H]3[C@H]4[C@H](CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OC(C)=O 195373553 VFRMMXJTKVAFEN-RRAZUIQHSA-N 462.583 4.122 30 1 JIEF CCOC(=O)c1cc(C)nn1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881772 AVIAXOMHVGHTPL-UHFFFAOYSA-N 470.356 4.375 30 1 JIEF COc1ccc(Cl)cc1C#Cc1ccnc2c1cc(C=O)n2S(=O)(=O)c1ccccc1 587919681 TXOACDLMEYTAJT-UHFFFAOYSA-N 450.903 4.148 30 1 JIEF CCOc1cn([C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N 1772576123 MHLRUCJOXJQBOK-AWEZNQCLSA-N 465.893 4.337 30 1 JIEF COc1ccc(C(=O)C[n+]2ccn([C@@H](c3ccccc3)c3cc4ccccc4oc3=O)c2)cc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c2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N\O)cc2)=C(c2ccc([N+](=O)[O-])cc2)O1 72170823 LCFGRZRZBNWEAX-VWLOTQADSA-N 493.541 4.254 30 1 JIEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccccc2Cl)cn(Cc2ccc(F)cc2F)c1=O 102988047 WCRQMSWBHGZMBD-FBHDLOMBSA-N 459.832 4.128 30 1 JIEF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(C#N)CC5)cc4c3)n2)c1 222326657 LFOVSQXKOSVNCI-UHFFFAOYSA-N 460.929 4.131 30 1 JIEF O=C(O)Cc1csc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n1 587897685 PGUIVNJSKHVAGO-UHFFFAOYSA-N 459.354 4.454 30 1 JIEF O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc3ncn(C4CCCC4)c3n2)cc1)NO 1772619742 ZICRFBBNRRXUCE-UHFFFAOYSA-N 465.558 4.470 30 1 JIEF Cc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(=O)n(C)c1C 1857555862 JNKURFBMRFPJJU-UHFFFAOYSA-N 492.526 4.452 30 1 JIEF O=C(NO)c1ccc(CN=c2cc3c([nH]c4ccccc43)c(-c3cccc([N+](=O)[O-])c3)[nH]2)cc1 1857765097 TUOSBQHKCOMINE-UHFFFAOYSA-N 453.458 4.444 30 1 JIEF CC=C(C)C(=O)O[C@@H]1[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)C(=O)CC[C@]3(C)O[C@H]3[C@@H]12 2356660420 GCVVCMZQTGIKSX-DDVZXEBUSA-N 474.594 4.274 30 1 JIEF CC(=O)OC/C=C(\COC(C)=O)[C@@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]21CO1)OC(C)=O 36445916 RWPGHNGOXXPBCL-SSDRUQITSA-N 464.599 4.372 30 1 JIEF Cc1nn(-c2ccc(/N=C/c3ccc(Br)cc3)cc2F)c(=O)n1CCCn1ccnc1 103195251 QAWBELSLOOLHNG-VULFUBBASA-N 483.345 4.281 30 1 JIEF CC(=O)OC[C@H]1O[C@@H](CCO/N=C/[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O 169357145 PWCATWAWHLLHOU-USPGMXGBSA-N 475.582 4.075 30 1 JIEF O=C1C=C(/C=C/c2ccc(O)cc2)[C@H]2C(=O)[C@@H]1[C@@H](c1ccc(O)cc1)[C@@H]2c1cc(O)cc(O)c1 238757737 SVSWTEAHRCVGAR-JIGRFQDASA-N 454.478 4.414 30 1 JIEF biogenic,in-vitro CCN(CCn1cc(-c2ccc(F)c(C)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1)C(C)C 1772635999 AKLMWTZNFKEMQK-UHFFFAOYSA-N 490.631 4.356 30 1 JIEF CO[C@]1(C)O[C@H]([C@]2(C)C=CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]423)C[C@@]12C=CC(=O)OC2(C)C 2356652517 GMUYAZKZVHUNHU-OTFYUKEVSA-N 484.545 4.017 30 1 JIEF CC=CC=CC(=O)C1=C(O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@@H](C(=O)c1cc(C)c(O)c(C)c1O)[C@@H]2C=CC 2356728933 YGJCQDLKEYGFFV-GGBHZMKESA-N 480.557 4.189 30 1 JIEF O=S(=O)(c1cccs1)N1CCC[C@H](/C(O)=N/CCN2CCC(Cc3ccccc3)CC2)C1 20760247 ZAWWLXZYVALXQP-QFIPXVFZSA-N 475.680 4.060 30 3 JIEF C#CC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1 13474316 OHUYGBZNHVTIOY-UHFFFAOYSA-O 482.583 4.243 30 1 JIEF COc1cc2c(cc1OC)[C@H](C(=O)Nc1cccc(C#N)c1)[C@H]1c3ccccc3CCN1C2=O 20105044 MHPGHIJTCDSJRG-LOSJGSFVSA-N 453.498 4.051 30 1 JIEF COc1ccc([C@@H]2C[C@@]3(ON2c2ccccc2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1 72178248 MKXGBOVOWYQWMT-KJYVBAEXSA-N 489.568 4.165 30 1 JIEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@H]3c3ccccc3OCC#N)cc2)no1 96176861 OVKWBLIXMMEWSS-HSZRJFAPSA-N 472.501 4.463 30 1 JIEF CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)[C@@]1(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@@]321 102961524 DQBRDAXKEGJEBH-IZLXSDGUSA-N 453.494 4.286 30 1 JIEF CC1(C)CCN1[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1 222978989 NKKYNIFYDNQNQY-BJZITVGISA-N 460.504 4.462 30 1 JIEF 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4.184 30 1 JIEF CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O 72177970 DTEYYPBVTTXAMS-AGHAYFKASA-N 460.611 4.388 30 1 JIEF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@H](CN5CCN(c6cccc(C(F)(F)F)c6)CC5)[C@H]4C[C@]13O2 82051679 VAHQZWVSRMRMDP-VNHUITGYSA-N 478.555 4.497 30 1 JIEF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 82214158 CDYRSBSLFSVROT-OMIZDKLOSA-N 475.589 4.048 30 1 JIEF Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)F)nc4)c3C2)c(C#N)c1 148741637 LBYHKHGKXHAAOR-LJQANCHMSA-N 450.493 4.088 30 1 JIEF C#CCCCCCNC(=O)c1coc([C@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169365470 ZLSQZUKYIFZOES-LVVCFHABSA-N 464.562 4.119 30 1 JIEF Cn1cc([C@]2(Cc3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1/C=C/C(=O)NO 587578937 SNTRMNPIGLKCGP-NYXWNMTLSA-N 496.519 4.349 30 1 JIEF N=c1c(Br)c[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587889700 UMBJKGRVBVEQKO-UHFFFAOYSA-N 491.998 4.036 30 1 JIEF 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30 1 JIEF CC(C)C(=O)O[C@@H](C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883836 AKEOYBKGTZWQMZ-OAQYLSRUSA-N 462.329 4.029 30 1 JIEF CC(C)(C)c1c(C(=O)O)cnn1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887335 KOSIELPCNGYKDV-UHFFFAOYSA-N 485.371 4.280 30 1 JIEF C[C@](O)(COc1ccc(C#N)cc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 1857582941 WHRQNLJHQFDZHA-KRWDZBQOSA-N 477.317 4.273 30 1 JIEF CC1=C[C@@H]2[C@H](C)[C@](C)(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H](C)[C@]2(O)[C@H]2C=C(C)C(=O)[C@@H]2C1 2356352475 UVKZHZKEOFWNKN-YKIYXJSCSA-N 460.611 4.257 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C 3978284 IYGKIJUHLXBVCF-IZNGVEBBSA-N 484.589 4.353 30 3 JIEF in-vitro C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC1CCCC1 257406753 DLVOSEUFIRPIRM-IFHGCSPSSA-N 486.649 4.303 30 3 JIEF C=CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F 13450776 SXUYEZYCRHATMZ-GBXCKJPGSA-N 490.522 4.436 30 1 JIEF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1 29126934 BIHCGCDTIHEHQJ-XRYMDJRCSA-N 465.509 4.220 30 1 JIEF CC(=O)N(O)CCCP(=O)(O[C@@H](C)OC(=O)OC(C)(C)C)O[C@H](C)OC(=O)OC(C)(C)C 73141986 ALKUABCTJVZXGT-MFGZKKSOSA-N 485.467 4.436 30 1 JIEF COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@H]34)cc2)cc1 95875232 IXPSAFAXOGFLEK-FUWNPBJGSA-N 494.635 4.089 30 1 JIEF Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@H]21 95877616 XZQJCCSHERLIFJ-NZJKTDFXSA-N 459.571 4.072 30 1 JIEF CC[C@H](C)CCCCCCC(=O)/C=C(\O)C1=C2C=C3C[C@H](CO)OC=C3C(=O)[C@]2(C)OC1=O 102157915 IMUFLFQHFRXGIF-GHZGQADSSA-N 458.551 4.170 30 1 JIEF COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@@H]3CCC[C@@H]2C3=N/N=C2/NC(=O)CS2)cc1 169296195 KDHXCRQGJVRWCD-JFJDKTSWSA-N 464.591 4.081 30 1 JIEF CC(=O)N(O)CCC[P@](=O)(O[C@@H](C)OC(=O)c1ccccc1)O[C@H](C)OC(=O)c1ccccc1 254129470 QABWYNBQKMQFTH-YJIBHYSJSA-N 493.449 4.247 30 1 JIEF Cc1cc(NC[C@@H](N)c2ccccc2F)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 1772608888 PPTSFBFIXQUDMH-WOJBJXKFSA-N 464.936 4.404 30 1 JIEF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3cccc(C#N)c3)nn1)CC2 1772611044 OFWJSOYRAOPWOE-DYESRHJHSA-N 472.545 4.166 30 1 JIEF C=C1[C@H]([C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccco3)OC(=O)[C@H]3O[C@@]132 2356456983 YVVFWLGQYMTNKT-RJPXGVQXSA-N 472.578 4.354 30 1 JIEF CCCCCCCCC[C@@H]1NC(=N)N[C@@]2(CCCO2)[C@H]1C(=O)OCCCCCCCCNC(=N)N 2356864415 VULOMVZASJJUTE-VVZHRXSXSA-N 494.725 4.113 30 1 JIEF CC[C@@H](C)[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 26158985 OGXZPPQKOPSYNJ-YFXJRYMSSA-N 482.646 4.239 30 1 JIEF O=C1/C(=C/c2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 36269747 LDINXOXSKGHJMD-VYIHTGLHSA-N 479.576 4.372 30 1 JIEF C=CCNC(=O)c1cccc(Oc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1 40393724 NJHRXXLRBBTYOV-UHFFFAOYSA-N 460.446 4.265 30 1 JIEF N#CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82210088 LEWLITWECPEHQO-SXOMAYOGSA-N 473.617 4.492 30 1 JIEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95868979 RTZAPEGKSFEYSN-NDIVSWGXSA-N 497.639 4.028 30 1 JIEF C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@@]4(C[C@]5(C)C(=O)C[C@]46[C@@H](C)C[C@H]4OC(=O)C(=C)[C@H]4C[C@@H]56)[C@@H]3C[C@@H]12 255218791 HUVHNXQZPKWJNF-RZAXOGBGSA-N 490.596 4.139 30 1 JIEF CC(=O)c1ccc2c(c1)[C@@H]([C@@H](C=O)c1nc3ccccc3[nH]1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628017 MCTIFAXQYGCKDQ-COPCDDAFSA-N 477.517 4.036 30 1 JIEF N#CCCn1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(-c2ccccc2)n1 962699474 ONVVYHFPZPOBFX-CTNGQTDRSA-N 458.415 4.310 30 1 JIEF CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)CC[C@@H]4C[C@@H]3[C@H]2C[C@H]1C 17654567 CZBTXCKFBGYGBV-BCKBVVFBSA-N 480.649 4.239 30 1 JIEF CCCC[C@H](Nc1nc(-c2ccc(C#N)cc2)cs1)C(=O)NC1CCN(C(=O)OCC)CC1 82194657 WYOIDDASEGEBSY-FQEVSTJZSA-N 469.611 4.390 30 1 JIEF COc1cc(C#N)cc(OC)c1-c1csc2c(N(CC3CC3)CC3[C@H]4COC[C@H]34)c(OC)nn12 100626698 YSMVYFPFWQMRFZ-QZTJIDSGSA-N 480.590 4.069 30 1 JIEF C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1 219076813 LKOSFELITKVRCF-INIZCTEOSA-N 495.493 4.004 30 1 JIEF COCCOc1ccc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878968 ZUGDASHFPMWFTN-UHFFFAOYSA-N 471.178 4.492 30 1 JIEF COc1ccc(CNC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 587887269 IKUWZKMHRBCTNN-UHFFFAOYSA-N 482.367 4.037 30 1 JIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1cccc(F)c1 621441612 CAELZMQXWUUHNO-SXCWCXJFSA-N 459.514 4.247 30 1 JIEF N#Cc1cncc(-c2cc(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)c1 1772619779 CBNVBCITCGQQNG-GOSISDBHSA-N 485.491 4.450 30 1 JIEF C=C(C)[C@@H]1O[C@]23O[C@@H]1C[C@@H](C)[C@H]2[C@@]1(C)[C@H](O)C[C@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 2356867312 WQGXQZCLJNUOBP-DABTWYEHSA-N 486.693 4.434 30 1 JIEF CCN1CCN(CCC/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)CC1 20154150 ZKTPNTHYMTWFGA-SVBPBHIXSA-N 487.648 4.073 30 1 JIEF COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Br)cc1 40408826 UWOKTBSWRFWHHD-UHFFFAOYSA-N 480.366 4.313 30 1 JIEF in-vitro CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(C(C)=O)cc1 40566783 IMKQISNVNXIKPN-FQEVSTJZSA-N 462.531 4.029 30 1 JIEF N#CCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 82192679 PHVQZEHYZKTDDE-AOYPEHQESA-N 483.568 4.095 30 1 JIEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2ncc(C#CCc3ccccc3)cc2C1=O 95699279 ZTZDBOKQLTWFOA-IWHLBADBSA-N 489.660 4.018 30 1 JIEF COc1ccccc1C#Cc1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)c1ccc(F)cc1)[C@H](CO)N2 95877709 VRGSZUZZWQHOGJ-BUALBWRZSA-N 456.517 4.224 30 1 JIEF N#Cc1cccc2nc(-c3cc(I)ccc3I)[nH]c12 587179319 VEOXCSNNFOSFCT-UHFFFAOYSA-N 471.039 4.311 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OCc3ccccc3)C[C@H]2C#N)N1 587759637 HHSWIBWXOXGCFI-OMXJDXKCSA-N 472.358 4.500 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[C@H](c1ccccc1)NCC(=O)N2 587884852 SPVTWKFXVHGPCI-SANMLTNESA-N 478.379 4.335 30 1 JIEF N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(I)c1 587894898 GVZAYGNIYSDHQU-UHFFFAOYSA-N 483.136 4.374 30 1 JIEF COc1cc(/C=C2\CN(C(=O)OC(C)(C)C)C/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O 1857555461 DOLKJSCSJOIWCF-XOBNHNQQSA-N 467.518 4.402 30 1 JIEF C=C1[C@H]2C[C@]3([C@@H]1OC(=O)/C=C/c1ccccc1)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3CC2=O 1857584800 LIVRATWZGPCIOA-SRASCZAASA-N 487.640 4.264 30 1 JIEF COc1ccc(-c2nc(S[C@@H](C(N)=O)c3nc(-c4ccccc4)cs3)nc(O)c2C#N)cc1 1857753071 ZLSZXTPJCVUXIG-IBGZPJMESA-N 475.555 4.172 30 1 JIEF FC1(F)CCC(N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)CC1 1857771800 TZKFRDJJAGMBLQ-GFCCVEGCSA-N 478.416 4.386 30 1 JIEF C[C@H](CO)/N=C(\N)c1c(Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)s[nH]c1=O 34802662 UPDYDHWQTGQYMR-SNVBAGLBSA-N 453.351 4.365 30 1 JIEF N#CCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82210383 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CO/N=C1/C2=C(CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C2)SC[C@H]1C 100104626 NSTYZQOTOWSVCW-IGPBIAONSA-N 457.527 4.023 30 1 JIEF CC(C)OC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]21 118934049 HTTPZAAVOWQBER-LIYBXCOMSA-N 452.591 4.484 30 1 JIEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 621441629 IRBZDMBIRGDVGD-YPZMREEHSA-N 456.495 4.390 30 1 JIEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CC#N)c1cccc(OC(F)F)c1 963141830 KXDXWFVKIFKKCL-BTYIYWSLSA-N 465.478 4.148 30 1 JIEF CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccccc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O 1911585463 PIQWAOJCAOZWKO-YQASLYCHSA-N 494.584 4.341 30 1 JIEF C=C(CCC(=O)OC)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356460548 ZSPWZRQMOUBMNW-PYGUQFFJSA-N 468.590 4.351 30 1 JIEF CCOC(=O)CCC(F)(C(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)/C=C/c1ccc(O)c(OC)c1 38211602 CBPIQHAHVVIQRD-MKICQXMISA-N 486.492 4.031 30 1 JIEF Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCOCC3)ccnc21 49087564 JHIBRDAQHNVQKG-QRVIBDJDSA-N 496.527 4.065 30 1 JIEF CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)cc2cc(C(=O)O)c(=O)oc12 96924060 CHTONXOVCRDALW-CEOUIICOSA-N 450.443 4.364 30 1 JIEF CC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 103186747 KOIQIULJJOGYOZ-AKRRJCTQSA-N 451.939 4.089 30 1 JIEF O=C1C[C@H]([C@](O)(C(F)(F)F)C(F)(F)Cl)CC[C@@H]1[C@](O)(C(F)(F)F)C(F)(F)Cl 254073862 AGMRKTJBFHLLHW-IXROVEORSA-N 463.095 4.222 30 1 JIEF N#CCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1 473114061 ILUPSHMSCWEPQR-XMMPIXPASA-N 468.479 4.270 30 1 JIEF CC1(C)C(=O)NC2=C1C(=O)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc12 587347691 MGSMKLBAQABYSW-PIKZIKFNSA-N 469.468 4.236 30 1 JIEF CON[C@@H](c1ccccc1)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888701 PNCABERQGOGNTL-DEOSSOPVSA-N 454.357 4.339 30 1 JIEF C=C1OC(=O)C2=C1O[C@H]1[C@@H](C)[C@@](C)(C2=O)[C@@H]2CCCC[C@@]2(O)[C@@H]1OC(=O)c1ccc2ccccc2c1 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CC(=O)O[C@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)C[C@@H](C)CC[C@@H]13)C2(C)C 263590856 VXROOKJCZCDMMS-HYKCZIHUSA-N 462.583 4.169 30 3 JIEF COc1cc(Cn2c(CCc3ccccc3)nc3cc(/C=C/C(=O)NO)ccc32)cc(OC)c1OC 13981301 QXYMMOVSPDCPIX-SDNWHVSQSA-N 487.556 4.414 30 1 JIEF Cn1cncc1[C@@H](OCc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1)c1ccc(C#N)cc1 28385658 HTFGYEUMDFBWTG-VWLOTQADSA-N 455.905 4.274 30 1 JIEF Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12 66102455 UWUZCUDLAKVJFL-UHFFFAOYSA-N 475.549 4.166 30 1 JIEF CCCN(CCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cccc4O[C@]123 95591077 AMGYCBYZALRBOK-JDKZARCISA-N 465.590 4.325 30 1 JIEF CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCCO 96176675 NQWYDDZEXHQJAG-DEOSSOPVSA-N 462.502 4.228 30 1 JIEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@H]3c3ccccc3OCC#N)cc2)no1 96176859 QFMCUUHZPFPVTN-OAQYLSRUSA-N 458.474 4.073 30 1 JIEF 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455.522 4.015 30 1 JIEF CCc1nccc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 205581305 CRPQJFYHMVLHPI-UHFFFAOYSA-N 497.618 4.454 30 1 JIEF N#Cc1nc(Cl)cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587107572 LJNBASLQGCWMTE-CYBMUJFWSA-N 455.849 4.028 30 1 JIEF C#CCN(Cc1nc2nc(Br)c[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587191649 WPLLPAWJQHXIBP-UHFFFAOYSA-N 488.345 4.451 30 1 JIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)c1cc(C#N)ccc12 587847814 YMYTZEWONCISEC-ZAMGYDSWSA-N 483.362 4.432 30 1 JIEF COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)/C=C/C(=O)c2ccc(C)cc2)C2CC2)cc1OC 1857576794 GTENTLZUYBDEIB-FPBAGDOUSA-N 478.589 4.398 30 1 JIEF COC1=C(OC)[C@@]23C(=C/C1=N\OC(=O)C1CC1)C[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13 1911573346 RSYAZCJFTBGGBN-MQWJRXEISA-N 483.561 4.306 30 1 JIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CC[C@H](C)O)C[C@]4(C(=O)O[C@@H]5C[C@H]6[C@@H](C[C@@H]54)[C@H]6CC[C@H](C)O)[C@@H]3C[C@@H]12 2356336152 HDHAFLPMEFZPKI-GPKWDKTCSA-N 486.649 4.026 30 1 JIEF 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COc1cccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)c1 95871949 RRYDNCUDRONZKO-CAVYSCNFSA-N 456.517 4.224 30 1 JIEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccn2C)[C@@]13C(=O)O 101340275 CBYKXXXRCWNTHV-WNWNAFDHSA-N 453.579 4.497 30 1 JIEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)[C@H](OC(=O)CCCCCCC)C[C@@H]1O 136263716 BSGHPVXUHAMISR-HMIFWFFKSA-N 492.653 4.082 30 1 JIEF C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-] 169338378 MAFAQTDFQGXNEK-SCHRPIHLSA-N 465.966 4.028 30 1 JIEF CCOc1c(OC)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(C(=O)O)[nH]c12 587887831 BOFZTNXNZBUAJJ-UHFFFAOYSA-N 475.328 4.291 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(I)cc1[N+](=O)[O-] 587895938 YIPVSSIMCNYZDA-UHFFFAOYSA-N 489.096 4.217 30 1 JIEF CN1CCN(Cc2cc(/C=N/NC(=N)C[C@H](O)c3cc4ccccc4c4ccccc34)ccc2O)CC1 1772648351 KVZOHIPQFNLJOF-WFWSRXIXSA-N 495.627 4.470 30 1 JIEF C=C(C)[C@H]1O[C@]23O[C@@H]1C[C@H](C)[C@H]2[C@@]1(C)[C@H](O)C[C@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 2356867313 WQGXQZCLJNUOBP-HBFNRDOJSA-N 486.693 4.434 30 1 JIEF N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(Cc3ccc(F)cc3F)C2=O)cc1 27866296 BQMDSBZYLBSEIH-MUUNZHRXSA-N 497.549 4.325 30 1 JIEF CCCc1ccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 49110415 MGQKQXHHBNFHJC-SANMLTNESA-N 483.563 4.065 30 1 JIEF COCCNC1=C(Cl)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587705036 LSEPGJSUTYHGJV-AMXDTQDGSA-N 479.777 4.249 30 1 JIEF N#Cc1ccc([C@@]2(c3cccc(I)c3)NCCc3nc4ccccn4c32)cc1 962979819 ALTJRZXZZCHUTJ-QHCPKHFHSA-N 476.321 4.248 30 1 JIEF COC(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@@H]1CC[C@]2(C)[C@H](c3ccoc3)C[C@H](O)[C@@]23O[C@@]13C 2356767405 AHVOKUVRBBGECB-WJSXTGSASA-N 456.579 4.423 30 1 JIEF C#Cc1ccc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)cc1 13656953 BVINQOHJXJPQGZ-IAPPQJPRSA-N 453.538 4.407 30 3 JIEF CN(c1ccc(N=[N+]=[N-])cc1)[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 36215819 ZGKLZGMAGDHXEN-MSEJXGMSSA-N 473.577 4.403 30 1 JIEF CCCCCC[C@@H](C)C(=O)C[C@@H]1C2=COC(C3=C(C)C[C@H](O)CC3=O)=CC2=CC(=O)[C@]1(C)O 38254953 MDZAMUBMPBLGAO-SCLJWCRCSA-N 456.579 4.267 30 1 JIEF N#C[C@H](c1nc2ccccc2s1)[C@H](c1ccccc1Cl)C(P(=O)(O)O)P(=O)(O)O 40976563 HPFYAGCKMDCCEL-NHYWBVRUSA-N 472.783 4.022 30 1 JIEF COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N(C)CCc3ccc(OC)c(OC)c3)n2)cc1 82067150 TUNPDSKEEBHCMY-QGZVFWFLSA-N 478.553 4.083 30 1 JIEF Cc1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1F 204961515 HHSKDYABTWLLSW-UHFFFAOYSA-N 450.493 4.222 30 1 JIEF CCOC(=O)c1nn(C(=O)c2ccc(OC)c(COc3ccccc3Cl)c2)c(OCC)c1C#N 587875309 RIXNWUCEWXYUDJ-UHFFFAOYSA-N 483.908 4.260 30 1 JIEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(N2CCCCC2)c(C#N)c1 963146922 OREJOZHUHJGDJZ-VQTJNVASSA-N 468.579 4.341 30 1 JIEF N#Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12 1772586054 MBMINXDPXIMQPF-UHFFFAOYSA-N 457.365 4.054 30 1 JIEF COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccccc1 13816838 RTXNTIWMRSBTST-IINUCZPTSA-N 493.519 4.114 30 3 JIEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2cc(Br)ccc21 13444305 STCPANYJWPVHTG-SBHAEUEKSA-N 487.419 4.318 30 1 JIEF CCN1CCN(CCC/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)CC1 20154152 ZKTPNTHYMTWFGA-SXOMAYOGSA-N 487.648 4.073 30 1 JIEF CCCCCCCc1ccc(C/C=C/[C@H](SC[C@@H](N)C(=O)O)[C@H](O)CCCC(=O)O)cc1 43274223 HHUCAPSXGUCQNX-JNTQZJMCSA-N 465.656 4.428 30 1 JIEF COc1cccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3C)c1 95878774 ZIHNQNZFMFWGSA-LBNPDIFZSA-N 470.544 4.248 30 1 JIEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csnn2)cc1 96176883 ATYDHRXEMMGIJN-QFIPXVFZSA-N 479.558 4.355 30 1 JIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CC[C@@H](c4ccncc4)C3)c2)cc1 169706294 CIBJHZYCHPNCPC-LYZGTLIUSA-N 451.570 4.178 30 1 JIEF N#Cc1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c12 587171968 BPTVKKMTBSEXFR-INIZCTEOSA-N 456.525 4.208 30 1 JIEF CCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580981 UKYVADJWIAHVCZ-OPWBJGKSSA-N 481.545 4.275 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OCc3ccccc3)C[C@@H]2C#N)N1 587759838 HHSWIBWXOXGCFI-TWWFPWMWSA-N 472.358 4.500 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587763033 WWISSAQKMOHMGE-MFLXSWDHSA-N 452.368 4.488 30 1 JIEF Nc1cc([N+](=O)[O-])c(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891721 MIVGZNKPIBFESG-UHFFFAOYSA-N 462.211 4.093 30 1 JIEF N#CC[C@@]1(c2ccc(OC(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697068 KRESOXCVTBGKGX-AEFFLSMTSA-N 462.321 4.499 30 1 JIEF CC(C)CN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1 1772657948 RTXBDZPWIDFGJL-UHFFFAOYSA-N 487.530 4.453 30 1 JIEF O=C(NO)c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)cn2)cc1 1857605969 CNKJPJGMCVHDMW-UHFFFAOYSA-N 453.865 4.120 30 1 JIEF C=C1CC(=O)C=C(C)CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12 2356795113 IIEKBQALFAQZCC-UWNMQHKVSA-N 474.550 4.107 30 1 JIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H]([C@H](C)CO)CCC(=C)[C@H]23)[C@@](C)(OC(=O)[C@H](CC)OC(=O)CCC)CCC1=O 2356799220 UDMISXPURWFFNJ-NQFCQKJJSA-N 490.637 4.314 30 1 JIEF CC(=CC[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O)CCC1=C[C](N)NC=C1 2356858021 UKGCIXJZVMFPDX-NSOVKSMOSA-N 475.565 4.057 30 1 JIEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCc1ccccc1 3927143 KSOLLEOAZBEHEI-NVIKKKOISA-N 495.535 4.020 30 1 JIEF CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)c(Cl)c(OC)c(Cl)c3OC)[C@@H](O)[C@@H]2CO1 14723256 CZHCYPZKAVRSGZ-ZGFCVWDJSA-N 485.360 4.435 30 1 JIEF biogenic CCOC(=O)CCC(=O)N(O)[C@H](C)C#Cc1cc(-c2ccc(CC)cc2)n(-c2ccc(OC)cc2)n1 28110224 IBHNUXSXSYSDKG-HXUWFJFHSA-N 489.572 4.411 30 1 JIEF CC(C)[C@@H](NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1)C(=O)O 29415166 SDUKSXDVVHERIX-JOCHJYFZSA-N 455.557 4.328 30 1 JIEF CC#CCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 53230665 HTEXTINWFBTDGR-AREMUKBSSA-N 473.617 4.210 30 1 JIEF N#Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1 95873569 MZHQLKQQZJHEDF-LXQNXJGFSA-N 465.597 4.219 30 1 JIEF CCc1ccc2ccccc2c1S(=O)(=O)n1c(C)c(/C=N/N2CCN(C)CC2)c2ccccc21 96921222 NPWFERMLBXMIPU-TURZUDJPSA-N 474.630 4.484 30 1 JIEF COc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587877698 RUCDMNBDWHZDEQ-UHFFFAOYSA-N 471.134 4.173 30 1 JIEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(C(=O)N(C)CCc2ccc(O)cc2)cc1O 587900683 PDVKPTYKKYKIQF-UHFFFAOYSA-N 465.933 4.483 30 1 JIEF COc1ncc(C(=O)c2cn(C(C)C)c3ccncc23)cc1NC(=O)Cc1ccc(C#N)cc1 1772655727 ZFSKGSRKPCULOX-UHFFFAOYSA-N 453.502 4.305 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13C[C@H]1C[C@@]2(C)[C@@H]([C@H](O)C(=O)OC)C(C)(C)C1=O 2356708225 HFEGAQLLZSFTES-LVSWIVDTSA-N 484.589 4.402 30 1 JIEF CCOC(=O)[C@H](Sc1ccccc1)c1c(OC)cc(=O)oc1/C=[N+](/[O-])c1ccc(N(C)C)cc1 33940288 WNFOARRUVJYNQY-UJBXUPAJSA-N 482.558 4.372 30 1 JIEF Cc1[nH]ncc1-c1cc(Cl)c(F)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95584042 GQSBYRURGYEXJS-UHFFFAOYSA-N 490.929 4.494 30 1 JIEF Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)NCC1CCN(C)CC1 98185432 PKMYMIXIWBVDGJ-UHFFFAOYSA-N 491.611 4.431 30 1 JIEF O=C(O)CC1=C(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCC1=O 587883805 YTYAIDRYSDALMN-UHFFFAOYSA-N 456.325 4.295 30 1 JIEF N#Cc1ccc([C@@]2(c3ccc(CN4CCCC4)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962923639 ROKLLSLODQLTOS-XCZPVHLTSA-N 455.533 4.184 30 1 JIEF C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 1857586301 UMFGYTRZVQGWNF-UHFFFAOYSA-N 456.574 4.374 30 1 JIEF C=C(C)[C@H](O)[C@H](OC)c1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@@H](C(=C)C)[C@@H]4O 2356323097 IDULGMFKHUPETB-HPVIXJOHSA-N 452.503 4.203 30 1 JIEF CC[C@@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CN1CCCC(=O)O 2356719420 XZIWRRBXKSLUNI-CHAGWJKLSA-N 465.546 4.193 30 1 JIEF CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnn(C)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 103779380 YTOKXRCAWIKHFS-CLOONOSVSA-N 453.546 4.124 30 3 JIEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 3965289 ZCSUYCHKAQUGEK-OJCBESBOSA-N 476.625 4.362 30 1 JIEF C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 6131157 RWOBPSKFLLBULK-BTMGPYGNSA-N 499.633 4.322 30 1 JIEF biogenic CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1 27193089 NTKXMIPSJBNQQD-SANMLTNESA-N 462.638 4.016 30 1 JIEF COc1cc2ncnc(N3C[C@H](C)N(/C(S)=N/Cc4ccccc4)[C@@H](C)C3)c2cc1OC 27520075 IMQKHZLKNHPOGT-IRXDYDNUSA-N 451.596 4.032 30 1 JIEF O=C1c2ncc3c(c(COCCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O 71318712 MREKOAMTUHAKGW-UHFFFAOYSA-N 460.509 4.156 30 1 JIEF O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1 95875079 LDONBEMMZOGLST-KCHLEUMXSA-N 484.575 4.077 30 1 JIEF Cc1cc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(C3CCC3)c2cn1 114159967 GXBXKAVWJCODEV-ZDUSSCGKSA-N 463.485 4.233 30 1 JIEF C=C1[C@H]2C[C@H]3OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OCC/C(C)=C\C(=O)OC[C@@]4(CCC(C)=C[C@H]4O2)[C@]13C 195083934 QRZOAFBSHUOELI-UBDKEQMQSA-N 498.616 4.130 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(C(=O)NCc2sccc2Br)c1 587918797 JJIOIPDADPCLQE-UHFFFAOYSA-N 476.783 4.480 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2C=C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2356542560 WAVONVJMLLDWDT-RNBUODGNSA-N 452.591 4.157 30 1 JIEF CC(C)[C@H](C)C(=O)[C@@H]1CC[C@H]([C@]2(C)CCC3=C(C2=O)[C@H](O)[C@@H]2O[C@]24C[C@H](O)CC[C@@]34C)[C@H]1C 2356752752 NSWXHQPUDADPEJ-VGESIUHASA-N 458.639 4.239 30 1 JIEF CC[C@H](C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(C)C 263591469 QTVVDEMXBHHAHC-OQBIWPEMSA-N 474.638 4.015 30 3 JIEF C=CCN(C)C(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841653 BHDIRZHDUBXXMV-NWVKHJTRSA-N 485.650 4.042 30 1 JIEF biogenic Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCNCC1 40423361 VZAJNVMXTHGMNC-UHFFFAOYSA-N 473.606 4.025 30 1 JIEF O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccc(F)cc1F)c1ccc(F)cc1)CC2 95575317 LDQTUDSCVFAMOA-WSDLNYQXSA-N 452.432 4.348 30 1 JIEF COc1ccccc1C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@@H]23)cc1 95873143 QHFUEYPGOWMIIW-HPUNYJORSA-N 472.629 4.036 30 1 JIEF N#CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 104570088 RMGBLARZCWCXTE-RSXGOPAZSA-N 489.616 4.475 30 1 JIEF C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]21C 299813162 QFRUZVNPYYYLAN-JXFAPVDASA-N 472.578 4.354 30 1 JIEF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)nc(C#N)c3[nH]2)C[C@@H](C)O1 586968516 PHWKLQRMIBVITF-CHWSQXEVSA-N 465.970 4.332 30 1 JIEF N#CCCn1cc(C#N)c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883489 MQYJOIMKXPNMHR-UHFFFAOYSA-N 462.340 4.353 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(I)cc1C(=O)O 587895980 YQZUSQGVATXDLV-UHFFFAOYSA-N 488.108 4.007 30 1 JIEF CSCCNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1C(C)C 587896276 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CC(=O)O[C@H]1C[C@@]2(C)C(=C[C@@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)C)CC[C@@H]12 255262658 RMENLPCGRPPGAV-WKNPKPNOSA-N 488.665 4.115 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(I)c1[N+](=O)[O-] 587895662 VGTNIUXWIRKLTE-UHFFFAOYSA-N 489.096 4.217 30 1 JIEF CC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772613679 HUXWVMXMMHUYLB-FQEVSTJZSA-N 465.893 4.337 30 1 JIEF CC1=C(C)[C@H](O)[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@H]5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356699853 LLPCLUINZWXSIT-CKAFGLQLSA-N 454.607 4.236 30 1 JIEF COc1ccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1Br 96906641 XEPMROMBQWNGED-XTPKPTGGSA-N 472.335 4.118 30 1 JIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1OCC(=O)O 587877517 OEMNRENCIIPCAE-UHFFFAOYSA-N 485.161 4.238 30 1 JIEF CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884138 GODSQWZKABTBFI-NRFANRHFSA-N 491.371 4.354 30 1 JIEF CN1CCN(c2ccc([C@]3(CC#N)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)cc2)CC1 962648659 WKHNYERBBLZAHZ-BVRKHOPBSA-N 477.656 4.343 30 1 JIEF CN1CCN(c2ccc([C@@]3(CC#N)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)cc2)CC1 962648662 WKHNYERBBLZAHZ-VEEOACQBSA-N 477.656 4.343 30 1 JIEF C/C(N[C@H](CO)Cc1ccc(O)cc1)=C1/C(=O)CC(C)(C)C[C@@]12NCCc1c2sc(C)c1C 963027805 QNTSXVMFRNYNJG-BMYPDOFLSA-N 468.663 4.268 30 1 JIEF COCc1nc(-c2ccc(NC(=O)[C@@H](C)n3ccc(-c4cc(Cl)ccc4C#N)cc3=O)cc2)n[nH]1 1772575475 ZPAHDHNVKRUGSI-OAHLLOKOSA-N 488.935 4.172 30 1 JIEF CCCCC(=O)OCC#Cc1ncccc1C#CC[S@@](=O)c1c(F)c(F)c(F)c(F)c1F 1857639673 HEUXGKFPPQXMOT-JGCGQSQUSA-N 469.431 4.021 30 1 JIEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2C[C@@]1(C)C(=O)C1=C2[C@]2(C)CC[C@H](O)C[C@]23O[C@@H]3C1=O 2356706621 NQJNHLHHPPGXNC-XMFGFYRDSA-N 456.623 4.015 30 1 JIEF CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1 28866235 NULKQOQUGAKMTR-HNNXBMFYSA-N 460.152 4.177 30 1 JIEF N#CC1(c2ccc(Cl)cc2)CCN(CCCNS(=O)(=O)c2ccccc2Cl)CC1 29125933 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CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13C[C@H]4CCC[C@@](C)(O1)[C@H]4[C@@](N)(CCO)[C@H]3C#CC2 2356349265 AQHZMTKLVCXMHI-KPKKVHQGSA-N 492.704 4.064 30 1 JIEF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]2(OC(=O)[C@H](C)[C@H]2C)[C@H]1O 2356445662 JJXDFSOHRJHKGE-SPCYUMLESA-N 454.607 4.442 30 1 JIEF COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](c4ccco4)C[C@@H]3O[C@@H]2[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23 2356496243 GUVWASLCBHWFFL-OKNGFXNDSA-N 452.547 4.217 30 1 JIEF COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccccc1 13816781 PXYIQXKLKSQENJ-HHHXNRCGSA-N 491.565 4.369 30 3 JIEF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCc1ccccc1 13528694 IFAVFMRBYILKCW-UHFFFAOYSA-N 494.555 4.443 30 1 JIEF COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)C[C@@H]2C(C)(C)C)cc1OC 29128472 ITTCMJKZDOEMMP-XMMPIXPASA-N 477.609 4.063 30 1 JIEF C=C1C2=CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(C)[C@@H](O)CC(=O)C(C)(C)[C@@H]1CC(=O)OC 49034053 VQAKTWWEFFMNHX-NSPWOVSHSA-N 470.562 4.322 30 1 JIEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c(N)c1C 587876316 CGVLGNSIBWNJNI-UHFFFAOYSA-N 484.177 4.144 30 1 JIEF CN(Cc1ccccc1O)C(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1 587888187 HFJTUOQLJUANPF-UHFFFAOYSA-N 470.356 4.010 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)CC(=O)C(F)(F)F)cc1 587891141 PMCYSLOMSGOROP-UHFFFAOYSA-N 471.262 4.164 30 1 JIEF C=C(C)[C@@H]1CC[C@](C)(C=Cc2ccc3c(c2O)[C@@](O)(c2ccc(OC)cc2)[C@H](OC)C(=O)N3)O1 2356711831 BNZZZUQOYBAEPR-WZJMRIORSA-N 465.546 4.131 30 1 JIEF Cc1ccc(C(=O)N[C@@H](N/C(=N/C#N)Nc2ccc(C(F)(F)F)nc2)C(C)(Cl)Cl)cc1 28866503 GHQXVOIOGVTSJA-INIZCTEOSA-N 473.286 4.197 30 1 JIEF C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 39037704 MMNRWNREMUMYQG-INIZCTEOSA-N 474.260 4.078 30 1 JIEF in-vivo C#CCn1cc(C(=O)N[C@@H](CC(=O)Nc2ccccc2)c2ccccc2)c(=O)c2ccc(Cl)nc21 43021482 KBOWZBHRPSUUHZ-QFIPXVFZSA-N 484.943 4.183 30 1 JIEF C[C@@H](OCc1ccccc1)OC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)O[C@H](C)OCc1ccccc1 45338784 VGLSTKBYJHBXAQ-OMJCDZDLSA-N 482.577 4.150 30 1 JIEF N#C[C@@H]1CCC[C@@H](NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 96913727 VCUCHJVTPBKZRA-RDTXWAMCSA-N 462.369 4.062 30 1 JIEF C=C([C@H](O)[C@@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 118937324 HAOQPQZVDMAOKT-RAPMFUOUSA-N 476.698 4.116 30 1 JIEF endogenous,in-man N#C[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219090652 OEAXBXCYSAIWDD-IBGZPJMESA-N 456.447 4.271 30 1 JIEF C#CCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(Br)ccc21 587680586 HZBFGCABWFXBBQ-PRWKNARSSA-N 478.159 4.108 30 1 JIEF O=Cc1coc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Br)cc2c1=O 587888743 RYZIVSCHEHQVEQ-UHFFFAOYSA-N 493.140 4.385 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Br)cn2c(Cl)cnc12 587891032 KMENYKHQNMNHMZ-UHFFFAOYSA-N 472.557 4.162 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)CC(=O)C(F)(F)F 587891145 PRTAXBBLAZZTHZ-UHFFFAOYSA-N 456.247 4.408 30 1 JIEF CC1(C)OB(c2ccc3c4c2N(CC4)[C@@]32CCOc3ccc(Br)cc32)OC1(C)C 963154704 DMDVKMVRMALERL-QHCPKHFHSA-N 454.173 4.151 30 1 JIEF C=C(C)[C@@H]1CC[C@](C)(C=Cc2ccc3c(c2O)[C@](O)(c2ccc(OC)cc2)[C@H](OC)C(=O)N3)O1 2356711828 BNZZZUQOYBAEPR-CYUUXAIJSA-N 465.546 4.131 30 1 JIEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)nc1 61906387 VMKPHEXFAJPVEV-AREMUKBSSA-N 477.586 4.125 30 3 JIEF CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1 13804470 CFIDHKCBQMPRGS-UHFFFAOYSA-N 481.638 4.321 30 1 JIEF CCN(CC)S(=O)(=O)/N=C(/NC(C)C)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 28525858 MWBISTSXVQCEOK-OAQYLSRUSA-N 476.046 4.084 30 1 JIEF in-vivo O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCOCC2)c(C(F)(F)F)c1 587892252 CQFIIENYUUXXAW-UHFFFAOYSA-N 499.316 4.195 30 1 JIEF CS(=O)(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587893307 ZAZDMKCCUHRKKN-UHFFFAOYSA-N 478.319 4.321 30 1 JIEF COc1cc2c(cc1OC)[C@@]1(C=CN(CC#N)c3ccc(F)cc31)N(C(=O)c1ccccc1N)CC2 963150658 GLRYZZGZUGNTLS-MUUNZHRXSA-N 484.531 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C=CC(=O)NCC#Cc1ccc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478420 RVCHDLBBXHZIMQ-DEOSSOPVSA-N 485.613 4.404 30 1 JIEF CCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C2CCCCC2)C1=O 1772572418 XQOAQXQGNGLSFE-NRFANRHFSA-N 450.668 4.338 30 1 JIEF Cc1nnnn1[C@@]12CC(F)(F)[C@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1[C@@H](C)OC2=O 1772589496 RXZJBOOTDMUZFY-LHENDHCLSA-N 490.514 4.177 30 1 JIEF Fc1cc(F)cc(N=c2[nH]c(-c3nc(C(F)(F)F)cs3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)c1 1857656506 YXCYCZLJJZKMJO-SNVBAGLBSA-N 478.397 4.479 30 1 JIEF CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2OCc2ccccc2)c1O 28604008 WPWBLYBMUDAPNW-UHFFFAOYSA-N 499.980 4.236 30 1 JIEF CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)CN(C)[C@@]21C(=O)Nc2ccccc21 40407044 CZBDOCXDZYBOGB-FBXJHNGQSA-N 463.581 4.148 30 1 JIEF CN(C)CCCOC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 40867235 GAKXNKLFSIXQKN-CSKARUKUSA-N 497.393 4.299 30 1 JIEF CO[C@@](c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1 72315904 QVYQONKDRCBOKN-MHZLTWQESA-N 461.562 4.206 30 1 JIEF CCC#CCOC(=O)[C@@H](C)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82070884 KMNTWVOYSYQZKC-LLVKDONJSA-N 462.346 4.454 30 1 JIEF O=S1(=O)C(/C=N/Cc2ccc3c(c2)OCO3)=C(O)c2sccc2N1Cc1ccccc1 103536892 FVHSVNLMDWEQMI-FSJBWODESA-N 454.529 4.324 30 1 JIEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1 586960418 WTOZEVPJKNTPSZ-UHFFFAOYSA-N 492.903 4.482 30 1 JIEF NNc1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1Br 587888469 IFMBLZJNLIFJGJ-UHFFFAOYSA-N 466.166 4.233 30 1 JIEF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc(C#N)cc3)nn1)CC2 1772644072 NFSRYKBGGXQEMN-DYESRHJHSA-N 472.545 4.166 30 1 JIEF CCOC1=CC(Br)=C(Br)/C(=C/Nc2ccc(NC(C)=O)cc2)C1=O 100486563 HMJVEWLIZXAGAB-LCYFTJDESA-N 456.134 4.445 30 3 JIEF CC[C@H](C)N(CC(=O)NO)C(=O)CN(Cc1ccccc1)C(=O)Nc1cccc2ccccc12 26729255 RFVDXPXDUMYMOB-IBGZPJMESA-N 462.550 4.006 30 1 JIEF C[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1 49678417 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C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356742180 YVWODNONGPVXJE-KHTDVAIGSA-N 460.615 4.054 30 1 JIEF N#CCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 4500227 KVSSOWBCBOIFLG-CLJLJLNGSA-N 469.541 4.309 30 1 JIEF CC1CCN(S(=O)(=O)c2ccc3[nH]cc(/C(O)=N/[C@@H]4CCC[C@H](C)[C@@H]4C)c(=O)c3c2)CC1 20754002 FGWYGIUMJIIPKC-XGHQBKJUSA-N 459.612 4.078 30 1 JIEF N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 27214849 ZATHFADCCIHSFX-SANMLTNESA-N 450.546 4.271 30 1 JIEF COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Br)cc1 40917255 HWOMHXMYOQOTIQ-UHFFFAOYSA-N 498.356 4.452 30 1 JIEF in-vitro COCCOc1ncccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176588 YCRDNDMMVSKTIF-QFIPXVFZSA-N 462.502 4.492 30 1 JIEF C=C1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1 101297969 COJSAULFNAZMSW-REUBFRLUSA-N 485.619 4.053 30 1 JIEF C=C(C)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144229024 HAEOESGODAJZNF-UHFFFAOYSA-N 483.576 4.106 30 1 JIEF CCc1nccc(-c2ccc(C(=O)N3CCC(OC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 202385705 FMZDMHCDMRQHRY-UHFFFAOYSA-N 458.537 4.078 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccccc2)c2ncnc(Cl)c12 587918834 ADZHPKNUGOQELI-UHFFFAOYSA-N 458.326 4.384 30 1 JIEF COc1cc2c(cc1OC)[C@@]1(C=COc3cc(B4OC(C)(C)C(C)(C)O4)ccc31)N(C)[C@H](C)C2 962561703 DUFCXPXVTFQHRB-CRYYWNKWSA-N 463.383 4.029 30 1 JIEF COc1ccc(N/C=C2\C(=O)c3ccccc3[C@]23c2c(ccc(OC)c2OC)C[C@@H](C)N3C)cn1 962574352 UMQYWAQZFLUKJP-QBSVNDCRSA-N 471.557 4.420 30 1 JIEF CN(C)c1cccc2c(S(=O)(=O)NCc3ccc(N=C(N)c4cccs4)cc3)cccc12 1772636642 MPMPXVAXSZROEO-UHFFFAOYSA-N 464.616 4.483 30 1 JIEF Cc1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO 1772648558 DEKQOMXTDGUZBC-UHFFFAOYSA-N 494.232 4.251 30 1 JIEF CC(=O)OC[C@@]12C(=O)C[C@@]3(C)[C@H](C(C)=O)CC[C@@]3(C)[C@@H]1C[C@H]1O[C@@]13[C@H]2CC[C@@H](OC(C)=O)C3(C)C 1857649733 IYEQRLUBVOERLC-TXHJAADWSA-N 488.621 4.046 30 1 JIEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(OC)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857753612 ZTWHZHVLMAALHZ-OCCSWJLRSA-N 466.530 4.170 30 1 JIEF CC(C)(C#N)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(C)(F)F)c2)[nH]1 1857764062 LWUOICMGVABMMB-UHFFFAOYSA-N 478.429 4.008 30 1 JIEF C[C@](O)(C#Cc1ccc(N2CCOCC2)c(Nc2c(Cl)c[nH]c3nccc2-3)c1)c1nccs1 1911579721 MEFPISDJQJRQSS-DEOSSOPVSA-N 479.993 4.464 30 1 JIEF O=C(CCCCCCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCCc1ccccc1)NO 13475082 RWQSGGBAXMOKTH-SANMLTNESA-N 489.616 4.072 30 1 JIEF CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO)Cc1ccccc1 34801790 SOGUXTBLQCIBBA-MZYLBHOOSA-N 470.635 4.127 30 1 JIEF COc1ccccc1CCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82158919 QWROGERKUBBLCY-BGYRXZFFSA-N 469.589 4.479 30 1 JIEF Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@H]32)cc1 95878849 OCTPJBYCZHYWPY-RNJDCESWSA-N 473.598 4.096 30 1 JIEF C=CCNc1nc(N)c([C@@]2(c3ccc(Cl)cc3)NCCc3ccc(C(=O)N(C)C)cc32)s1 962929218 HKQOWUOYRHAPNJ-DEOSSOPVSA-N 468.026 4.116 30 1 JIEF COC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl 1911574439 SVSDKPANGJVNOJ-UHFFFAOYSA-N 491.910 4.146 30 1 JIEF CC(=Cc1coc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 2356474527 WFXWKMLJLRBVHH-DIZZFTFVSA-N 491.625 4.009 30 1 JIEF CC#CC=CC=CC[C@@H](O)C(Br)=C(C)C=CC=CC=C(C)[C@H](O)C(C)(C)C(N)=O 2356523947 KTNNRPLYLIYUHM-IRLDBZIGSA-N 462.428 4.473 30 1 JIEF CC=C(C)C(=O)O[C@H]1[C@H]2[C@@H]3O[C@@]3(C)CCC(=O)C(C)(C)CC=C(C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C 2356660423 GCVVCMZQTGIKSX-YTQVDRBCSA-N 474.594 4.274 30 1 JIEF C[C@H](NC(=O)C(C)(C)NCCCN(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 45254788 OCZZZBSQIGLPHN-YADARESESA-N 455.046 4.363 30 1 JIEF O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@H]2C1 95874379 YGALYQKBVGZKSX-FCEKVYKBSA-N 484.575 4.077 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccc(F)cc2F)CC1 219274058 ZSDGWXOXHFFBFW-UHFFFAOYSA-N 469.471 4.202 30 1 JIEF C[C@@H]1CN(c2nc(SCCc3ccc(NC(=N)N)cc3)c(C#N)c3c2COC(C)(C)C3)C[C@@H](C)O1 299871153 XXHWKIODTVVZDP-IAGOWNOFSA-N 494.665 4.058 30 1 JIEF C#CCN(Cc1nc2cc(C(=O)OC)ncc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193862 ULEXZBUJIYMHQA-UHFFFAOYSA-N 466.497 4.129 30 1 JIEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1ccc(S(C)(=O)=O)c(C#N)c1 961752895 WEHZGAFQZRIBHE-QHCPKHFHSA-N 467.591 4.202 30 1 JIEF Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccc(CN2CCCCCC2)c1 1857609528 FVPXQKCEJHRCRK-UHFFFAOYSA-N 473.549 4.407 30 1 JIEF CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12 1857620901 AJTULIWKBMDPCJ-IWAPATSESA-N 480.557 4.435 30 1 JIEF COC(=O)C[C@H]1[C@]2(C)C(=O)C=C[C@@]3(C)CO[C@H]([C@H]23)[C@H]2O[C@H]3C[C@@H](c4ccco4)C(C)=C3[C@]21C 2356496245 GUVWASLCBHWFFL-RWPUGSRZSA-N 452.547 4.217 30 1 JIEF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356799387 UKCDPEQADUKCDH-WUPJJYSASA-N 454.607 4.142 30 1 JIEF CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 104384500 QFNYVJSQLFWWRX-KXSWNSJYSA-N 487.556 4.117 30 3 JIEF COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1 28868973 YTFBRHUULHGVDP-UHFFFAOYSA-N 467.613 4.427 30 1 JIEF N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1OC1CCOCC1 146575306 YHIJEMUYPDJQLD-UHFFFAOYSA-N 457.534 4.153 30 1 JIEF C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1 200010997 RVINZSBADGFRKN-OAHLLOKOSA-N 460.563 4.138 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2cccc3ccccc23)CC1 222086392 RVECFARMFGYRHU-UHFFFAOYSA-N 478.556 4.424 30 1 JIEF C#CCN(Cc1nc2cc([N+](=O)[O-])cnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193185 DEVIODGONKXSKD-UHFFFAOYSA-N 453.458 4.250 30 1 JIEF CCOC(=O)c1ccc(C(=O)OCC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878699 PWZNKXHBRVOEJU-UHFFFAOYSA-N 462.329 4.057 30 1 JIEF O=C1C(O)=C([C@@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772627503 UJLZQNHDHHTUCZ-HXUWFJFHSA-N 468.417 4.251 30 1 JIEF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 20562111 QKSBCTKGVGIDPS-MOFQPLOUSA-N 455.551 4.418 30 1 JIEF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(C#N)c4)ccc2N(C)[C@H]3CO)c1 95877511 LWDWPTNLZSLUFG-YGPDHOBYSA-N 473.598 4.096 30 1 JIEF COc1ccc([P@@](=O)(OCC2CCCCC2)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 299805893 KMYAHTGTYRRWEK-JPQMRUPTSA-N 458.495 4.043 30 1 JIEF COc1cc2c3c(c1)O[C@]1(CC4=C(c5ccccc5)c5cc(O)c(O)cc5OC4=CC1=O)[C@@H](C2)C3=O 587454772 XWGKACDZRFCSEU-ADXZGYQBSA-N 480.472 4.344 30 1 JIEF C=C1CC[C@H](C(C)(C)O)[C@@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](CC(C)C)[C@@]3(C)CC[C@]12O 2356549225 VWNYEWUFLXJJJS-GSFKKWLKSA-N 486.605 4.498 30 1 JIEF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@@H](O)[C@H]1O 2356647905 YZBJCTMVHOPEJZ-DOQPNNEMSA-N 486.693 4.038 30 1 JIEF Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OC[C@H](O)CN(C)C)cc3)ncn2)c1 602482 FIRZNFNHYVXQPP-LJQANCHMSA-N 466.973 4.145 30 1 JIEF in-vitro CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1 27627515 GXRRUQLDYCLSSI-DEOSSOPVSA-N 469.589 4.354 30 1 JIEF O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21 42967228 FXGCRHYNPRQYMK-ZDUSSCGKSA-N 479.336 4.266 30 1 JIEF CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@H](O)CCC2=O)OC 49775009 WXDBUBIFYCCNLE-FTWIAXFRSA-N 456.023 4.189 30 1 JIEF C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 69481862 BFUCTROUWLSVBH-PTJISQBHSA-N 468.546 4.338 30 1 JIEF biogenic,in-vitro COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2Cc2c[nH]c3ccccc23)cc1 143670326 CKBQQQJJHPRXKW-QHCPKHFHSA-N 467.481 4.128 30 1 JIEF COc1ccc(/C=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1OC 299846922 KSCASRZMJZPAON-ZJELIMRPSA-N 461.272 4.314 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1cccc(C#N)c1)C(F)(F)F 963149335 UPOZDNBVEGIJAU-AUUYWEPGSA-N 453.442 4.067 30 1 JIEF C=CCCN([C@@H](CC(C)C)C(=O)OC)S(=O)(=O)c1cc(Br)ccc1Br 13659627 JSYAKOBDFPUMHV-HNNXBMFYSA-N 497.249 4.366 30 3 JIEF CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1 27650819 URGYPDKRIKINRO-VDKIKQQVSA-N 481.637 4.319 30 1 JIEF COc1cc(C2=C(c3cc(C)c(OC)c(C)c3)[C@@H](OC(C)=O)C/C2=N/O)cc(OC)c1OC 40753230 XOUDQFOEUBBCDQ-KQBNZFRXSA-N 455.507 4.414 30 1 JIEF Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C2CCC2)C2=C1C(=O)CC(C)(C)C2 40897725 QQOJWKYNRIHJHJ-XMMPIXPASA-N 473.495 4.312 30 1 JIEF C[C@H]1CCC=C2C(=O)C=C([C@]3(CO)CC[C@@](O)(CO)C4=C3C(=O)C3=CCC[C@H](C)[C@@]3(C)C4)C[C@@]21C 84722686 ZXTFCVATBJFEBU-XXAMNUPESA-N 480.645 4.376 30 1 JIEF COc1ccc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)c(OC)c1 95580033 XDJXADSPEOZUTL-ZVHZXABRSA-N 476.504 4.087 30 1 JIEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccn2C)[C@@]13C(=O)O 169373086 CBYKXXXRCWNTHV-MQSJXVJPSA-N 453.579 4.497 30 1 JIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Br)c(O)c2[nH]1 587087925 YVRQZAKGLIJKIH-UHFFFAOYSA-N 457.071 4.113 30 1 JIEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccco3)c(CC#N)c2c1 587620858 HUCNOYKQFKTKOH-UHFFFAOYSA-N 452.448 4.212 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(S(=O)(=O)N2CCCCCC2)c1 587896513 KWGDHLCIJTWXKR-UHFFFAOYSA-N 479.429 4.269 30 1 JIEF COc1cc(C(=O)c2cn(Cc3ccc(/C=C/C(=O)NO)cc3)c3ccccc23)cc(OC)c1OC 1772585839 AWGYRLVKYNINOD-OUKQBFOZSA-N 486.524 4.465 30 1 JIEF CC(=O)c1ccc(-c2c(C#Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1 1772612443 DAHIHXJQZRIDGE-UHFFFAOYSA-N 473.536 4.384 30 1 JIEF Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 13559230 KWBCWPRNLHBRPD-OAQYLSRUSA-N 452.967 4.156 30 1 JIEF C/C(=N\O[C@H](Cn1ccnc1)c1ccc(F)cc1F)c1ccc(OCCN2CCOCC2)cc1 27554080 HAUKOPVZEIYVBM-LBYSXPAKSA-N 470.520 4.054 30 1 JIEF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N(CCC#N)Cc3ccccc3)n2)cc1 82066441 BVLDTEKBDVYXLU-QFIPXVFZSA-N 460.538 4.184 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 255287761 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N#Cc1cc(Cl)cc(Oc2cc(CC(=O)N3CCc4ccccc4C3)[nH]c(=O)c2Cl)c1 140192789 UBEJRWAPBGFIFP-UHFFFAOYSA-N 454.313 4.473 30 1 JIEF COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C/2 169306322 LMOIMHSPFQECJG-NDEDVSTASA-N 454.523 4.081 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Nc1nc(C(=O)O)cs1 587897465 FGFMYXVALOKDDD-UHFFFAOYSA-N 460.342 4.602 30 1 JIEF O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1)c1cc2ccccc2oc1=O 1772601958 ONKMXOOQRMGGJK-QXMHVHEDSA-N 486.509 4.279 30 1 JIEF O=C1/C(=C/c2cccc(C(F)(F)F)c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1772650938 POYGQRAFLOBEKA-OTTQQLOBSA-N 497.513 4.238 30 1 JIEF N#Cc1ccc(NCCCN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc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c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O 13523567 LIRHXIGWHONJAQ-SVBPBHIXSA-N 457.578 4.206 30 1 JIEF COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccccc2)CN(C)[C@@]32C(=O)Nc3ccccc32)cc1 40395225 WUNKZAANOPYASQ-VJTLZLQZSA-N 493.607 4.156 30 1 JIEF Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 73161414 WOCHMQRAVLKLMG-KRWDZBQOSA-N 461.967 4.075 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@H]2O[C@H]42)C1 118936806 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COC1=CC(=O)c2c(c(CSc3ccc(I)cc3)c(C)n2C)C1=O 299820068 CBFCNYKUUSYZKZ-UHFFFAOYSA-N 453.301 4.140 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1ccc(C#N)cc1)C(F)(F)F 963138290 GGDWLXOHLSJVOP-AUUYWEPGSA-N 453.442 4.067 30 1 JIEF CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772622891 HJAUUHMYFPHMCT-QHCPKHFHSA-N 483.572 4.060 30 1 JIEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(C#N)cc1C(N)=O 1772631037 FZRNGZMJAHANSY-OAQYLSRUSA-N 468.435 4.296 30 1 JIEF Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2cc(C(=O)N3CCO[C@H](c4ccccc4)[C@@H]3CO)ccc21 1911574832 AWMXHLQMVPWYKV-RRPNLBNLSA-N 491.551 4.168 30 1 JIEF CC(C)C(=CCO)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356594692 FSNCUZMMSAYMRZ-UMORTDDPSA-N 474.682 4.038 30 1 JIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 82231249 DFINMDMDLOERNA-VQDJNWPKSA-N 477.941 4.461 30 1 JIEF 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C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)c1cc(C#N)ccc12 587847813 YMYTZEWONCISEC-NPMABZOXSA-N 483.362 4.432 30 1 JIEF CC(=O)c1ccc2c(c1)[C@H]([C@H](C=O)c1nc3ccccc3[n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c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO 28012042 QSFJZGINKPYVRC-JIYROHSKSA-N 452.447 4.266 30 1 JIEF CCCCCCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 64416727 BUEVNTFVIWXERB-OZOJFGJPSA-N 498.576 4.449 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1 82230973 NPZMMXJZUGZGCT-NXGRCCOWSA-N 499.560 4.349 30 1 JIEF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)c(C#N)c1 84654920 FFYXNWZIVHIIFB-UHFFFAOYSA-N 470.982 4.212 30 1 JIEF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)N(C)c3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95878822 SUJHWCYTYCTFEA-RXWNPYQGSA-N 490.600 4.097 30 1 JIEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccccc4F)C[C@@H]2C3)c1 101136579 WNGJPPISYOJSKE-DVAKJLRASA-N 462.569 4.108 30 1 JIEF COc1ccc(C(=O)/C=C/c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC)cc1OC 103294552 NDWQNLGBQGQCNG-CMDGGOBGSA-N 453.535 4.345 30 1 JIEF CCN(CC)S(=O)(=O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586910303 OIKSAFZOLWUQRS-DEOSSOPVSA-N 461.628 4.243 30 1 JIEF COc1ccc(C=NN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN3[C@@H]2c2ccc(OC)cc2)cc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c1ccccc1NC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)NO)C(C)(C)C 26718087 AMAQUKTXJPWLRL-UHFFFAOYSA-N 486.638 4.008 30 1 JIEF CC(=O)N(O)CCCP(=O)(O[C@H](C)OC(=O)OC(C)(C)C)O[C@H](C)OC(=O)OC(C)(C)C 73141988 ALKUABCTJVZXGT-HUUCEWRRSA-N 485.467 4.436 30 1 JIEF N#Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1 95875761 OLVQWYVGUXLOFL-TWLDFKIOSA-N 465.597 4.219 30 1 JIEF CC(C)c1cc2c3cccc(C#N)c3nc-2c(O)n1CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 100729532 VYTPBOXYQSVOQS-SFHVURJKSA-N 460.456 4.114 30 1 JIEF C=C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc2c(c1O)C(=O)[C@H](OC(C)=O)[C@@H](c1ccccc1)O2 199843537 BOOMCYYMRWSEAS-GLMMHSNRSA-N 476.481 4.378 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1I 587895526 RUPHVSNDDOBTPK-UHFFFAOYSA-N 462.089 4.448 30 1 JIEF COCCSC1=C(C)[C@@]2(c3ccccc3C1=O)c1c(Cl)ccc3c1CCN2[C@@H]3C(=O)O 962576252 STNLJQZEQDFCHZ-GBXCKJPGSA-N 455.963 4.431 30 1 JIEF COc1cccc(-c2nc(S[C@H](C(N)=O)c3nc(-c4ccccc4)cs3)nc(O)c2C#N)c1 1857637148 XTJARMHLYHDUJP-LJQANCHMSA-N 475.555 4.172 30 1 JIEF CC(=O)O[C@H](CCC(C)(C)O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356469780 AXPOMMVUGJHIFF-OKHUFQAJSA-N 490.681 4.339 30 1 JIEF O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1c(s/c(=C/c3ccc4ccncc4c3)c1=O)=N2 15973955 KYHGCSAOGYGZOO-JGTYQCAFSA-N 471.969 4.170 30 1 JIEF CC(C)[C@@H]1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/C#N)Nc1cccc2c1CCCN2 40935518 LKAJXMILMHVOJW-QHCPKHFHSA-N 463.561 4.307 30 1 JIEF O[C@](CN1CCC(=NOCc2cccc3ccccc23)CC1)(Cn1cncn1)c1ccc(F)cc1F 49050771 ZKHDFWRNVQGPQM-HHHXNRCGSA-N 491.542 4.266 30 1 JIEF CN1C/C(=C\c2cccs2)C(=O)[C@@]2(C1)[C@H](c1cccs1)CN(C)[C@]21C(=O)N(C)c2ccccc21 64559226 NJQVDMOIGVMDGR-JYIFCFMCSA-N 489.666 4.295 30 1 JIEF C=C[C@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1 95785038 JCIOBGQOIQYATD-AWEZNQCLSA-N 486.185 4.397 30 1 JIEF CC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 98052876 HKYNFPUDKGPKDB-UHFFFAOYSA-N 495.649 4.093 30 1 JIEF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C#N)c(F)c2)c1 114348666 MMJLTRRVKQFACD-AWEZNQCLSA-N 454.465 4.165 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccccc2)(c2cc(/C=C/C(=O)NO)n(C)c2)N1 587748963 CEBKHOPEUVMFRD-SHSVAUDESA-N 498.396 4.466 30 1 JIEF CCCCCCC[C@@H]1C(=O)C(=O)CC(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587823095 OFYBBRSIIYIVRX-QCPUYCGNSA-N 452.364 4.405 30 1 JIEF CC(=O)[C@]1([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)[C@H](c2ccc(F)cc2)C1(C#N)C#N 962664689 KEQIARGNNVNSRE-QJXSUUFHSA-N 496.542 4.094 30 1 JIEF CC1(C)OB(c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)OC1(C)C 963178697 DTYAIBBXYGWFGC-MOPGFXCFSA-N 481.707 4.346 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3C3=C[C@@H](O)OC3=O)[C@]12C 2356607033 NIASTLFJLAWIRP-TYVGZYJRSA-N 468.590 4.280 30 1 JIEF C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3OC(=O)C(C)=CC)C[C@@H]12 2356711266 QKRNXYDUTFTSBG-ZCQFJCEWSA-N 450.616 4.289 30 1 JIEF C[C@]12C[C@H](c3ccc(OCCOS(C)(=O)=O)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13557691 WRKLYIRTAZLCBT-NOIWARKYSA-N 486.630 4.358 30 1 JIEF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5ccc(C#N)cc45)CC3)CN(C)[C@@H]1C2 28950332 IANUKZYEFHFNGQ-ITLAICGJSA-N 494.639 4.104 30 1 JIEF CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C#N)nc4ccccc34)n[nH]c2C1(C)C)c1ccccc1 115987483 UXFHZERPURDCBT-OAQYLSRUSA-N 495.591 4.031 30 1 JIEF N#C[C@@]12C(=O)N3C(=N[C@@H](c4ccco4)N[C@@H]3c3ccco3)[C@@]1(C#N)[C@@H](c1ccco1)NC1=C2CCCC1 169290741 SJCMULPQDSQJCF-RZLWYIEKSA-N 494.511 4.199 30 1 JIEF Cc1nccc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 202384993 HKIKAPUSHMSFGF-UHFFFAOYSA-N 483.591 4.274 30 1 JIEF C=C[C@@H]1C[N@+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253676240 NJYUQOQFCZDBOX-OBJQTQNQSA-N 488.564 4.479 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 256518202 ZTEVDTFJUUJBLP-DXSDSXTKSA-N 454.607 4.381 30 1 JIEF endogenous,in-man C[S@@+](N)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 377846949 MVXRXNCKZJIEPI-SSEXGKCCSA-O 464.354 4.255 30 1 JIEF CCCOc1cc2oc(=O)c(C(=O)O)cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886679 VJWXPHUJGJVHEC-UHFFFAOYSA-N 488.323 4.297 30 1 JIEF C[C@H](C(=O)N[C@H](C)CC#N)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772574173 MOAMGUNYWVIMGQ-DNGCBJQESA-N 484.547 4.295 30 1 JIEF CC=C(C)C(=O)OC[C@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356479731 BXYLONZTVXPBQM-JEKKTFJVSA-N 472.578 4.113 30 1 JIEF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@@H]1O 2356647908 YZBJCTMVHOPEJZ-STXOFSQISA-N 486.693 4.038 30 1 JIEF CCNC(=O)C1=C(c2ccccc2)N(COCC)C(C)=C(C(=O)OCC)[C@H]1C#Cc1ccccc1 13764360 CGZLXTNBAIZSMX-XMMPIXPASA-N 472.585 4.348 30 1 JIEF C=CC(=O)[C@H](CCCN1CCOCC1)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40980648 NBZCOXQLKQKXSX-LJQANCHMSA-N 496.409 4.482 30 1 JIEF Cc1ccc2oc(=O)c(C[C@@H](CCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1 66260207 MYFAXYOWANOMSJ-JOCHJYFZSA-N 478.589 4.263 30 1 JIEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1 82230975 NPZMMXJZUGZGCT-YGILODLYSA-N 499.560 4.349 30 1 JIEF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(C#Cc5cccc(F)c5)cc4[C@@H]32)c1 95877515 FHPVXXQBHQMVGN-XSBVVTFOSA-N 476.573 4.072 30 1 JIEF N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1 113580886 OBBMGGDPAHFSSM-SIKLNZKXSA-N 486.601 4.452 30 1 JIEF 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C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2356730182 MYEIVFFUHBZPEL-YCCBIHTESA-N 479.617 4.102 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3[C@@H]3CO[C@@H](O)C3)[C@]12C 58569511 OLDRWPRIFGFBQV-IETXXMLUSA-N 470.606 4.012 30 1 JIEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 82230846 NLHLXVJKQFXEJT-KXLLWLFFSA-N 487.574 4.165 30 1 JIEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cc[n+]([O-])cc4)CC3)cc2C2=CCCCC2)n1 95572561 AADUJBXZMSDOOW-UHFFFAOYSA-N 496.571 4.144 30 1 JIEF CCc1nccc(-c2ccc(C(=O)N3CCN(C(C)C)[C@@H](C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 202385337 PPADFPOSEYZLBJ-FQEVSTJZSA-N 485.607 4.382 30 1 JIEF COC(C)(C)[C@H](C)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CO)=C\C1 238738822 ZPAVYDHHQKCJNL-AYCHSISRSA-N 462.627 4.467 30 1 JIEF C=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](c4ccccc4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C 299824607 LMCULFALWJNPDG-ZATIZILZSA-N 498.616 4.281 30 1 JIEF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(Cc5ccccc5)CC4)c(C#N)c1)[C@@H](C2)C3=O 587442357 IGPOMJXCUWWYKU-PWUYWRBVSA-N 465.553 4.378 30 1 JIEF CCOC(=O)C(=NOCc1ccccc1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572393 OUYSBDDDHVGLHZ-QFQXNSOFSA-N 461.470 4.248 30 1 JIEF Cc1nn(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c(C)c1C(=O)O 587881806 CCPXERPEJIOJTH-UHFFFAOYSA-N 456.329 4.205 30 1 JIEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1I 587894914 HRWLVZXGONZLJM-UHFFFAOYSA-N 472.109 4.121 30 1 JIEF CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CCC4=C([C@H]5CCC(=O)O5)C(=O)CC[C@@]4(C)[C@]2(C)CC[C@@H]13 1911573041 PLPVGISSIRRZHB-WNWNAFDHSA-N 456.579 4.295 30 1 JIEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356692752 KCHDMFBZVUPXBR-CMNSYCQJSA-N 493.648 4.353 30 1 JIEF C=C[C@H]1C[N+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823572 NJYUQOQFCZDBOX-KAIUPZRDSA-N 488.564 4.479 30 1 JIEF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C#N 28951345 KNCKOELQLLGGIP-SSKFGXFMSA-N 495.567 4.393 30 1 JIEF COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)(C)C)nc3[nH]cc(C#N)c23)cc1OC 43203812 RYFDVYXDWRNXEY-UHFFFAOYSA-N 459.959 4.174 30 1 JIEF CCc1nn(C)c(C(=O)NCc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)nc2)c1Cl 103187174 ZQONLYCYUDFBSV-UHFFFAOYSA-N 476.780 4.173 30 1 JIEF CC[C@H](C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)C1=O 103568105 HPLSDFLHIDTTJX-NSHDSACASA-N 460.523 4.341 30 1 JIEF biogenic,in-vitro O=C1OCC/C=C/CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c21 169299756 XNRNAVTUUGISQH-GIIVNBLDSA-N 476.957 4.132 30 1 JIEF C=C[C@@]1(C)C[C@@H](OC(=O)CS[C@H]2CN3CC[C@H]2C3)[C@@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 299853647 NTUNMSFRXURUAF-XTENCUIDSA-N 489.722 4.330 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)([C@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587758167 BRTLFBWFUQRRFG-VWVPQACVSA-N 452.368 4.488 30 1 JIEF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(=O)n2c([nH]c3ccccc32)c1C#N 587789643 FDVCLMLMVAAKMY-FIKIJFGZSA-N 465.326 4.486 30 1 JIEF CC(C)(C)OC(=O)NCC(=O)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882436 ZRJYYJMHKLBEFU-UHFFFAOYSA-N 490.387 4.167 30 1 JIEF COC(=O)c1sc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1O 587897270 YUVHJSHOOISWAR-UHFFFAOYSA-N 477.163 4.020 30 1 JIEF N#Cc1ccc([C@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NCCCO)cc1 1772610235 MAWGZVGFOIGYFJ-QFIPXVFZSA-N 498.461 4.269 30 1 JIEF CCOC(=O)Oc1nc2c(C#N)nc(-c3ccc(OCC)cc3)nc2n1-c1ccccc1OC 1857558765 YQMLDKGRIWAHMS-UHFFFAOYSA-N 459.462 4.297 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(C3=CC[C@@H](c4ccoc4)[C@@]31C)[C@H](O)[C@@H]1OC[C@]3(C)C=CC(=O)[C@@]2(C)[C@@H]13 2356485005 PCOIBLURWHFKMR-PTFUXFGRSA-N 466.574 4.199 30 1 JIEF CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCC2 27331702 PAKVCZYVTVITSB-HXUWFJFHSA-N 464.543 4.439 30 1 JIEF Cc1cc(COc2cccc([C@@]3(C(=O)NC4CCCCC4)C[C@H]3C(=O)NO)c2)c2ccccc2n1 29135455 ZXMMRYGLIUZGFD-CUBQBAPOSA-N 473.573 4.334 30 1 JIEF CC(=O)Nc1c(C#N)c(-c2ccccc2)cn1-c1ccc(S(=O)(=O)Nc2nccs2)cc1 64527887 ABUHTIKOROUYGQ-UHFFFAOYSA-N 463.544 4.232 30 1 JIEF Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1 148535794 IUVDXBRGFXCMBT-INIZCTEOSA-N 482.009 4.449 30 1 JIEF N#Cc1cc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2cc1C(F)(F)F 586945451 FGYBWNPGJHNGGT-UHFFFAOYSA-N 452.439 4.253 30 1 JIEF C=CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1NC(=O)OCC 587620508 DEZKDFXGRJIPER-UHFFFAOYSA-N 474.495 4.182 30 1 JIEF CCOC(=O)[C@]1(CC(=O)c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732382 LKXUKSVRMOZWPX-WHEQGISXSA-N 459.315 4.025 30 1 JIEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)NC(C)(C)C 587881106 NIZMPZRLZOSCKA-UHFFFAOYSA-N 474.388 4.191 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2N)c1 587919118 GLAULLLZTRCADS-UHFFFAOYSA-N 498.988 4.144 30 1 JIEF C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)[C@@H](C=C(C)C)OC(C)=O)[C@]12C(=O)Oc1cc(OC)ccc1C2=O 2356284341 XPIBBCMJKDDJDY-WENYDQBNSA-N 468.546 4.489 30 1 JIEF C[C@H]1CCC[C@@H](C)N1CC/N=C(\O)c1cc(O)nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc12 20686732 SUOOPPYJGNJGPG-OTWHNJEPSA-N 488.654 4.071 30 1 JIEF CC(C)[C@H]1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/C#N)Nc1cccc2c1CCCN2 40935520 LKAJXMILMHVOJW-HSZRJFAPSA-N 463.561 4.307 30 1 JIEF COc1ccccc1C#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)c1ccc(F)cc1)[C@H](CO)N2 95668066 VRGSZUZZWQHOGJ-LNBJVWSJSA-N 456.517 4.224 30 1 JIEF Cc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)ccc1F 204961478 CVDLGPWCXXSPLV-UHFFFAOYSA-N 450.493 4.222 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 255224162 KVGZFVWPWRXZRC-RMYITSQPSA-N 454.607 4.428 30 1 JIEF Cc1nn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c(C)c1C(=O)O 587886714 VSWDMKIWFCGAIH-UHFFFAOYSA-N 456.329 4.205 30 1 JIEF CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C1(C)C 963171487 BIZDAAOIKIIQBJ-DEOKDLAOSA-N 487.906 4.322 30 1 JIEF N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1 1857549561 GVDJHTZUKVHPER-ROUUACIJSA-N 466.301 4.426 30 1 JIEF COC(=O)Cc1cc(O)c(CC=C(C)CCC=C(C)[C@H](OC(C)=O)C(=O)C=C(C)C)cc1O 2356669836 OWAROFOLZBXPNQ-SANMLTNESA-N 458.551 4.496 30 1 JIEF N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCN3CC3CCCCC3)cc2)c1 45189097 YCAYXDRWPXYJPB-XMMPIXPASA-N 480.634 4.134 30 1 JIEF COC(=O)[C@@H]1C(=O)C(C)=C2O[C@@]3(C[C@]2(C)[C@H]1C)[C@@H](C)CC[C@@H](C(C)(C)O)[C@]3(C)CCC(=O)O 1772649879 DBVLHWIPFHLNFC-IGZQQFENSA-N 464.599 4.122 30 1 JIEF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(C#N)c5)CC4)cc3n2)cc1Cl 1857619711 YDPQINYZRXCUBE-UHFFFAOYSA-N 474.952 4.265 30 1 JIEF Cn1c(=O)n([C@H]2C[C@H](c3nnc(-c4ccncn4)n3-c3ccccc3Cl)C2)c2ccc(C#N)cc21 1911574902 KBJDIRAJFGATGU-QAQDUYKDSA-N 482.935 4.021 30 1 JIEF CN(C)C(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143593257 OSJPIWHVGAPBTM-RUZDIDTESA-N 494.551 4.086 30 1 JIEF Cc1ccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]3C2)cc1F 253868519 BUBVKAPGUNTLPP-BOFKSZNZSA-N 476.596 4.417 30 1 JIEF CCOC(=O)c1nc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890292 ZFRQKHMJKHUVNZ-UHFFFAOYSA-N 470.150 4.038 30 1 JIEF CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(C#N)c(OC(F)(F)F)c4)CC3)n2)c1 1772638928 KCLKROSRJDYPSS-UHFFFAOYSA-N 497.481 4.129 30 1 JIEF CC(=O)OC[C@H](C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C)C(C)(C)O 2356325746 ZQWAPIPOQSYCJS-WBSIKXDMSA-N 498.660 4.059 30 1 JIEF CC(C)CCC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 2356458732 RTQABXCZUUAVKI-IMCUEVDCSA-N 450.660 4.016 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13C[C@H]1C[C@@]2(C)[C@H]([C@H](O)C(=O)OC)C(C)(C)C1=O 2356708224 HFEGAQLLZSFTES-AKGKIAHKSA-N 484.589 4.402 30 1 JIEF CO[C@@H]1/C(=N\O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 39146145 UTWLLRLVEDHSHB-LPTJZTLHSA-N 482.496 4.087 30 1 JIEF CC(C)c1cc2c3cccc(C#N)c3nc-2c(O)n1CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 100729536 VYTPBOXYQSVOQS-GOSISDBHSA-N 460.456 4.114 30 1 JIEF N#CC[N@@+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 253856522 ZVKKBJJVVACKPK-UTONBFNKSA-O 467.593 4.147 30 1 JIEF COC(=O)c1cc(Br)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875264 QFHWRBFQJSAVTK-UHFFFAOYSA-N 469.162 4.447 30 1 JIEF N#Cc1ccccc1[C@@]1(c2ccc(CN3CCSCC3)cc2)NCCc2c(C(=O)O)cccc21 963124942 RKQHRBDVDVMYFD-MUUNZHRXSA-N 469.610 4.243 30 1 JIEF CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(C#N)c1 1772608189 SGDIERBZNDVJRB-UHFFFAOYSA-N 487.894 4.254 30 1 JIEF C[C@@H]1C(=O)O[C@@H]([C@]2(O)O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H]1C 2356587770 WMHYWWYFDIMEQK-VIVFMMORSA-N 454.607 4.442 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@@H]6O[C@@]67CC=CC(=O)[C@]57C)[C@@H]3CC[C@@H]24)C1 2356730505 MPKGUEFNXPRBLR-RGDCRKTESA-N 466.574 4.069 30 1 JIEF C[C@@H](C(=O)C1CCCCC1)c1ccc2c(c1)nc(CC(=O)c1ccc(C#N)cc1)n2CCC(N)=O 40940413 MXJXSELZNWMQEX-GOSISDBHSA-N 470.573 4.462 30 1 JIEF CCCC(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3 238778344 KYPYUTUECVZWHD-WGUADZDVSA-N 470.518 4.119 30 1 JIEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 621440070 AWQLEXDJAUGCKW-VYSKDJSUSA-N 488.562 4.344 30 1 JIEF COc1ncc(-c2ccc3nccc(C#CCN(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1 653697099 LSBXHMXDRNRHST-UHFFFAOYSA-N 490.560 4.158 30 1 JIEF C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]2CC[C@H]1[C@H]3O[C@H](c1cc(O)cc(O)c1)O4 2356417111 QXADNDKJZBIYOZ-KTZYKLJJSA-N 452.547 4.447 30 1 JIEF N#Cc1c(-c2ccc(N3CCCCC3)cc2)c(C#N)c2n(Cc3ccccc3)c(S)nn2c1=N 55665086 MEFCBIDVMCOOCX-UHFFFAOYSA-N 465.586 4.353 30 1 JIEF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3C#N)cc2)cc1)C(=O)O 73129280 UBJGIPIZMMCOJX-XMMPIXPASA-N 464.543 4.192 30 1 JIEF COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)n1 73296437 CGQHPAPFNIXIEE-UHFFFAOYSA-N 457.582 4.497 30 1 JIEF CC(C)(C)OC(=O)N1C(=O)[C@@H]2CC#C/C=C/C#C[C@@H](OC(=O)CCc3cccc4ccccc34)[C@H]21 169364324 MYMFSBGBDBDIGO-NCTKVCAUSA-N 469.537 4.413 30 1 JIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21 587919638 ROJUUGHAUJMRPL-UHFFFAOYSA-N 467.930 4.198 30 1 JIEF COC(=O)C1=CC(=O)[C@H]2C[C@@]1(C)[C@@H]1CC[C@]3(C)[C@H]([C@H](C)[C@@H]4O[C@@H]4[C@H](C)C(C)C)CC[C@]34O[C@]14[C@@H]2O 2356586587 GQGRHHQOPCZNAP-QICHZJQASA-N 486.649 4.085 30 1 JIEF CCCNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13CC[C@@H](C(C)(C)O1)[C@](N)(CCO)[C@H]3C#CC2 2356754855 PSKNBNSRJUHJPU-XALVTEFLSA-N 494.720 4.454 30 1 JIEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H](C2=CC(=O)[C@]3(O)C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356793109 HAWYUMAFLBQMFO-IXFQCXPHSA-N 460.655 4.246 30 1 JIEF COc1ccc([C@H]2C/C(=N\CCCN(C)C)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc1 27086335 POBHLZXRLGRVKF-ZURFJKDFSA-N 453.970 4.372 30 1 JIEF CCOC(=O)c1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1 72118984 JVUKWXNRDHUQML-SFHVURJKSA-N 450.413 4.163 30 1 JIEF C#Cc1cccc2c1c([C@@H](O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C 13776721 BVMRYQJBOWKAAH-MHZLTWQESA-N 481.531 4.475 30 1 JIEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC 19727439 NQMBTLBWQQMNOX-FOJSSSCPSA-N 471.550 4.499 30 1 JIEF C=C1C[C@@]23O[C@]2(c2ccccc21)[C@@H]1C[C@@H](OC(=O)[C@H](O)[C@@H](NC(C)=O)c2ccccc2)[C@@]3(C)C1(C)C 40646179 DKQBXVBTGNCOEB-RUIKUKEOSA-N 487.596 4.284 30 1 JIEF C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(/C(O)=N/CCC3=CCCCC3)c2c1 82138213 HHHSQSCYWPYYTL-KRWDZBQOSA-N 457.596 4.286 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1 95585444 RGJGLZYBHWACOM-UHFFFAOYSA-N 458.912 4.046 30 1 JIEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(Cc2ccccc2)C1=O 201228570 OCJUCBYTOAXWSR-KEEXFBPLSA-N 453.586 4.132 30 1 JIEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@]21C 587560475 CCJMVASPQUBSHE-VUSFWVIRSA-N 459.546 4.163 30 1 JIEF 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4.413 30 1 JIEF N#CC1(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3Br)n2)CCOCC1 71316253 RIZWZUNPJWSHGQ-UHFFFAOYSA-N 451.324 4.104 30 1 JIEF O=C(/N=C/c1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCCCC1 73196845 ICFAXTFCFQGDEJ-ZMOGYAJESA-N 469.339 4.073 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)OC(C)(C)[C@@H](CC(=O)OC)[C@@]12C 95587008 DPBKKUVQRJSGOO-GVNGGTBCSA-N 486.561 4.289 30 1 JIEF O=C(CCCCCCOc1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1)NO 103224825 IJGKKULJMLUSIL-UHFFFAOYSA-N 456.568 4.030 30 1 JIEF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@H](CN5CCN(c6cccc(C(F)(F)F)c6)CC5)[C@H]4C[C@@]13O2 103946080 VAHQZWVSRMRMDP-XUNDTRFRSA-N 478.555 4.497 30 1 JIEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4O[C@@H](C)O[C@@H]4[C@@H](C)O2)[C@]13C(=O)O 137881139 XVKAYXBOAPCCHJ-NXBUDRNRSA-N 488.621 4.193 30 1 JIEF N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)cc1 168165161 KZIYBPDIYZXERL-SVBMQFAGSA-N 454.526 4.156 30 1 JIEF CCN(CC)S(=O)(=O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910306 OIKSAFZOLWUQRS-XMMPIXPASA-N 461.628 4.243 30 1 JIEF COCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl 1911571495 GOIIBCWSRHZKJQ-UHFFFAOYSA-N 463.900 4.229 30 1 JIEF CSCC[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 2356486697 ANTSSEGIZVIIFB-MKPDMXAPSA-N 492.682 4.005 30 1 JIEF CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@@H]2[C@H]1C=CC=CC=CC(=O)O 2356605611 MKFMCRKTWMJGHB-WUNJZQMESA-N 456.579 4.376 30 1 JIEF C=C(C)[C@@H](O)Cc1c2c(c(O)c3c(=O)c4c(CC=C(C)CO)c(O)c(O)cc4oc13)C=CC(C)(C)O2 2356730220 PJXDVRULNHKRSJ-SFHVURJKSA-N 494.540 4.208 30 1 JIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 20562099 ZDPDPSCJSJGIMK-SNFGXQEESA-N 487.549 4.119 30 1 JIEF CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1 40764339 YSLYDACFBBBZRX-HZPDHXFCSA-N 483.156 4.224 30 1 JIEF CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 299810459 YHLNSTMFAGIHSR-ZSVDUTNXSA-N 488.621 4.094 30 1 JIEF CS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587891438 FBJWAQDIWNJBPL-UHFFFAOYSA-N 464.292 4.126 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SCC(=O)N2CCCC2)cc1 587897259 VKSCHOHQTNMTGG-UHFFFAOYSA-N 461.414 4.418 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1nc(=N[C@@H]2CCN(Cc3cccc(C(N)=O)c3)C2)[nH]c2ccsc12 1857595990 FIGKEOWBLDWSPU-OAQYLSRUSA-N 498.612 4.179 30 1 JIEF C=CC(C)(C)c1[nH]c2ccc(C[C@@H]3OC(C)(C)OC3(C)C)cc2c1C=C1NC(=O)[C@H](C)NC1=O 2356521851 OCPAKGPFBHKSHC-BTYIYWSLSA-N 465.594 4.080 30 1 JIEF COC(=O)[C@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@@H]1[C@@]3(CO)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 2356718720 DZXRNRBENGRMTG-YXZDTTQCSA-N 488.621 4.290 30 1 JIEF CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCC3=CCNC(N)=C3)c2)[C@H](O)CCCC1 2356866372 WOVLFWRAMBIRBX-DTGGKOQTSA-N 482.665 4.145 30 1 JIEF COc1ccc(/C=C/C(=O)c2ccc(NC(=O)COCc3c(-c4ccccc4)no[n+]3[O-])cc2)cc1 73197124 BXWHOMQTXLIPNP-CXUHLZMHSA-N 485.496 4.035 30 1 JIEF OC[C@H]1[C@H](c2ccc(C#Cc3cccnc3)cc2)[C@H]2CN(Cc3ccccc3F)CCCCN21 95875465 HFZCHPKOKHWKBO-SSBOKUKZSA-N 455.577 4.045 30 1 JIEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OCCO 200073858 IUCLLEZQKXRIJZ-JOCHJYFZSA-N 462.502 4.228 30 1 JIEF N#Cc1c(I)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587895587 TUDGAIILHNVGIC-UHFFFAOYSA-N 487.099 4.319 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2c1ccn2S(=O)(=O)c1ccccc1 587896978 OXTOOEYYKZGMTF-UHFFFAOYSA-N 498.391 4.291 30 1 JIEF NC(=NO)c1nc[nH]c1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772616562 VBGGZXHBUPNKKL-DHZHZOJOSA-N 496.556 4.349 30 1 JIEF O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCCc2ccccc2)[C@H]1O5 1772617825 MNVBHTVEKDPEHG-FPXVUPNWSA-N 493.603 4.442 30 1 JIEF CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1 1857654102 HZYLVYNCWLAIGF-UHFFFAOYSA-N 451.567 4.020 30 1 JIEF CCCCC(=O)O[C@]1(C(=O)OC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 58583833 NODYETYKCKBXLC-SUYDQAKGSA-N 476.585 4.248 30 1 JIEF CC[C@H]1[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 71282308 JEJOUSWASMHTRF-JAXLGGSGSA-N 482.602 4.132 30 1 JIEF Cc1nccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1 103291436 VCQIKBRVJZPEMB-HBUOLCFLSA-O 465.618 4.103 30 1 JIEF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(C#N)c(F)c5)[nH]c4c3)cc2)CC1 587143758 YRNPMJXZCKGNCW-UHFFFAOYSA-N 468.536 4.240 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(Cl)c1I 587895254 NSYQSJVZJXGCMQ-UHFFFAOYSA-N 479.532 4.357 30 1 JIEF COc1cccc(OC)c1/C=C/C(=O)OCC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 1857579014 OYFURHLWJPALNT-HZSMYIKZSA-N 456.535 4.096 30 1 JIEF C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccccc3[C@@H]3NC(=O)NC(C)=C3C(=O)OCC)nn2)CC1 1857650093 DNFDVGYZLMAXDB-NLFFAJNJSA-N 491.592 4.351 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3cc(F)c(F)c(F)c3)C(=O)C[C@@H]1C)C2=O 2356739691 UHJFGNXOVCDMIW-KLVQOETNSA-N 495.837 4.262 30 1 JIEF C#CCn1cc(C(=O)N[C@H](CC(=O)Nc2ccccc2)c2ccccc2)c(=O)c2ccc(Cl)nc21 43021485 KBOWZBHRPSUUHZ-JOCHJYFZSA-N 484.943 4.183 30 1 JIEF O=C1C=Cc2cc3c(c4ccc(O)c1c24)C1(Oc2cccc4cccc(c24)O1)[C@H]1C(=O)C=C[C@]31O 48998314 FILDGUAQQYKJCM-NSOVKSMOSA-N 460.441 4.489 30 1 JIEF biogenic CC[C@H](C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1 82160160 SEJIKPBVIDIHOJ-SFHVURJKSA-N 473.577 4.240 30 1 JIEF N#CCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 82192689 PHVQZEHYZKTDDE-RSXGOPAZSA-N 483.568 4.095 30 1 JIEF COc1cccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@@H](CO)N3)c1 95878308 HYLFHJBDEFALBI-RNJDCESWSA-N 456.517 4.224 30 1 JIEF Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1 103288794 BDNNTVNLAANSTK-HZCURFCSSA-O 454.591 4.301 30 1 JIEF C=C1C[C@@H]2O[C@@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O 140549905 OZGFSWJUYGOEFE-JGDZRIMMSA-N 464.599 4.368 30 1 JIEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCCCCC1OCCO1 587880892 GAVIPKMJMZCOAK-UHFFFAOYSA-N 490.383 4.438 30 1 JIEF CCCCCCCCC(=O)NC1CCN(C(=O)[C@H]2Sc3ccccc3N(CC)C2=O)CC1 1772630564 FEBDQOTVJCLPFU-HSZRJFAPSA-N 459.656 4.372 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1c(OC)cc(OC)cc1OC)=CCC[C@@]1(C)O[C@@H]21 1857614235 KEMJLFPXBYCSIS-LKJCDWNKSA-N 484.545 4.025 30 1 JIEF C=CCN(C)[C@@H]1CCN(CC)c2c(C[S@](=O)c3nc4cc(F)c(OC)cc4[nH]3)cccc21 3778140 PZPMULSVOPOARB-XFSFLGPDSA-N 456.587 4.407 30 1 JIEF investigational C=CCNC(=S)NCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 40575619 PBODWKXGCKRGQB-MHZLTWQESA-N 457.599 4.210 30 1 JIEF CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 44156970 YGHFEWNUUXFCMW-QFIPXVFZSA-N 475.630 4.062 30 1 JIEF CCCCCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCOCC1 64549409 REPCCAPOKVCOEJ-QHCPKHFHSA-N 466.663 4.471 30 1 JIEF CCCCCCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCOCC1 64560429 GIALRWPAAZTXFA-JOCHJYFZSA-N 452.636 4.081 30 1 JIEF C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@H]2O[C@]23CC=CC(=O)[C@]13C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 96904686 CPHPTFZOHUSPRV-AUDTURPISA-N 450.575 4.168 30 1 JIEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCCO)c(OC)c1 103544655 QRHYAZNEVQWGAJ-HSBRJCCXSA-N 461.580 4.171 30 1 JIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 104072483 ONIDPYHQULDUPM-DTBMRADHSA-N 466.328 4.161 30 1 JIEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)c2)ccc1O 473114347 MXMJAIJJNOTPDT-WUXMJOGZSA-N 451.500 4.300 30 1 JIEF C=CC(=O)NCC#Cc1ccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478421 RVCHDLBBXHZIMQ-XMMPIXPASA-N 485.613 4.404 30 1 JIEF COc1cc2c(cc1OC)[C@](C)([C@@H](C#N)c1nc3ccccc3[nH]1)N(C(=O)c1ccccc1N)CC2 963158792 NVBOFYVZOCFXNF-WTYVLRPYSA-N 481.556 4.383 30 1 JIEF CC1=C2[C@H](O)C[C@]3(C)[C@H]([C@@H]4O[C@@H]4[C@@]45OC(=O)[C@@]6(CC[C@H](C)[C@H](C)[C@@H]64)CC[C@@]35C)[C@]2(C)C=C(O)C1=O 2356643058 FJLSVDHKXRFTJB-TYQXGEIWSA-N 482.617 4.266 30 1 JIEF C/C(O)=N\c1ccc(-c2nnc3ccc(-c4cccc(C(=O)N5CCN(C)CC5)c4)cn23)cc1 82082746 NJKHXETXNBAZEY-UHFFFAOYSA-N 454.534 4.059 30 1 JIEF CC(C)(C)OC(=O)NCCCCOc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 87612934 HLDKOJHQLOPKDH-UHFFFAOYSA-N 460.922 4.329 30 1 JIEF Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3c(F)cccc3F)C(=O)c3ccccc3C2=O)c1 169333533 XLGANIJWJHEWOF-UHFFFAOYSA-N 468.481 4.263 30 1 JIEF C=C1[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@@]13O[C@H]1CC(=O)OC(C)(C)[C@@H](CC(=O)OC)[C@@]12C 238735706 DPBKKUVQRJSGOO-FDEGPXLJSA-N 486.561 4.289 30 1 JIEF C/C1=C/C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)/C=C\c4ccccc4)[C@@H]3[C@H]1O)C2(C)C 238765121 BFKWILVOTONIQI-HAZIIAFPSA-N 464.602 4.497 30 1 JIEF CC(C)=C[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@@]12C 2356465021 XOFGQPJPBQOCRA-BAROARQYSA-N 488.709 4.426 30 1 JIEF C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H](OC(C)=O)C3=C(C(C)C)[C@H](OC(C)=O)C[C@]3(C)C[C@@]12O 2356799419 UKZUTXJYVYDFGT-XDPKXZBRSA-N 462.583 4.025 30 1 JIEF COc1cc2c(cc1OC)[C@@H](C(=O)Nc1cccc(C#N)c1)[C@H]1c3ccccc3CCN1C2=O 9777001 MHPGHIJTCDSJRG-JWQCQUIFSA-N 453.498 4.051 30 1 JIEF CC[C@@]1(c2cccc(Oc3cc([C@H](O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O 13523497 UUNGZSLCFUPOGA-BDYUSTAISA-N 458.562 4.456 30 1 JIEF CC[C@H](C)[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OC[C@H](C)n3cccn3)cc(C#N)c21 71334313 YDMMNXYGFXIITF-NWLBTCKQSA-N 450.539 4.473 30 1 JIEF C=CCN(Cc1ccccc1C(=O)NCc1ccccc1)Cc1ccc2c(c1C(=O)O)OCO2 95920616 GNIJPYFYNUUVOY-UHFFFAOYSA-N 458.514 4.232 30 1 JIEF in-vitro CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@]2(O)CCC3=C4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 255250626 OBDQWQCFPJHUIL-NLQXTNLWSA-N 452.591 4.348 30 1 JIEF C=CC[C@@H]1N(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3 587908360 ZWIZNUICKFMAAT-MKUPNNEXSA-N 475.928 4.064 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CCOC(=O)c1nn(C(=O)c2cccc(COc3cccc(Br)c3)c2)c(OCC)c1C#N 587877193 ZWYVDLMBDJFBKB-UHFFFAOYSA-N 498.333 4.360 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)ncc(Br)c1Cl 587880857 BJGMSXUVWOEYKJ-UHFFFAOYSA-N 476.541 4.213 30 1 JIEF CO[C@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]132 2356639819 FKDPGSFHKKGFDE-WUIURMSDSA-N 482.617 4.275 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)[C@@H]2C(=O)C[C@H](c3ccoc3)[C@]21C 2356656869 MTGWPMIDAOGMDB-HCUNMRMHSA-N 468.590 4.469 30 1 JIEF C/C(O)=N\c1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCCC[C@H]4C)c(=O)c3c2C)c1 2922410 AYIRJXXTQQKLHC-CQSZACIVSA-N 481.578 4.028 30 1 JIEF CNC(=O)c1ccc(-n2c(=O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c3ccccc32)cc1F 84603196 FPWNPWFPBOTDOJ-UHFFFAOYSA-N 454.383 4.171 30 1 JIEF COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)C3CC3)c(Cl)c2)cc1 95571828 VEWKAMQFMAYRIS-UHFFFAOYSA-N 495.967 4.214 30 1 JIEF COc1ccc(/C=C/C(=O)[C@@H]2C(=O)N[C@]34CCCC[C@@H]3[C@H]2c2ccccc2O4)c(OC)c1OC 100289177 WQCRFCLGTXGPFY-SCIOEKNNSA-N 463.530 4.103 30 1 JIEF CC1(C)C(=O)NC2=C1C(=O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc12 587347693 MGSMKLBAQABYSW-RBTNQOKQSA-N 469.468 4.236 30 1 JIEF O=C(O)COc1c(Cl)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877939 VXWWGHNXIAKZDN-UHFFFAOYSA-N 461.128 4.474 30 1 JIEF COCCSC1=C(C)[C@]2(c3ccccc3C1=O)c1c(Cl)ccc3c1CCN2[C@@H]3C(=O)O 962576258 STNLJQZEQDFCHZ-RDPSFJRHSA-N 455.963 4.431 30 1 JIEF CC(=O)c1ccc2c(c1)[C@@](C)([C@H](C)Sc1ncc(C#N)cn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618733 FGJJLNDEZUIVTE-PCKXHRCSSA-N 496.589 4.193 30 1 JIEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C/C=C/I 25997973 LPVAVQLDCHMXRG-ZZXKWVIFSA-N 463.197 4.073 30 1 JIEF COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)[C@@H](c3ccccc3)C2)cc1OC 29128393 HMQNKBNMTRXWDF-RUZDIDTESA-N 497.599 4.389 30 1 JIEF C=C1C[C@@H]2OC(C)(C)[C@H]3CC(=O)[C@]4(C)[C@H](CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@@H]6O[C@@]654)[C@@]23CO1 85643572 NHUVXKZYVPSTNG-QUBFNDPJSA-N 468.546 4.125 30 1 JIEF biogenic,in-vitro N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccc5)CCCCN4[C@H]3CO)cc2)cc1 95875764 OLVQWYVGUXLOFL-UNRZKBSHSA-N 465.597 4.219 30 1 JIEF CC1(C)CC=C(c2cc([C@@H]3C[C@]4(CO)CC[C@](CO)(C3)O4)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 100619439 SVOYJTLJHABSCE-SDINYANESA-N 490.604 4.277 30 1 JIEF N#C[C@H]1C[C@@H](OC(=O)Nc2ccccc2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 222982500 YLOXLZOPDNRMAY-MFMILTCTSA-N 462.485 4.347 30 1 JIEF CCCC#Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1 299828551 QMTNXMVVCCWUFO-YZKBGIJPSA-N 498.572 4.152 30 1 JIEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1 586960201 WMRZXFGOQOKVJB-UHFFFAOYSA-N 492.903 4.482 30 1 JIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cc(OC)ccc1OC 621441632 NMSJEVFODZJGNH-HTYFPPMKSA-N 457.523 4.109 30 1 JIEF CCc1cc2c(cc1NC(=O)N1CC(N3CCOCC3)C1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653768979 UMLDQPBOEPOOON-UHFFFAOYSA-N 497.599 4.021 30 1 JIEF CCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 104006813 CYTHJYXFWQQXBU-BPPIFWRYSA-N 470.525 4.426 30 3 JIEF C=CCOC(=O)NCCSc1nc2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])o3)cc2s1 38198125 OWRWUUBJYJBZLX-QPJJXVBHSA-N 474.520 4.454 30 1 JIEF CN1CCN(CCC(=O)Nc2ccc3c(C#N)cnc(Nc4cccc(Br)c4)c3c2)CC1 66251855 NUEIZCVGJKOLIS-UHFFFAOYSA-N 493.409 4.189 30 1 JIEF C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2 211528093 RRHVEVXCJTVPTQ-KRWDZBQOSA-N 461.516 4.111 30 1 JIEF C=C1[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 299827349 ZBHRERABGSTQPS-ARBGMGSWSA-N 456.579 4.375 30 1 JIEF O=C(O)/C=C\c1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c(F)c1 587894249 WGXVSWLUTCVSIR-YWEYNIOJSA-N 472.303 4.126 30 1 JIEF CCCCCNS(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896723 NBRHORURABJNSE-UHFFFAOYSA-N 467.418 4.172 30 1 JIEF CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1cc(Br)cc([N+](=O)[O-])c1O 1857748797 YMDMHKSJWIWQSV-MRXNPFEDSA-N 479.327 4.230 30 1 JIEF COc1cc(O)cc(CC(C)=O)c1C[C@H](C)C(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@@H](C)[C@H](C)O 2356700580 BGHJKGLKXACHPT-PLWAMTLXSA-N 458.595 4.395 30 1 JIEF CCN1CCN(CCC/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)CC1 20154148 ZKTPNTHYMTWFGA-KAYWLYCHSA-N 487.648 4.073 30 1 JIEF CC(C)(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1F)[C@H](O)C(F)(F)F 205072348 GGBHZHPMOABWPY-ZINOCKGTSA-N 467.467 4.320 30 1 JIEF CCNS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587891701 MBQQKYYASMUVSH-UHFFFAOYSA-N 493.334 4.021 30 1 JIEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cccc(OC(F)(F)F)c4)ccc23)cc1 1857753693 XQIUCBUCSPQEJO-UHFFFAOYSA-N 456.380 4.500 30 1 JIEF CCCCCCCCCCCCC[C@H](O)CCC[C@@H](CC(=O)OC(CO)CO)OC(C)=O 2356540054 KHVAXYUPTJGDTJ-GOTSBHOMSA-N 460.652 4.437 30 1 JIEF CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C#CCO)cc2C(F)(F)F 13471156 MVCDTDJOWSBHKB-HHHXNRCGSA-N 496.529 4.127 30 1 JIEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1 13761137 NOQNVSWPAYLUMZ-UHFFFAOYSA-N 477.973 4.358 30 1 JIEF C=C[C@@H](c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 36184697 RAIFAMGTXAXRQZ-QHCPKHFHSA-N 490.007 4.224 30 1 JIEF CCCc1ccc(CON=C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 49110413 MGQKQXHHBNFHJC-AREMUKBSSA-N 483.563 4.065 30 1 JIEF CC[C@H](O)[C@@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)/C(O)=C1\C(=O)CNC1=O 100303440 WIRHXGKLHQEIEM-JHOUCGDVSA-N 485.665 4.259 30 1 JIEF in-vitro CC(=O)c1ccc(N/C=C2\C(=O)c3ccccc3[C@@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)cc1 962907848 JIIBAUMSUKPUQK-SJTZTZPTSA-N 456.473 4.063 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)[C@@H](O)[C@H]4O[C@]43[C@]12C 1772575648 MBWALHHXWILUGG-FKJVUSIGSA-N 470.606 4.213 30 1 JIEF CO[C@@]1(c2nc(C)c(-c3cc(C(=O)N4CC(c5ccc(C#N)cc5)C4)ccc3C)[nH]2)CCCOC1 1772623289 IDOYYOTUCZJJHD-NDEPHWFRSA-N 470.573 4.457 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356569136 IZNYGGIUGIZTBU-HKDMWNADSA-N 452.591 4.158 30 1 JIEF C=C1[C@H]2C[C@@H]3OC(=O)C=CC=C[C@H]([C@H](C)O)OCCC(C)=CC(=O)OC[C@]4(CCC(C)=C[C@@H]4O2)[C@@]13C 2356731548 QRZOAFBSHUOELI-DDDWMISHSA-N 498.616 4.130 30 1 JIEF O=C1c2ccccc2[C@@](OCC#CCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66111915 XNNCRNSRGHHNHI-VWLOTQADSA-N 462.889 4.118 30 1 JIEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N(C)Cc2ccccc2)CC1 96209983 NHMDUJNJQYQPNF-NSOVKSMOSA-N 467.617 4.362 30 1 JIEF COc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1ccc(C#N)cc1F)c(=O)n3C 113239247 OWYBZTPAVYCTNK-UHFFFAOYSA-N 454.461 4.476 30 1 JIEF CN(CC1CC1)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1 221889631 OCWJSYYDZIUGRH-ZTNFWEORSA-N 460.504 4.320 30 1 JIEF CN(C)c1cccc2c(S(=O)(=O)NCc3cccc(/N=C(\N)c4cccs4)c3)cccc12 223076055 YSPPDLALTXBIPC-UHFFFAOYSA-N 464.616 4.483 30 1 JIEF N#Cc1ccc([C@@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(=O)N2CCC2)cc1 299835813 MAAIYZJSIBUOTJ-XMMPIXPASA-N 494.473 4.410 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc2c(cc1Br)OCO2 587876754 LONAPWLVSDTEQM-UHFFFAOYSA-N 455.135 4.389 30 1 JIEF CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1 13804458 FQIDOJKNRAGLEI-UHFFFAOYSA-N 467.611 4.279 30 1 JIEF CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)N2CCc3ccccc3C2)sc2c1CCC(C)(C)C2 28565622 WVYQOPABODMAJM-UHFFFAOYSA-N 491.635 4.069 30 1 JIEF COc1ccc([C@H]2CC(=O)N([C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)C2)cc1OC1CCCC1 29415153 ZBWMHPXPSIOXHC-PIVNMMCNSA-N 476.573 4.477 30 1 JIEF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCC#N)cc1 82197423 CIUUEJBCTMVWFH-HUUORHFMSA-N 473.617 4.472 30 1 JIEF C/C(=N\OC(=O)CN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 84688549 VRZQQZLZAOWCJF-ARYUXDKJSA-N 456.627 4.386 30 1 JIEF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4c(C#N)cccc43)C(F)(F)F)cc12 101403521 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CC[C@H](O)[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CCC[C@H](O)C=C[C@H]1C 2356653264 ACULRNJHOWOWRS-HADSVRJPSA-N 464.643 4.089 30 1 JIEF Cc1cc(Br)ccc1SCC(=O)OCC(=O)[C@H](C#N)c1nc2ccccc2[nH]1 13163179 LVUPKEFNVNQNJF-AWEZNQCLSA-N 458.337 4.146 30 1 JIEF C=CC[C@H]1C(=O)N(S(=O)(=O)c2cccc3ccccc23)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]21 13781266 TVSPRIRMHVAWPW-CUYJMHBOSA-N 490.581 4.343 30 1 JIEF O=[N+]([O-])c1cc2c(cc1/C=N\Nc1nc(Nc3ccccc3)nc(Nc3ccccc3)n1)OCO2 33909380 DONLEWNHMMOKBG-CFRMEGHHSA-N 470.449 4.442 30 1 JIEF COCCOc1ncccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(SC)cc1 96176508 UIPSCXWRWAEAPD-LJQANCHMSA-N 456.564 4.344 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]32C)C1 255287762 ZTEVDTFJUUJBLP-PITNHPGLSA-N 454.607 4.381 30 1 JIEF O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 299859588 IHZJNNDBZFYHQA-URPWPPKMSA-N 474.991 4.098 30 1 JIEF 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CC(C)(O)[C@@H]1CC[C@H]([C@@H]2CC[C@]3(C)C4=C([C@H](O)C[C@]23C)[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC4=O)[C@@H]1O 2356407010 NCMHHGGEBVBXDI-GJOGTTQPSA-N 488.709 4.404 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356453480 ZRJOVYPUBHQEES-UBZSJVONSA-N 454.607 4.428 30 1 JIEF CCCCCCCCCC1=C(C(=O)OCCCCCCCNC(=N)N)[C@@H]2CCCN2C(=N)N1 2356817555 DMFUZYSAZOJANQ-NRFANRHFSA-N 462.683 4.360 30 1 JIEF CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)[C@@H](CC(C)C)NC(=O)c1ccc(C#N)cc1 13782772 QHHNMKXTGJUMHK-BJKOFHAPSA-N 477.605 4.020 30 1 JIEF C=C(C)[C@H](C[C@@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12)OC(C)=O 36413458 SZTGVAKQVBJJHW-JWUBWUGASA-N 476.566 4.139 30 1 JIEF CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N\OC)[C@@H](C)CS4)c(N)cc2C1 49035037 JLOPDWOECAJQAV-KPFLDBPXSA-N 468.623 4.090 30 1 JIEF CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2C(=O)O)CC1 96272933 XQKDYHDILSOXNK-UHFFFAOYSA-N 462.941 4.057 30 1 JIEF CCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OC[C@H](N)C(=O)O 169629228 OKDHAHLLVBYLHA-RTWAWAEBSA-N 483.583 4.391 30 1 JIEF COc1nc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C1=CCNCC1 219359859 SLCMXEFQPWEZOR-UHFFFAOYSA-N 484.560 4.097 30 1 JIEF C[C@@]12CCCC3=CO[C@]4(CCC5=CC(=O)OC5)[C@]5(C)C#CCCC(=O)O[C@@H](C5)[C@]31[C@@]4(C)[C@@H](O)CC2 2356769568 INQPJGJUDIOTAV-FJLOGUAISA-N 480.601 4.359 30 1 JIEF Cn1cncc1CN1C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 582109 HLZAMOBHOGVCHD-VWLOTQADSA-N 497.624 4.114 30 1 JIEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccccc4F)C[C@H]2C3)c1 28649802 WNGJPPISYOJSKE-IILZIBOQSA-N 462.569 4.108 30 1 JIEF Cc1cncc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1 103278217 KITBYKJLSNGKPT-HBUOLCFLSA-O 465.618 4.103 30 1 JIEF C=C(Br)CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 195340598 DLPVJOABBWHGLU-TWMKSMIVSA-N 490.179 4.309 30 1 JIEF C=C1[C@@H]([C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccco3)OC(=O)[C@@H]3O[C@@]132 238752038 YVVFWLGQYMTNKT-AATGBACDSA-N 472.578 4.354 30 1 JIEF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)nc(C#N)c3[nH]2)C[C@H](C)O1 586968519 PHWKLQRMIBVITF-STQMWFEESA-N 465.970 4.332 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)cnn1-c1cccc(Cl)c1 587889883 DJCZUZMCGYWCFZ-UHFFFAOYSA-N 462.720 4.241 30 1 JIEF COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 2356411145 IRLBNXYBLLPCSS-WKFAIGSTSA-N 488.621 4.288 30 1 JIEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@](C)(O)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O 2356411613 UPCGWWQEYSWYOT-DLEVHEOOSA-N 486.649 4.483 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNc3ccc4cc[nH]c4c3)C(=O)C[C@H]1C)C2=O 2356683602 ANWUZHIXKPGCPW-XELLLNAOSA-N 480.904 4.326 30 1 JIEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(C(=O)c2ccccc2)cc1 28529815 LJEZDKPQCOVDGP-UHFFFAOYSA-N 478.556 4.220 30 1 JIEF 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C=C1[C@H]([C@@H]2C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@H](OC(C)=O)C[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 2356636387 GQARDYJAWJOMJY-IHUFJGORSA-N 482.573 4.379 30 1 JIEF CCCCCC=CC[C@]12C=C(Cl)C(=O)[C@@H]1[C@H](OC(C)=O)[C@@H]([C@@H](CCCC(=O)OC)OC(C)=O)O2 2356672905 BLNQJONHRXMQBH-MWHFROCSSA-N 499.000 4.179 30 1 JIEF C=CCCN([C@H](CC(C)C)C(=O)OC)S(=O)(=O)c1cc(Br)ccc1Br 13659625 JSYAKOBDFPUMHV-OAHLLOKOSA-N 497.249 4.366 30 3 JIEF C=CC1=C2C=C(C3CC3)N(Cc3ccc4c(c3)OCO4)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O 13817678 ZQEMALXWGJXKBS-NDEPHWFRSA-N 485.492 4.252 30 1 JIEF CC1(c2nc(-c3cc(F)cc(NS(C)(=O)=O)c3Cl)c(-c3ccnc(NCCC#N)n3)[nH]2)CC1 116344650 HBFGDBZADKPXLP-UHFFFAOYSA-N 489.964 4.075 30 1 JIEF CN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O 224564202 MGDDWHPRKDPLAX-NRFANRHFSA-N 471.485 4.129 30 1 JIEF COc1c(Br)cc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877657 QUKYENGGVOLTLK-UHFFFAOYSA-N 472.122 4.383 30 1 JIEF CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[nH]5)c4)CC3)CCC2)CC1 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C/C1=C/[C@@H]2[C@H](C/C=C(/C)[C@H](O)[C@@H]3[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 169307279 BFKWILVOTONIQI-NATWLUDHSA-N 464.602 4.497 30 1 JIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc(C(F)(F)F)c2)CC1 205032765 QFAZMYOHCSISHN-UHFFFAOYSA-N 487.461 4.188 30 1 JIEF NC(=S)Nc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893085 SXBIJNGYCWMZFM-UHFFFAOYSA-N 460.308 4.378 30 1 JIEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@H]1c1ccc(C#N)cc1C(N)=O 1772587393 ONXOBCZMPMPASJ-FQEVSTJZSA-N 456.424 4.152 30 1 JIEF CC(C)=CCCC(C)=CCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 1857622494 HLJKMMPNBJAFSQ-JVVFUNCVSA-N 494.632 4.005 30 1 JIEF COc1ccccc1-c1nc(S[C@@H](C(N)=O)c2nc(-c3ccccc3)cs2)nc(O)c1C#N 1857638427 SPIOGVHFVXKWJD-IBGZPJMESA-N 475.555 4.172 30 1 JIEF C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C[C@H]12 2356331981 XOSSQCKBQAOHEZ-JXLGDSHESA-N 480.598 4.096 30 1 JIEF C/C(O)=N\c1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCCC[C@@H]4C)c(=O)c3c2C)c1 2922412 AYIRJXXTQQKLHC-AWEZNQCLSA-N 481.578 4.028 30 1 JIEF CC(C)C[C@@H](N[C@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N 28523832 RSIVRPBUNKODPD-DNQXCXABSA-N 487.570 4.011 30 1 JIEF C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1 29226469 JKTJOHWXAHGOJM-WCYRKSIYSA-N 465.594 4.103 30 1 JIEF COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCC(C)C 36284548 ZPCJCDIJZUAMGF-UHFFFAOYSA-N 450.352 4.083 30 1 JIEF CN(CCO)c1cc2c(cc1C#Cc1ccc(F)cc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2 101140914 CHIPHPDGPBIINM-UHFFFAOYSA-N 493.542 4.303 30 1 JIEF CO[C@@](c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1cccnc1 118358318 SBAYMTVTDKLVGQ-MHZLTWQESA-N 461.562 4.206 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)NC2CCCC2)cc([N+](=O)[O-])c1 587882788 MKJUWEDMKDIAFB-UHFFFAOYSA-N 474.344 4.284 30 1 JIEF CCOc1c(OC)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(C(=O)OC)[nH]c12 587888388 LVZFYNBHZULNDF-UHFFFAOYSA-N 489.355 4.379 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)nnc1Br 587890581 MYNZCZOSGHXUPR-UHFFFAOYSA-N 477.971 4.019 30 1 JIEF CCOC(=O)C(CC(=O)N1CCN([C@H](C#N)c2cccnc2C)CC1)(c1ccccc1)c1ccccc1 13833198 QTAOPXCZAASSDE-HHHXNRCGSA-N 496.611 4.038 30 1 JIEF C=C1C[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(OC(=O)CC)C(=O)SCF 27200984 PVPYHUCDACSFOK-ZCCHTWKOSA-N 480.573 4.402 30 1 JIEF C=CC[C@@]12N=C(c3ccc(OCCCO)cc3)O[C@@H]1c1ccccc1CN(C(=O)c1ccccc1)C2=O 36375939 IDUWHWACVFDONP-PDDLMNHVSA-N 496.563 4.463 30 1 JIEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 96176628 GZVHJQRZKSTEQE-QFIPXVFZSA-N 477.517 4.195 30 1 JIEF O=C1C(Cl)=C(Nc2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C(=O)c2ccccc21 473154207 FGSXOYMUOWJCSL-UHFFFAOYSA-N 478.957 4.375 30 1 JIEF C=CCn1cc([C@@]2(c3cc(F)ccc3O)CC(=O)c3ccc(O)c(CCC)c3O2)cc(C#N)c1=O 587469232 YSEOBUMESJDNAS-HHHXNRCGSA-N 474.488 4.318 30 1 JIEF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C#Cc5ccccc5)[nH]c4c3)cc2)CC1 587953363 IYXBJEFLUARLRB-UHFFFAOYSA-N 463.585 4.005 30 1 JIEF O=C(C[C@]1(C(F)(F)C(F)(F)F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccco1 962961468 RYPCWLOGEHNFBK-QFYYESIMSA-N 473.728 4.476 30 1 JIEF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/Cc2ccc(C)cc2)C(=O)[C@@]31C 2116669 SJEYSECKMIIUIN-YHAMSUFESA-N 460.534 4.066 30 1 JIEF biogenic COc1cc(Cn2c(CCc3ccccc3)nc3cc(CCC(=O)NO)ccc32)cc(OC)c1OC 40393437 PUOYVRKIQWZKMS-UHFFFAOYSA-N 489.572 4.334 30 1 JIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(S(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12 45387649 HAYBNIARWRGYIC-GQCTYLIASA-N 492.649 4.246 30 1 JIEF C#CCNS(=O)(=O)c1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 142321227 OQGBOBFPTYBFMG-OAHLLOKOSA-N 463.588 4.146 30 1 JIEF C[C@@H](COC(=O)N1c2ccccc2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C/C#C[C@H]14)S(=O)(=O)c1ccccc1 169301027 RIHYKJIVPKDKGD-RPXVQLENSA-N 499.588 4.215 30 1 JIEF C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2cc(OC)c(OC)c(OC(C)=O)c2)c(OC)c1 238731664 KHHZZNSGDVLSMZ-MYYSRTQBSA-N 488.533 4.447 30 1 JIEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H]2C=C[C@@]1(Br)[C@@H]1C=C(Br)C(=O)[C@H]12 587461835 ZJCQVNKDIHWYDL-CSOWURJXSA-N 494.179 4.476 30 1 JIEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1 587909562 UQMFQYKMPLZRME-UHFFFAOYSA-N 472.929 4.109 30 1 JIEF COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)c2ccccc2[C@]12NCCc1nc3ccccn3c12 962983588 LMQPULGYGUNKBO-DIQKFAEUSA-N 474.520 4.271 30 1 JIEF Cc1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1S(C)(=O)=O 1772578664 BIKFFAGSXRWDDF-OAQYLSRUSA-N 489.475 4.445 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNc3cc(F)c(F)c(F)c3)C(=O)C[C@H]1C)C2=O 2356739692 UHJFGNXOVCDMIW-XQHREBAHSA-N 495.837 4.262 30 1 JIEF COc1c(C)cc(O)cc1C=C[C@](C)(O)CC(=O)C=C(C)CCC[C@]1(C)O[C@H](C(C)(C)O)CC1=O 2356789392 DGAUESRZFYWSGH-WIRXVTQYSA-N 488.621 4.437 30 1 JIEF CO[C@@H]1[C@@H](O)c2c3c(c(O)c(C(=O)/C=C/c4ccc(O)cc4)c2OC1(C)C)C=CC(C)(C)O3 13436864 LJHGFVOYNHBEEI-JSICGULGSA-N 452.503 4.398 30 1 JIEF CCOc1cc2c(cc1O)/C(=N\NS(=O)(=O)c1ccc(C)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 31871581 YEFYZUYMZYEVNF-CBUUZNDBSA-N 498.645 4.456 30 1 JIEF C#Cc1cccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(CN5CCCC5)cc4)sc4ncnc2c43)c1 146780550 FMFFEKJMFLPAJY-UHFFFAOYSA-N 494.580 4.153 30 1 JIEF CC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H]3O[C@@]23[C@@]2(CO)CC[C@H](O)C[C@]12O 253671142 HDUDIWVTPSZRBL-GQBFRJEWSA-N 490.681 4.149 30 1 JIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)c1cc(C#N)ccc12 587846161 UFEMVXBYOGEPQE-JCQPUDPBSA-N 483.362 4.432 30 1 JIEF CN1CCN(c2cc(Cl)ccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587878650 NWYDEYHHQRYIBO-UHFFFAOYSA-N 450.797 4.109 30 1 JIEF CCCCCCCCCCCC[C@@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(=N)N 2356787591 BNADJDRUXPUHRQ-FQEVSTJZSA-N 462.683 4.360 30 1 JIEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 19727435 NQMBTLBWQQMNOX-KDDSMDLGSA-N 471.550 4.499 30 1 JIEF CCO/C(O)=C/C=C(C(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)/C=C/c1ccc(O)c(OC)c1 44032016 QXUJYWVFWHLEEA-BEWJZWHESA-N 466.486 4.342 30 1 JIEF N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)Cc3cccc4ccccc34)CC2)cc1 66111599 FEBNPOKNMRYENO-UHFFFAOYSA-N 463.585 4.233 30 1 JIEF N#CC1(C#N)[C@H](c2ccccc2)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])[C@@H]1c1ccco1 103170693 VWVVSMQIUKJARO-GMAHTHKFSA-N 486.919 4.464 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H]2O[C@H]42)C1 119244801 ZTEVDTFJUUJBLP-CHXWRZRKSA-N 454.607 4.381 30 1 JIEF in-man CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 256518198 ZTEVDTFJUUJBLP-DPFOYABUSA-N 454.607 4.381 30 1 JIEF endogenous,in-man C[C@H]1CN(c2nc(SCCc3ccc(NC(=N)N)cc3)c(C#N)c3c2COC(C)(C)C3)C[C@@H](C)O1 299871152 XXHWKIODTVVZDP-CALCHBBNSA-N 494.665 4.058 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Br)c2c(c1)OCO2 587876932 QLQRCWGKYDSARC-UHFFFAOYSA-N 455.135 4.389 30 1 JIEF COC(=O)c1cc(F)c(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587891607 CDGOLRAZAMEBTO-UHFFFAOYSA-N 473.125 4.392 30 1 JIEF C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4C)ncn3)CC2)c2cc[nH]c2c1=O 1772618457 GJBBBRFPZKSWPQ-UHFFFAOYSA-N 482.588 4.022 30 1 JIEF C=C1CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@H]6[C@](C)(C[C@@H](O)[C@@H](O)[C@@]6(C)CO)[C@@H]5C=C[C@@]4(OC2=O)[C@H]3[C@@H]1C 2356404222 HLWDMMIQURLSMY-HUKXFGKOSA-N 484.677 4.404 30 1 JIEF COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)N3CCN(C4CCCCC4)C[C@@H]3C)cc2)cc1 22924560 ZZGCDZZIMASOAY-RXFWQSSRSA-N 467.635 4.431 30 1 JIEF N#Cc1ccccc1N1CCN(C2CCC(NC(=O)c3n[nH]c4cc(C(F)(F)F)ccc34)CC2)CC1 45194010 RCJIZFZERQIEIW-UHFFFAOYSA-N 496.537 4.317 30 1 JIEF O=C(NCCCC/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1O 45365365 RGQIWAWITLVOOT-SRZZPIQSSA-N 470.161 4.252 30 1 JIEF O=C1C=Cc2cc3c(c4ccc(O)c1c24)C1(Oc2cccc4cccc(c24)O1)[C@@H]1C(=O)C=C[C@]31O 48998316 FILDGUAQQYKJCM-IZLXSDGUSA-N 460.441 4.489 30 1 JIEF biogenic CC1(C)C(=O)C(Cl)=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O 100077628 CWGHGLXCBRDJKD-IBGZPJMESA-N 487.947 4.127 30 1 JIEF O=C1/C(=C/c2cccc3ccccc23)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 100823522 LDINXOXSKGHJMD-AJVFXXRRSA-N 479.576 4.372 30 1 JIEF CC[C@H](C)Sc1sc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c(-c2ccc(Cl)cc2)c1C#N 103301104 RFCPKLOXWHSLMZ-NHYWBVRUSA-N 480.011 4.279 30 1 JIEF Ic1cnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586909848 JQIMIZZTVBTRAX-GOSISDBHSA-N 453.324 4.212 30 1 JIEF Cc1cc2c(cc1Cl)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)[C@H](C=O)C(=O)O2 587700928 UFLNXHJYXWDXPM-MZJFNTNISA-N 452.707 4.062 30 1 JIEF COCCNC1=C(Cl)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587705039 LSEPGJSUTYHGJV-IPQOISQHSA-N 479.777 4.249 30 1 JIEF Cc1c(F)ccc2c1[C@](CB1OC(C)(C)C(C)(C)O1)(c1ccc(S(C)(=O)=O)cc1)NCC2 962085925 BCHFWCNUDIYZAL-DEOSSOPVSA-N 459.392 4.019 30 1 JIEF COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC(C(=O)C(F)(F)F)=C(C)O2)cc1O 1772642167 WUWCAODMEJHPAX-JOCHJYFZSA-N 468.424 4.496 30 1 JIEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccncc4)CC3)s2)cc1 1857763249 BUDAOKBNLHVHBO-OAQYLSRUSA-N 489.597 4.266 30 1 JIEF CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@@H]2[C@H]1C=CC=CC=CC(=O)OC 2356746077 SCNDZQCHKPQURO-OPDONVFLSA-N 470.606 4.464 30 1 JIEF CC[C@@H]1C[C@@H]2C[C@H]3[C@H](CC[C@H]4C=CC(=O)C5=C(O)[C@@H](CCCNC(=O)C=CC[C@H]43)NC5=O)[C@@H]2[C@H]1C 2356785704 ANFXMIVXYZIEPV-RDKJJJIZSA-N 480.649 4.239 30 1 JIEF CC[C@@H]1C[C@@H]2C[C@@H]3C=CC=CC(=O)NCCC[C@H]4NC(=O)C(=C(O)C=CC=CC[C@@H]3[C@@H]2[C@@H]1C)C4=O 2356840197 MONDIPJFMDTDAR-JQNSNXHSSA-N 478.633 4.325 30 1 JIEF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1 29570491 DHMHJSLNCAYKRH-LQMIEZOTSA-N 488.606 4.455 30 1 JIEF COc1c(O)cc2c(c1CO)C(=O)C=C1[C@@]3(C)CC[C@@]4(C)[C@H](O)C(=O)[C@H](C)C[C@H]4[C@@]3(C)CC[C@]12C 40847438 IZDJSAJVSZKIGM-UXFWJREPSA-N 482.617 4.466 30 1 JIEF CO[C@](c1ccc(F)cc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1 118354488 YRHJCHAZHFXBBF-MHZLTWQESA-N 479.552 4.345 30 1 JIEF O=C1C(Nc2ccc(Br)cc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21 141472410 CXZJXXYQZVFJLC-UHFFFAOYSA-N 483.343 4.130 30 1 JIEF N#Cc1c(O)nc2c(c1-c1ccc(C(=O)NS(=O)(=O)c3ccccc3)cc1)COc1ccccc1-2 299861248 HZKUYXWZDVIXQH-UHFFFAOYSA-N 483.505 4.004 30 1 JIEF CN1C(=O)C[C@@H]2CN[C@@](CCc3ccccc3)(c3ccccc3OC[C@@H]3CO3)c3cccc1c32 963016019 BWGVFSGXSJAYSY-BXOOBUKZSA-N 454.570 4.394 30 1 JIEF COc1cc(-c2nn(CCC#N)cc2[C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)ccc1OC(F)F 963022825 HUCIWXHUCYVDBW-CPJLOUKISA-N 493.514 4.216 30 1 JIEF C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@](C)(COC(=O)C(C)C)[C@H](OC(C)=O)C[C@@H]4C[C@@]2(CC1)[C@@]34OC 2356334519 IMMBKEZORZIMKF-UJJKJTJISA-N 472.578 4.226 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356567841 BJCBNXAAGNGSEA-HKDMWNADSA-N 452.591 4.158 30 1 JIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@H](OC(C)=O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356578290 LYCUXBSMEHKLCL-ZBXALZEISA-N 474.638 4.146 30 1 JIEF CO/N=C/c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br 45193667 AOOXALIENHMAFY-WYMPLXKRSA-N 463.401 4.233 30 1 JIEF C=C1CC[C@H]2[C@H](C=C(C)C(=O)[C@@]3(OC(=O)/C=C/c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C 253684916 SXGKGXOUXRBQMQ-VDRZTAMYSA-N 464.602 4.497 30 1 JIEF COCCNC1=C(Cl)C(=O)c2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587706550 QIMVWTVBXXQGOY-VERVWZFWSA-N 479.777 4.249 30 1 JIEF COC(=O)c1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1C 587877060 SWIIRMZCIYGUMI-UHFFFAOYSA-N 484.177 4.144 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C(C)=C/c1cc(OC)ccc1OC)=CCC[C@@]1(C)O[C@@H]21 1857573231 FICNJHCVNUNHOC-IIWWUPOZSA-N 468.546 4.406 30 1 JIEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)CC1 13833234 GNVBBCNPKCDRQD-SXOMAYOGSA-N 497.599 4.157 30 1 JIEF CCN(CC)CCOc1ccc(CC[C@@H](Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1 34851724 UNOIUBNRWWBQDJ-QFIPXVFZSA-N 466.578 4.119 30 1 JIEF C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@@]2(C)[C@@H]3C[C@@H](O)[C@@H]4C(=C[C@@]3(O)C[C@@H]12)C=CC(=O)OC4(C)C 49780295 SJCQJLRZUFTNFT-IHRMUONJSA-N 494.628 4.343 30 1 JIEF CC(C)CN(c1ccc([C@@](O)(C#Cc2cncn2C)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84687456 WIPLZYJMGYWIBT-QHCPKHFHSA-N 491.535 4.073 30 1 JIEF Cc1cc(C(=O)N(C)C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1 96271591 RIKHVBSKPOGBAX-UHFFFAOYSA-N 470.938 4.210 30 1 JIEF COc1ccc2nc3c(c(NCCCNC4=CC(=O)c5c(O)cccc5C4=O)c2c1)CCCC3 299821044 JNVJRXXMPRWOIZ-UHFFFAOYSA-N 457.530 4.183 30 1 JIEF CC(=O)c1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1C(=O)O 587886861 RQNMEUSPVSTEEC-UHFFFAOYSA-N 455.297 4.153 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356573098 ZTEVDTFJUUJBLP-WOFJBDOUSA-N 454.607 4.381 30 1 JIEF Cc1ccc2oc(=O)c(C[C@H](CCc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1 34852490 GOUYMPANMMVPFE-QFIPXVFZSA-N 478.589 4.263 30 1 JIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)O[C@@H](O)[C@H]4O[C@]43[C@]12C 49881531 WVWLZJICFMEPEX-FKJVUSIGSA-N 488.621 4.368 30 1 JIEF CN1CCC(c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)CC1 95582952 SLKIBDHEKKQXIW-UHFFFAOYSA-N 466.538 4.495 30 1 JIEF O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2)cc1)NO 169311359 UINQGFWPGUZSGN-VRBZIXIWSA-N 483.568 4.426 30 1 JIEF CC(C)=CCc1c(O)ccc2c(C[C@@H]3NC(=O)C4=C(NC3=O)C(=O)CC[C@@H]4CC=C(C)C)c[nH]c12 238785867 NGQHQXSBYFBPOA-UWJYYQICSA-N 475.589 4.129 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Nc1ncnc(Nc3ccc(C#N)cc3F)c1[N+](=O)[O-])C2 1772616278 KHDPLXJUOAAQAR-HZPDHXFCSA-N 483.504 4.482 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 2356401583 JNVAHMSLSQXLSL-NFROOHGWSA-N 472.626 4.148 30 1 JIEF C=C1C[C@H]2C=C(C)C[C@@H]([C@@H](O)NC(=O)C=CC=CC)OC(=O)C=CC=C(C)CC(=O)C=CC[C@@H](C1)O2 2356456692 NJZJMJVVSZTAGX-KPARNRDPSA-N 495.616 4.327 30 1 JIEF CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 13797361 JWTZXWCNQFZKDO-HSZRJFAPSA-N 478.595 4.166 30 1 JIEF CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1/C(O)=N/S(C)(=O)=O 40403417 RJTZTNJDJLXFEL-VWLOTQADSA-N 496.629 4.271 30 1 JIEF COc1cccc(-c2cc(CO)cc3cc([C@](O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1 40901436 PBRQCWRYSWNUKC-NDEPHWFRSA-N 465.509 4.490 30 1 JIEF CCC#CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084658 VXFOOQOFKCNDNP-OAQYLSRUSA-N 492.553 4.059 30 1 JIEF N#CCCN(CCC#N)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc([N+](=O)[O-])cc1 82148372 RNYRLQHHVICUSR-UHFFFAOYSA-N 461.526 4.314 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(F)cc1-c1cn[nH]c1 95584197 CIZYRDHBWVMCGP-UHFFFAOYSA-N 476.902 4.185 30 1 JIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)c1ccccc1 587918371 OWIIEQFBPKVPHS-UHFFFAOYSA-N 455.919 4.272 30 1 JIEF C#CCOC(=O)C1=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc2[C@@H]1C[C@H](O)c1ccccc1 653688551 PXVZZARCTMTAMB-DQEYMECFSA-N 485.536 4.317 30 1 JIEF COc1cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc(OC)c1OCC(=O)O 963192370 QTTXWTJTDPIQSN-NVQXNPDNSA-N 458.514 4.380 30 1 JIEF C/C(=C\[C@H]1C[C@H](C)C(=O)O1)[C@H]1C[C@@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 1857608029 DBCOZDMIVDWFEY-JPELUSTASA-N 496.644 4.340 30 1 JIEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O 2356594368 SAMXBYLRDCRTCV-BZQUYTCOSA-N 475.969 4.450 30 1 JIEF CC[C@H](C)C=C(C)C=CC(O)=CC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C[C@@H](C)O)OC=C3[C@H]12 2356698088 FRERSNXTZNXIGN-JVAIXKDASA-N 468.546 4.172 30 1 JIEF C=CCN(C)[C@H]1CCN(CC)c2c(C[S@@](=O)c3nc4cc(F)c(OC)cc4[nH]3)cccc21 11687380 PZPMULSVOPOARB-MNAQKMTRSA-N 456.587 4.407 30 1 JIEF investigational CCc1cccc2c(N(Cc3ccccc3)S(=O)(=O)c3ccc(OC)cc3)c(C(=O)NO)cnc12 13489437 OMMFNEZCURCLPN-UHFFFAOYSA-N 491.569 4.320 30 1 JIEF CCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(C#N)cc1 82219439 VUHIKXSBFKFZOM-UHFFFAOYSA-N 473.577 4.241 30 1 JIEF CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C(C)(C)C)c2oc(=O)c(C(=O)OC)cc2c1 95596300 HRJOYJWZSFDBCM-JOCHJYFZSA-N 493.556 4.408 30 1 JIEF CCOC(=O)[C@@H]1C(=O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccc(OC)cc1 169689103 YFFUOGMVSOXLLY-HWWQKRDWSA-N 499.541 4.124 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H](C#N)C1 587342880 HRSBPRBQDPXRQY-LMNXFLSBSA-N 452.482 4.410 30 1 JIEF CN1CCN(c2ccc([C@]3(CC#N)c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)cc2)CC1 962648660 WKHNYERBBLZAHZ-IGYGKHONSA-N 477.656 4.343 30 1 JIEF CSc1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13444251 VDSMHDIVRBRETF-ONTIZHBOSA-N 454.617 4.278 30 1 JIEF CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)C1 89469151 HTHSTBNVQSZVBY-HNNXBMFYSA-N 458.906 4.034 30 1 JIEF Cc1n[nH]c(C)c1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95581567 PLAYLBRPNURCIQ-UHFFFAOYSA-N 452.521 4.010 30 1 JIEF O=C(/C=C/c1ccccc1O)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 103287506 WSZGNHDBIHPPBI-JXMROGBWSA-N 477.108 4.163 30 1 JIEF O=CC(C=O)c1ccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 587262483 URKGPOHJXKLODI-UHFFFAOYSA-N 472.173 4.281 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Cc1noc([C@@H]2CCCN2)n1 587879106 JLIORDYRURFNGD-NRFANRHFSA-N 469.372 4.102 30 1 JIEF N#Cc1ccc(N2C(=O)[C@H]3Cc4cc(Br)ccc4N3C2=S)cc1C(F)(F)F 1772611932 CUJDIVLDBVBPAE-OAHLLOKOSA-N 452.255 4.402 30 1 JIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@H]([C@H](C)[C@H](O)CCC(C)(C)O)CC[C@@]12O 2356583895 MKHDZPBJZKDHAK-NWEHKBDFSA-N 490.681 4.339 30 1 JIEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)c(Cl)c(OC)c(Cl)c3OC)[C@@H](O)[C@@H]2CO1 2356639543 UPGFIGSJKQUWJR-ZGFCVWDJSA-N 483.344 4.211 30 1 JIEF N#CCc1ccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 25866918 SOBWWZAVTWRZDR-MHZLTWQESA-N 456.586 4.140 30 3 JIEF CCCCNC(=S)N/N=C\c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1 13133276 WTXIOUFQKMHTAM-WGARJPEWSA-N 456.612 4.236 30 1 JIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26402739 YOMGNBYFVXLGMB-IHNPJZQOSA-N 451.449 4.492 30 1 JIEF Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)cc1 95878848 OCTPJBYCZHYWPY-XSBVVTFOSA-N 473.598 4.096 30 1 JIEF C=C(C)[C@@H](O)CCOc1ccc([C@@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@@H]23)cc1OC 95914420 OKXRLXUNJVHLEO-QRRCTAPFSA-N 454.519 4.205 30 1 JIEF biogenic,in-vitro CCN1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccccc3O)c2=S)CC1 96937764 CQBLEDUUMUWOHO-WPWMEQJKSA-N 480.682 4.065 30 1 JIEF Cc1cc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2cc1Br 587890406 FMUNDHJRTLBMMH-UHFFFAOYSA-N 451.151 4.422 30 1 JIEF N#CCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 1772643458 WGIKYFBYLKLBRK-OAQYLSRUSA-N 479.418 4.411 30 1 JIEF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1ccccc1F 1857544972 UAIXEGFVIVPDNH-BJKOFHAPSA-N 487.575 4.082 30 1 JIEF CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(O)C[C@@](O)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1O 2356360359 DQJMQSQDWCQFBD-OHVRHGQGSA-N 488.665 4.252 30 1 JIEF C[C@@H]1C(=O)O[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H](C)[C@@H]2O)[C@@H]1C 2356445661 JJXDFSOHRJHKGE-REWULNFYSA-N 454.607 4.442 30 1 JIEF CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)[C@]2(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@@]312 5801300 RTBOMKWEXBKWIQ-UIOOFZCWSA-N 477.900 4.133 30 1 JIEF C=CCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 33822401 BDCLOBVQLDSEOA-OAQYLSRUSA-O 452.549 4.081 30 1 JIEF CCCCCCCCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)N=C(O)[C@]1(C)Br 38155312 CWSNJUKGLKPUHQ-ALCWZJMGSA-N 476.372 4.022 30 1 JIEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N/OC(=O)OCC)O1 40368622 JQVMQKKORFQNLK-WSPZMJHBSA-N 481.501 4.398 30 1 JIEF O=S(=O)(/N=C(\O)Nc1cccc2ccccc12)c1ccc(OCCCN2CCCC2)cc1 84602416 YPTMTQGBDFMIIE-UHFFFAOYSA-N 453.564 4.419 30 1 JIEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCC(C)CC2)CCO4)c1 103270799 OWUREEFSSOCYKL-VMPITWQZSA-N 467.573 4.368 30 1 JIEF COC(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2coc3ccccc23)cc1 169313188 GGQDREAAMMHOSV-DEOSSOPVSA-N 482.492 4.435 30 1 JIEF COC(=O)Cc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878113 NRFNIKDPLGNAHA-UHFFFAOYSA-N 469.162 4.182 30 1 JIEF CC(=O)C1=C(CNc2ccc(C3=NN[C@H](c4ccc(O)cc4)C3)cc2)N(C)C(=O)N[C@@H]1c1ccccc1 653737359 CVDUSKAUXHDZBS-LBNVMWSVSA-N 495.583 4.482 30 1 JIEF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccccc1C#N)(c1ccccc1CN1CCSCC1)NCC2 962929749 WSJNOMYWRCCMFO-SSEXGKCCSA-N 496.680 4.246 30 1 JIEF COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 1772570996 UKHQYAZRHGTYGO-XFKHSMSJSA-N 499.567 4.424 30 1 JIEF CC(C)c1cc(C(=O)Nc2cccc(NC(=O)CCCCCCC(=O)NO)c2)c(O)cc1O 1857559891 GUCOCWPEQSFOTC-UHFFFAOYSA-N 457.527 4.258 30 1 JIEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@H](CNC(=N)NC)[C@H]4C=c5ccccc5=C[C@@H]34)s2)s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c1nccc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 205570796 OXOYDXPNWPZISU-UHFFFAOYSA-N 485.607 4.453 30 1 JIEF N#Cc1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1C#N 587179080 PLJQORIBBSWSQZ-UHFFFAOYSA-N 496.049 4.182 30 1 JIEF CCOC(=O)c1sc(N)nc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897705 PXZYPSCHTJGEDS-UHFFFAOYSA-N 488.396 4.586 30 1 JIEF O=C(C[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21)c1ccc(F)cc1 962624441 CIYXGNRHUYXZLT-UGSOOPFHSA-N 465.321 4.354 30 1 JIEF CC(=O)c1ccc2c(c1)[C@](C)(c1ccc([N+](=O)[O-])c(C#N)c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630873 QKDWDANFAGQQIX-OFVILXPXSA-N 479.489 4.179 30 1 JIEF Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2cc(C(=O)N3CCO[C@H](c4ccccc4)[C@H]3CO)ccc21 1911574831 AWMXHLQMVPWYKV-KAYWLYCHSA-N 491.551 4.168 30 1 JIEF CC[C@@H]1C#CC[C@H]([C@@H](O)CCc2ccc(O)c(OCCCc3cc[nH]c(=N)c3)c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c1cc(Br)c2c(c1OC)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 2356833352 RGVBOGMLKFWQED-UHFFFAOYSA-N 451.233 4.045 30 1 JIEF C#CC(=O)/C=C/CCCCCCC#C[C@@H](O)/C=C\[C@H](O)C#CCCCCCC/C=C/[C@H](O)C#C 85772672 LRYRJOVAJWXHOX-XTQQMACISA-N 462.630 4.261 30 1 JIEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H]4C[C@@]3([C@](C)(O)CC[C@@H]12)[C@]1(C4)C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23 95909666 AJSGVZRKBLZUOW-QEBSJFLJSA-N 492.612 4.171 30 1 JIEF biogenic,in-vitro CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)c2cc(C4=CCOCC4)cc(F)c2O3)c1 146584584 LFHRVTJUXIOETI-LJAQVGFWSA-N 494.526 4.199 30 1 JIEF CO[C@]12C[C@@H]3[C@H](CC=C4CC=CC(=O)[C@]43C)[C@H]3C[C@@H](OC=O)[C@H]([C@H]31)[C@@](C)([C@@H]1C[C@@H](C)[C@H](C)C(=O)O1)O2 255244986 NHHRJILAUUSLLA-UAVXCTHCSA-N 498.616 4.001 30 1 JIEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 962946754 AOYYHLNBCRJTQR-UZTOHYMASA-N 459.546 4.113 30 1 JIEF O=C[C@@]1(c2ccc(O)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963007724 JVKXZUZUPABIHV-BKMJKUGQSA-N 474.900 4.121 30 1 JIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(C(=O)c4ccccc4)CC3)cc1)C2 1772626313 GJSRQFLUIYWOGE-XQNSMLJCSA-N 468.553 4.489 30 1 JIEF CC1=C[C@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356347064 AULXZOZIULLTJZ-WMTXJRDZSA-N 491.617 4.379 30 1 JIEF C=C(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 2356469550 RUCKJTASGDJGBO-VNWKECTCSA-N 488.709 4.426 30 1 JIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H](C(=O)C[C@H](C)O)[C@H]3C2=CO1 2356589377 GZKZGQBQFWIDTD-YUKXTOBUSA-N 460.954 4.297 30 1 JIEF CCCc1c(OCCCCOc2ccc(/C(O)=N/S(C)(=O)=O)cc2)ccc(C(C)=O)c1O 28359949 ZGFCSDSURCMMQW-UHFFFAOYSA-N 463.552 4.050 30 1 JIEF N#Cc1ccc2c(c1)cc(C(=O)NCCC1(O)CCC1)n2Cc1cccc(OC(F)(F)F)c1 71316419 SBKUEQYCQJRTLL-UHFFFAOYSA-N 457.452 4.495 30 1 JIEF Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(C#N)cn2)cc1C#N 95584474 ZXNVJNJWJOEWRX-UHFFFAOYSA-N 490.932 4.472 30 1 JIEF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc(C#N)c(N)o1)(C3)C2 101065840 GTHCHCGWMUMNIC-DLLRTDLKSA-N 454.958 4.202 30 1 JIEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(N)=O)c1ccc(F)cc1 113391001 PRKCPLSMIDYHHS-SANMLTNESA-N 481.487 4.413 30 1 JIEF CO[C@H]1[C@@H]2S[C@@H]2[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]43C(=O)O)O[C@@H]1C 169303854 LEZSWTCMRJFFHL-FYQLKBHWSA-N 490.662 4.171 30 1 JIEF Nc1nn(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1Br 587885638 QRYYQPRJNQYBIB-UHFFFAOYSA-N 492.204 4.293 30 1 JIEF NS(=O)(=O)c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587895080 CAHVCZHDXAARHS-UHFFFAOYSA-N 473.381 4.018 30 1 JIEF S=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1857616582 HIIVCDPZGPJLFB-UHFFFAOYSA-N 471.417 4.233 30 1 JIEF CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccs1 104014152 ZFVCAMAEVKWXNP-AYWGPLOBSA-N 478.618 4.396 30 3 JIEF CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCNC(=O)CC(C)C)cc1 73221673 CAWDNSHBNQWPCJ-VWLOTQADSA-N 478.589 4.388 30 1 JIEF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 82214076 JYZNJOXUGAPXHU-NSOVKSMOSA-N 497.595 4.121 30 1 JIEF CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C(C)(C)C)c2oc(=O)c(C(=O)OC)cc2c1 95596301 HRJOYJWZSFDBCM-QFIPXVFZSA-N 493.556 4.408 30 1 JIEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2cnccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169351763 MQGVYABHJKHFIH-GGTNDMGESA-N 472.651 4.475 30 1 JIEF COc1ccc(Cl)cc1C#Cc1ccc(C)cc1NS(=O)(=O)c1cc(N)ccc1OC 587918415 QRCJSRBWPRQFHT-UHFFFAOYSA-N 456.951 4.448 30 1 JIEF CC(=O)Oc1ccc([C@@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962699426 OHJKXKBLHLNRHD-SJLPKXTDSA-N 465.321 4.175 30 1 JIEF Cn1cc(-c2ccc3nc(NC(=O)c4cc(F)cc(C#N)c4)cn3n2)c(-c2ccc(F)cc2)n1 1772615198 CEPYIQSENPJZMA-UHFFFAOYSA-N 455.428 4.199 30 1 JIEF COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2c(F)cccc2Cl)CC1 1857553084 WHLBONTWDBOMRJ-UHFFFAOYSA-N 479.943 4.329 30 1 JIEF C[C@@H]1CC2=C([C@@H]1O)[C@H](O)[C@]1(C)CC[C@@H]3[C@H]([C@@H](OC(=O)C=Cc4ccccc4)[C@@]1(C)C2=O)C3(C)C 2356443305 HKPWYRCJCZALNK-RMHSFHKKSA-N 464.602 4.331 30 1 JIEF Cc1c(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cnn1-c1ccccc1 104007320 BBWVHPRMHPMXQX-RKKARLDVSA-N 456.527 4.259 30 3 JIEF Cc1ccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)cc1F 64426444 BUBVKAPGUNTLPP-WFCWEMFUSA-N 476.596 4.417 30 1 JIEF COc1ccc(NC(=O)[C@H](NCc2ccccc2)c2ccc3cc(C(=O)NO)sc3c2)cc1 84406576 SJVVZWTVADHUAY-HSZRJFAPSA-N 461.543 4.499 30 1 JIEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1CCNCC1 95582585 ZVXVGXRTDMKYJF-UHFFFAOYSA-N 475.983 4.123 30 1 JIEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@H](OC)c2ccccc2)C1=O 201267757 UQCFTWDHYVWKAF-VTGQYZIPSA-N 497.639 4.320 30 1 JIEF CC[C@H]1[C@H](C)C[C@@H]2[C@@H]1C=C[C@H]1[C@@H]3C/C=C\C(=O)NCCC[C@@H]4NC(=O)C(=C4O)C(=O)/C=C/[C@H]3C[C@H]21 255278038 WSUGGLXIPUHOSG-GJXYYZKPSA-N 478.633 4.015 30 1 JIEF N#Cc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587173211 SYWPTIMCOIFIMF-INIZCTEOSA-N 456.525 4.208 30 1 JIEF CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3cc[nH]c(=N)c3)c2)[C@@H](O)CCCC1 2356291503 WEVAERHSCXSXFD-CPPMQADQSA-N 480.649 4.476 30 1 JIEF COc1cc(C/N=C(\O)Nc2nc([C@@H](N)Cc3ccc(F)cc3)cs2)cc(OC)c1OC 82083203 IWBIMELOMZGMJZ-INIZCTEOSA-N 460.531 4.077 30 3 JIEF NC(N)=NC(=O)Cc1c(-c2ccccc2Cl)csc1-c1ccc(OCCc2cn[nH]c2)cc1 28826080 SOIUCDXCUVCLGQ-UHFFFAOYSA-N 479.993 4.423 30 1 JIEF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCc4c(C#N)cccc43)C(F)(F)F)cc12 101403519 ASBUXVKPNDZGBC-LFVRLGFBSA-N 471.435 4.110 30 1 JIEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@@H](OC(=O)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C 103556549 CIQZPTJELMJHRG-XOKRXMDFSA-N 476.610 4.271 30 1 JIEF biogenic,in-vitro C#CCN(C)Cc1cc2cc(OCc3ccc(OC(=O)N(C)C)c4ncccc34)ccc2n1C 299869856 VMPZMPSWNNVJNP-UHFFFAOYSA-N 456.546 4.431 30 1 JIEF CC1(C)C(=O)NC2=C1C(=O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1ccccc12 587347688 MGSMKLBAQABYSW-LYZGTLIUSA-N 469.468 4.236 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CC#N)c1cccc(OCC(F)F)c1 963152429 VCFGYACXWRFVIW-ZHRRBRCNSA-N 479.505 4.191 30 1 JIEF O=C(CCCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCc2cccnc2)s1)NO 1857629669 DGKUZYZFJOZWGX-UHFFFAOYSA-N 485.585 4.070 30 1 JIEF O=S(=O)(c1ccccc1F)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 1857647740 RQRZPMXVSVHBGG-UHFFFAOYSA-N 475.407 4.439 30 1 JIEF CCCNC1=C(c2ccccc2)C(=O)[C@H]2C(/C=C/S(=O)(=O)c3ccccc3)=CC=C[C@H]2C1=O 1911570969 ABCSVZOBUYRZEQ-VIQHXDBYSA-N 459.567 4.265 30 1 JIEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@@H](C(=O)c1cc(C)c(O)c(C)c1O)[C@H]2C=CC 2356342833 HKXDEFUWXMTUSX-PIZWHAPNSA-N 480.557 4.189 30 1 JIEF C=C(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 2356469548 RUCKJTASGDJGBO-JDAGMTOOSA-N 488.709 4.426 30 1 JIEF CC1=C2[C@H](O)C[C@]3(C)[C@H]([C@@H]4O[C@@H]4[C@@]45OC(=O)[C@@]6(CC[C@H](C)[C@H](C)[C@@H]64)CC[C@]35C)[C@@]2(C)C=C(O)C1=O 2356643057 FJLSVDHKXRFTJB-QUBZMHIWSA-N 482.617 4.266 30 1 JIEF CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@H]1C[C@@]2(O)C=C(Cl)C(=O)[C@@](Cl)(C2)[C@@H]1O 2356754947 WDCSNVYLZCMUNB-YDWCRJBUSA-N 458.426 4.149 30 1 JIEF N#Cc1cccc(/C(O)=N/c2nc3cc(C(=O)N4CCCCC4)cnc3n2Cc2cccnc2)c1 64527857 DWCIPBPCGAQDTB-UHFFFAOYSA-N 465.517 4.009 30 1 JIEF Cn1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccc1=O 95585000 YBRPTRCJCWSXQT-UHFFFAOYSA-N 499.961 4.022 30 1 JIEF C#CCCCCCNC(=O)c1coc([C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169365467 ZLSQZUKYIFZOES-APWUFGDNSA-N 464.562 4.119 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2nc(C(=O)O)c3c2CCC3)c1 587881814 CJDIWRYETXIVIH-UHFFFAOYSA-N 468.340 4.076 30 1 JIEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)ncn2CC 587888606 KGFGXTZDCQJCJT-UHFFFAOYSA-N 458.345 4.250 30 1 JIEF C#CCN1C(=O)[C@@]2(c3cc(Br)ccc31)c1ccsc1CCN2Cc1ccco1 962707852 OWOKCZNUKBBWJH-QFIPXVFZSA-N 453.361 4.385 30 1 JIEF CCOC(=O)c1ccc(N2C(=O)C(NO)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 1857747711 OJQAQTJFYFNSMI-DEOSSOPVSA-N 472.497 4.076 30 1 JIEF C=C(C)[C@H](O)CCOc1ccc([C@@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)cc1OC 2356422527 OKXRLXUNJVHLEO-SJQPQTGYSA-N 454.519 4.205 30 1 JIEF COC(=O)CCCC#CC=C[C@@H](OC)[C@@H](O)CCC=C(Br)C=CBr 2356469806 BIGXACZUEACJGU-DLBZAZTESA-N 464.194 4.233 30 1 JIEF CCCCCCCCCCCCCCCCCCOC[C@H](CO)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 2356516673 FWYMVGOUMYFSHM-DQUFFZNGSA-N 476.695 4.081 30 1 JIEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@@]2(COC(=O)C=C(C)C)[C@@H](OC(=O)C=C(C)C)C1 2356527234 ZUCWQBAREGDXRY-FYBXHKAZSA-N 460.567 4.377 30 1 JIEF CC[C@H](C)C(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H](C=C(COC(C)=O)C[C@H]4C(=O)C(C)=C[C@H]43)[C@H]1C2(C)C 2356564110 HZGMVHNYEWOOMV-AKXSCYIUSA-N 458.595 4.012 30 1 JIEF CC1=C(C)C(=O)O[C@H]([C@@H](CO)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356677928 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CC(=O)c1ccc2c(c1)[C@@](C)([C@@H](C)Sc1ncc(C#N)cn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618731 FGJJLNDEZUIVTE-LYWOYCCESA-N 496.589 4.193 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CC#N)c1cccc(OC(F)F)c1 963141832 KXDXWFVKIFKKCL-QVKFZJNVSA-N 465.478 4.148 30 1 JIEF C=CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772590371 IGBOHNVDMUMCLI-LRXVAGHRSA-N 457.521 4.179 30 1 JIEF CC1(C)OCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(O)C(C)(C)OCC1=N2 40568013 OIOMWMIUBBEQOE-OAHLLOKOSA-N 450.304 4.379 30 1 JIEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@@H](O)C2)cc1NC(=O)c1ccccc1 40584690 ARKJJKUCGDXNGF-NRFANRHFSA-N 489.524 4.218 30 1 JIEF Cc1ccc(S(=O)(=O)/N=C(\O)N2CCC(N3CCC(Oc4ccc(Cl)cc4)CC3)CC2)cc1 95555259 RUMOWLXMMCFECC-UHFFFAOYSA-N 492.041 4.259 30 1 JIEF CN(C)C[C@@H](OC(=O)N1CC2=C(CN=C2Nc2nc(C#N)nc3ccccc23)C1(C)C)c1ccccc1 96172502 BEODHGZULGYHEG-HSZRJFAPSA-N 495.587 4.156 30 1 JIEF COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 169090583 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4.388 30 1 JIEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356744878 OBCHLPCJLOFDIN-CMNSYCQJSA-N 493.648 4.353 30 1 JIEF N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(Cc3cc(F)cc(F)c3)C2=O)cc1 13589489 TWNBGUAWTJEEOF-NDEPHWFRSA-N 497.549 4.325 30 1 JIEF COc1ccc(CNc2nnc(N3CCC(C(=O)O)CC3)c3ccc(C#N)cc23)cc1Cl 13834362 LDUMNUMJBZVQGF-UHFFFAOYSA-N 451.914 4.077 30 1 JIEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)ccc1OC 19727379 MUZWGJRZRGTKKP-RQHPYYFSSA-N 471.550 4.499 30 1 JIEF CC(=O)/C=C1\[C@@H]2CC(COC(C)=O)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)[C@H](C)C(C)C)C[C@@H](C)[C@]13OC2=O 238762675 ANAJONSHIZDQFH-WIGMDAOOSA-N 486.605 4.193 30 1 JIEF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C#N)cc(Cl)c5[nH]4)nc3n2)cn1 587128902 SQIXDIAVKKEVMQ-UHFFFAOYSA-N 467.871 4.132 30 1 JIEF CC(C)(C)OC(=O)N1CC([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587343357 KGDIRHZMGHNLMO-OFVILXPXSA-N 452.482 4.410 30 1 JIEF CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653769240 YLRXMIZCOHUBSW-UHFFFAOYSA-N 492.535 4.484 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3cccc4c3ccn4C)C(=O)C[C@@H]1C)C2=O 2356505669 LGBQBOOFJXERSW-NRRJATNASA-N 494.931 4.337 30 1 JIEF C=CC(C)(C)c1ccc2c(c1)[C@]1(C)C[C@@H]3C(=O)N4[C@H](C[C@]5(C)c6ccccc6N[C@H]45)C(=O)N3[C@H]1N2C 2356681379 RZPNKKNLQFDQDB-OSYMILDUSA-N 482.628 4.109 30 1 JIEF CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1 25969220 RCTWBEIFOZSNKC-MHZLTWQESA-N 489.641 4.371 30 1 JIEF CO/N=C\c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br 64585588 AOOXALIENHMAFY-MSXFZWOLSA-N 463.401 4.233 30 1 JIEF CC(C)C[C@H](C(=O)NCC#N)c1cnc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)s1 82064318 IWEXIKCCHSBUMU-IBGZPJMESA-N 480.663 4.113 30 1 JIEF C[C@@H]1CN(c2nc(SCCc3ccc(N)cc3)c(C#N)c3c2COC(C)(C)C3)C[C@@H](C)O1 219394540 UYFJLIRLYQEVDP-IAGOWNOFSA-N 452.624 4.335 30 1 JIEF N#Cc1cc([C@@]2(c3ccccc3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn(C2CC2)c1=O 587596049 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CO[C@H](C=C(C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO)CC(C)C 2356432783 MTDFUGPBWWWCPF-OIKQIUDJSA-N 462.671 4.446 30 1 JIEF C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)C(=COC)Oc2cc(OC)c(OC)cc2-4)O1 2356441845 GRAGCGUVWZEKFU-HNNXBMFYSA-N 450.443 4.400 30 1 JIEF C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 4946545 BFUCTROUWLSVBH-AZEZYXMUSA-N 468.546 4.338 30 3 JIEF in-vitro C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2cccc3ccccc23)C1=O 95570998 JWRYOFPEQOHFJK-KPURRNSFSA-N 472.585 4.191 30 3 JIEF CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C 14763835 AZEXNJIEBDRVJS-OSHOESKRSA-N 498.660 4.203 30 1 JIEF in-vitro CCOC(=O)/C(=C\c1ccc(N(CCC#N)CCC#N)cc1C)NC(=O)/C=C/c1ccccc1 17213871 UTQPTVUFIYSUFK-YCXDQFDHSA-N 456.546 4.362 30 1 JIEF O=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCN(Cc2ccccc2)CC1 28963872 BANMNJRWUOGDGS-SDNWHVSQSA-N 453.542 4.266 30 1 JIEF 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COc1cc(I)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895253 NPMKRUQOPDDQDS-UHFFFAOYSA-N 474.125 4.317 30 1 JIEF COc1ccc2c(c1OC)[C@]1(C(Br)=CC(=O)c3cc(C(C)=O)oc31)N(C)[C@H](C)C2 962641205 ZJUYYIVCIJAMQW-XFNZEKPQSA-N 460.324 4.095 30 1 JIEF CC=C[C@@H]1O[C@]1(C)c1cc(=O)c2c(CC(=O)O)cc3cc4c(c(O)c3c2o1)C(=O)CC[C@H]4OC(C)=O 2356419075 GMKMVBAGONGKOV-RYTUXRKISA-N 492.480 4.050 30 1 JIEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3c[nH]c4ccc(O)cc34)C[C@@H]1C)C2=O 2356662832 INHSATKQGZQLMQ-NRRJATNASA-N 496.947 4.183 30 1 JIEF N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3S(=O)(=O)c3cccc4cccnc34)on2)c1 61903836 YAYLOLVIBAYPCI-NRFANRHFSA-N 487.541 4.263 30 3 JIEF N#Cc1ccc2cc1Oc1cccc(c1)[C@@H](c1ccccc1)N1CC[C@@H](NCc3cncn3C2)C1=O 13473909 UEBNHTSMTQUOQB-IXCJQBJRSA-N 475.552 4.389 30 1 JIEF CC[C@@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O 72177969 DTEYYPBVTTXAMS-PYIHIINWSA-N 460.611 4.388 30 1 JIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 104082294 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C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(F)(F)F)c2)[nH]1)C(F)(F)F 1857649017 RJRSWUFHCKWNQG-MRVPVSSYSA-N 497.325 4.316 30 1 JIEF COc1ccc(C2=C(C)NC(N)=N/C2=C2/C=CC(OCc3ccc(C)cc3)=CC2=O)cc1OC 104019915 DQRGMUVZJACWIE-QLYXXIJNSA-N 457.530 4.155 30 3 JIEF O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1 28089660 UOYLYUUXHAMKKO-SDHSZQHLSA-N 463.599 4.294 30 1 JIEF C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 58587284 UWGRWFCLGQWKPR-UFUFLPMNSA-N 478.576 4.326 30 1 JIEF N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN([C@@H]2CCCOC2)C3=O)CC1 169327902 YXYVAXSTQKQAAS-JOCHJYFZSA-N 466.585 4.427 30 1 JIEF CC(C)(C)C(=O)ON1N=N[C@H]2[C@H]1[C@@H]1O[C@@H]2CC1(OCc1ccccc1)OCc1ccccc1 299814912 YLKOPWNKCSOKQU-CZYKHXBRSA-N 451.523 4.212 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1 587883000 RAVNFSCQSCNEGW-UHFFFAOYSA-N 498.454 4.404 30 1 JIEF Nc1ccc(-n2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C(F)(F)F)cc1 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4.138 30 1 JIEF Nc1cnc(-c2cc(Br)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)o2)nc1 587890545 LRTZFEORHWYHNS-UHFFFAOYSA-N 480.149 4.099 30 1 JIEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)oc1Br 587890757 UIBLXHJBTDOABH-UHFFFAOYSA-N 459.123 4.236 30 1 JIEF CO/N=C/C1(Cc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)CCN(C(=O)OC)CC1 1772651287 ZXWYBLKCOPMODK-VICVKWBVSA-N 489.580 4.357 30 1 JIEF CC[C@H](O)[C@H](C)C=CC=C[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@]1(C)C(=O)C1=C(O)CNC1=O 2356395614 UMKOZLXBYGWNCI-IYZUNZRKSA-N 485.665 4.259 30 1 JIEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](OC)CC(=O)[C@]5(C)[C@H]3CC[C@]12C 2356597346 DBRFBUJTEGCWJT-ZRJMXOFCSA-N 484.633 4.247 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@H]2O 2356733853 BGGUBFNGVWSMLV-YNHSGCSHSA-N 451.611 4.394 30 1 JIEF N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3cccc(F)c3)C2=O)cc1 13589494 QKWVXFYKJWTMMF-MHZLTWQESA-N 465.532 4.190 30 1 JIEF CCC1(CC)OCC2=NC3=C(C(=O)COC3)[C@@H](c3ccc(F)c(Br)c3)C2=C1O 40568635 SLZOJGPZEAUGSZ-QGZVFWFLSA-N 450.304 4.381 30 1 JIEF CN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)cc2)CC1 40956499 ZPKBYERIJJCKAI-UHFFFAOYSA-N 452.562 4.471 30 1 JIEF COc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1 64532006 HKJJZBCJDNJPJJ-HAHDFKILSA-N 467.499 4.451 30 1 JIEF CCCCCS(=O)(=O)/N=C(O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(N)cc1C 84604760 SOXUCAQDLOQXRS-CSKARUKUSA-N 477.583 4.279 30 1 JIEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Cl)cc3)C(=O)[C@]12C 103023396 DZZCQHXPUMRODI-PMILPSSXSA-N 453.878 4.334 30 1 JIEF N#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1 169330162 VBDRGMQQVOPQOC-UHFFFAOYSA-N 458.477 4.432 30 1 JIEF N#CCOc1c(Br)cc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878013 XREKLWCLHIACIZ-UHFFFAOYSA-N 497.132 4.277 30 1 JIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)N1 962946757 AOYYHLNBCRJTQR-XHCCPWGMSA-N 459.546 4.113 30 1 JIEF CC(=O)O[C@H](CCC(C)(C)O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356469779 AXPOMMVUGJHIFF-DCEPUBCPSA-N 490.681 4.339 30 1 JIEF C#C[C@H](O)C=CCCCCCCC#C[C@@H](O)C=C[C@@H](O)C#CCCCCCCC=C[C@@H](O)C#C 2356489422 XSMIHZSZZNCCEL-GCXHJFECSA-N 464.646 4.053 30 1 JIEF C[C@H]1C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@H]1C 2356606499 RXCZYUYRSCOXSS-QFTVCLQSSA-N 456.623 4.316 30 1 JIEF C=CC[C@@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 26497680 DXUCJEXJRJNYHI-CCDWMCETSA-N 490.581 4.343 30 1 JIEF CC(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(C)C)CC3)cc2)cc1 72110219 SXSIQUOYBXOPSS-UHFFFAOYSA-N 460.596 4.124 30 1 JIEF COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)[C@@H]3CCC[C@@H]2C3=N/N=C2/NC(=O)CS2)c1 169298592 DYVSQUKBNIOKTH-BAMDZGJYSA-N 464.591 4.081 30 1 JIEF CCCCC/C=C/CCC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCCCCC 238764908 PGYLYGLYGRZSNC-MHEKESEJSA-N 457.696 4.384 30 1 JIEF 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N#CC[C@@]1(c2cccc(OCC(F)(F)F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962989526 GHOWFKUHNOMKMJ-BEFAXECRSA-N 460.786 4.315 30 1 JIEF C[C@H]1C[C@]2(O[C@H](O)[C@]3(C)O[C@@H]23)O[C@@H]2C[C@@]3(C)[C@@H]4CC(=O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]3(C)[C@H]12 2356397493 NZACIRSDHDUYPQ-DXORNBBTSA-N 498.660 4.411 30 1 JIEF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356696355 WGNXRDKYHBVDFA-FUWMMGPKSA-N 472.578 4.111 30 1 JIEF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(C#C[C@@H](C)n2oc(=O)[nH]c2=O)c1 13558144 ZDHUDBABJIULEE-CQSZACIVSA-N 485.418 4.304 30 1 JIEF N#Cc1ccc(C(=O)Cn2cc(CNC(=O)CCN3c4ccccc4Sc4ccccc43)nn2)cc1 84652951 KJUFSJAIWRYVQG-UHFFFAOYSA-N 494.580 4.342 30 1 JIEF C=C([C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 119289772 HAOQPQZVDMAOKT-RWJICHKOSA-N 476.698 4.116 30 1 JIEF in-man CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)C2=O)c2cc(C4=CCOCC4)cc(F)c2O3)c1 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484.633 4.346 30 1 JIEF CCCCCCCCCCCCCCCCCCOC[C@H](CO)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 2356516675 FWYMVGOUMYFSHM-LROMGURASA-N 476.695 4.081 30 1 JIEF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(C#N)c3)c(F)c2)C(=O)O1 13648791 VUYJMFTWLCMJJG-XJBHOSEGSA-N 458.287 4.052 30 1 JIEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 19727482 MBCNHJUBSGQBBQ-GIHDZYKLSA-N 461.942 4.373 30 1 JIEF COc1ccc(-c2sc(S(=O)(=O)/N=C(\O)Nc3ncc(Br)s3)cc2C)cn1 45336605 TUQAZFRFRVHOMZ-UHFFFAOYSA-N 489.398 4.061 30 1 JIEF O=C(OCc1ccccc1[N+](=O)[O-])N1c2ccccc2[C@@]23O[C@]24CCC[C@H]3C#C/C=C/C#C[C@H]14 138883880 WHARZCKUDMDSND-NOFQTMDDSA-N 452.466 4.461 30 1 JIEF C[C@@H](N1CCc2sc(-c3ccc(C#N)cc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344451 HEVNVKTUCAHYPZ-WGDIFIGCSA-N 491.567 4.491 30 1 JIEF CC1(C)CN([C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 222978362 WJFAJFACNVSYIC-BJZITVGISA-N 460.504 4.320 30 1 JIEF 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C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O 38430145 OZGFSWJUYGOEFE-LBMCJUAKSA-N 464.599 4.368 30 1 JIEF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 82230923 JDLJPUWOLGEOKK-ZRAIQLBTSA-N 459.514 4.249 30 1 JIEF C=C(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248199 NXQMBJCTCYVIKF-LYLBAIIYSA-N 452.986 4.494 30 1 JIEF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)/C1=N\O 149182546 ZRNYLUKSHWKQCV-RELFCZETSA-N 469.467 4.484 30 1 JIEF N#Cc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587179062 PTQGKOJVEGUEGS-UHFFFAOYSA-N 471.039 4.311 30 1 JIEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(F)c(Br)cc21 587895870 KSQYCMQSLIXPAE-UHFFFAOYSA-N 469.141 4.492 30 1 JIEF COc1ccc([C@]2(CNC(=O)CCC(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963193902 MJMWREHDMUNCCD-GGXMVOPNSA-N 483.568 4.043 30 1 JIEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356609700 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30 1 JIEF CC(C)(C)OC(=O)N1CC[C@@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)[C@@H](C#N)C1 962962535 WCTIXJSJCYLQIQ-QMHKHESXSA-N 465.516 4.333 30 1 JIEF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963194785 UIFMMVUXOBXQMH-MAARLIENSA-N 453.542 4.311 30 1 JIEF Cc1nn(-c2ccc(C#N)cc2)c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1[N+](=O)[O-] 1772609855 FSRCTQYWPKHECC-UHFFFAOYSA-N 479.456 4.395 30 1 JIEF CCCCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 1857541744 ALSHHLVHACWZSG-OHFVHJCSSA-N 488.621 4.094 30 1 JIEF CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@@H]3[C@H](OC(=O)C=Cc4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 2356345808 BFKWILVOTONIQI-XAJBGQCHSA-N 464.602 4.497 30 1 JIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C 2356744786 INPMONBEAXDEKQ-ZYQPSIJXSA-N 498.664 4.302 30 1 JIEF C=CCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 4222562 KKFMYSMZJWZHFR-IGDHQNPBSA-N 455.624 4.185 30 1 JIEF biogenic C=C1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCF 27206031 MLTXXTSEJXJGJU-YCYPAZPESA-N 498.563 4.350 30 1 JIEF O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1 95877287 DPVYQVLSTSPGBR-JCYYIGJDSA-N 484.575 4.077 30 1 JIEF COc1ccc2c3ncn(/N=C/c4ccc(OC)c(COc5ccccn5)c4)c(O)c-3nc2c1 101640977 TVYVIESYLPTKJO-XODNFHPESA-N 455.474 4.115 30 1 JIEF CCOC(=O)c1cnn(-c2ccc(C)cc2)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890077 NZVUPRXVAJYMFN-UHFFFAOYSA-N 470.356 4.375 30 1 JIEF COc1cc(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895370 PHXMALRBDXRJLY-UHFFFAOYSA-N 474.125 4.317 30 1 JIEF COC1=C[C@]2(NCCc3ccc(F)c(C)c32)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O 962303799 WLFJUXPLINSWDJ-HHHXNRCGSA-N 491.519 4.384 30 1 JIEF CC(C)(C)OC(=O)N1[C@@H](c2ccc(F)cc2C#N)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963060159 COAFAZPOIGBEGT-HFMPRLQTSA-N 479.508 4.265 30 1 JIEF COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(C)c1 1772625310 HZCUSYWKXSHOQS-BWSGXRDBSA-N 499.567 4.424 30 1 JIEF C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)[C@H](C=C(C)C)OC(C)=O)[C@@]12C(=O)Oc1cc(OC)ccc1C2=O 2356284340 XPIBBCMJKDDJDY-JWSIBBCOSA-N 468.546 4.489 30 1 JIEF C=C1[C@H](OC(C)=O)C[C@@H]2[C@](C)(COC(C)=O)C[C@H](O)C[C@@]2(C)[C@H]1CCC(C)=CCOC(C)=O 2356428332 HOKBIUWTQGVWDO-QCVMBYIASA-N 464.599 4.130 30 1 JIEF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1 13861160 UOYLYUUXHAMKKO-DSITVLBTSA-N 463.599 4.294 30 1 JIEF CNCc1cc(O)cc2c1[C@H]1C=C[C@H]2C#C[C@H]2[C@](N)(CCO)[C@H]3CC[C@@]2(OC3(C)C)[C@H]2CCC[C@@H]1C2 85543092 JTWWCQUCYJULHQ-VDICSVJQSA-N 490.688 4.326 30 1 JIEF biogenic,in-vitro COc1cc(/C=C/C(=O)NO)ccc1OCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 96938633 KWYIHDQFEPKKNF-HWKANZROSA-N 478.345 4.269 30 1 JIEF COc1cc2c3c(c1)O[C@](c1ccc(OCC=O)cc1)(c1cncc(Br)c1)[C@@H](C2)C3=O 587418251 SYXQBIXBORDRPI-GBXCKJPGSA-N 480.314 4.122 30 1 JIEF COc1cccc2c3c(cnc12)CCN[C@]31CC(C)(C)CC(=O)/C1=C(/C)N[C@H](CO)Cc1ccccc1 963049250 BMNZMMBIKKSMRS-ITCOSSRXSA-N 499.655 4.441 30 1 JIEF COc1ccc(-c2cccc(C#N)c2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772636443 PVFUGEUIXIFWKW-UHFFFAOYSA-N 498.520 4.327 30 1 JIEF CC1=C[C@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356513083 QVFXKBJSPRLMMT-QZNHQXDQSA-N 466.607 4.115 30 1 JIEF CC(C)c1csc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccccc2Cl)n1 64447463 SJUCLPQQVRGLIS-SSDVNMTOSA-N 463.032 4.486 30 1 JIEF C[C@@H]1C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C[C@H]1C 95098937 RXCZYUYRSCOXSS-AUPHQILWSA-N 456.623 4.316 30 1 JIEF biogenic,in-vitro C=CC(C)(C)c1ccc2c(c1)[C@]1(C)C[C@H]3C(=O)N4[C@@H](C[C@@]5(C)c6ccccc6N(C)[C@@H]45)C(=O)N3[C@@H]1N2C 144749834 NAHMAQLLWPOQSC-FLWKJLKASA-N 496.655 4.133 30 1 JIEF CC[C@H](C1=C(O)O[C@@H]2CCC[C@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 253642332 VUQNOBWFSJDGRL-PWRODBHTSA-N 452.532 4.390 30 1 JIEF CC[C@H](C)c1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc2cc(C(=O)OC)c(=O)oc12 95596190 AURAWLBEZQGOCZ-XMHCIUCPSA-N 479.529 4.234 30 1 JIEF COc1c(C)c(O)c(C[C@]2(C)C(O)=C(C)C(=O)C(C(=O)C(C)C)=C2O)c(O)c1C(=O)C(C)C 100003312 VPCGTBGMVIIERI-RUZDIDTESA-N 460.523 4.254 30 1 JIEF biogenic,in-vitro CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(C(=O)ON3C(=O)CCC3=O)cc1)CC2=O 587474230 CYXASICIPMPQPS-LJAQVGFWSA-N 499.519 4.475 30 1 JIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OCc3ccccc3)C[C@H]2C#N)N1 587758217 CFWIQBZYXWRVDL-OMXJDXKCSA-N 472.358 4.500 30 1 JIEF N#CCCn1cc(C=O)c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883716 UKCHYFWWHYGZQD-UHFFFAOYSA-N 465.340 4.293 30 1 JIEF N#Cc1cc(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894822 BXBNKQJAZQCNJT-UHFFFAOYSA-N 487.099 4.319 30 1 JIEF Cn1cc(C#N)cc1[C@@]1(C(Cl)(Cl)Cl)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962719168 SLICPEJCUGQGHM-CJNGLKHVSA-N 484.664 4.267 30 1 JIEF Cc1c(O)ccc2c1[C@](c1ccccc1)(C(F)(F)C(F)(F)C(F)(F)F)N[C@H](C(=O)O)C2 963510315 PQSKJZTXFJDHSW-SUMWQHHRSA-N 451.338 4.376 30 1 JIEF O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)[C@H]1O5 1772618603 OLQFQZDEDRQEEF-QDTDKTDESA-N 479.576 4.052 30 1 JIEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C 2356466046 QFRUZVNPYYYLAN-GHLHVYBPSA-N 472.578 4.354 30 1 JIEF C=C(C)[C@H](O)Cc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(C=CC(C)(C)O)c1OC 2356486966 KGSCGYHOBURWSD-DENIHFKCSA-N 454.519 4.077 30 1 JIEF COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C#N)cc34)CC2)cc1N1CCN(C)CC1 13806230 GJIIWFJJJBJFMX-UHFFFAOYSA-N 472.593 4.211 30 1 JIEF Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(CCO)CC3)n2)ccc2[nH]ccc12 49112245 WUJFWMRQXPIJIN-AATRIKPKSA-N 493.615 4.162 30 1 JIEF C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 72109803 QNXTWBULZBHYHT-UHFFFAOYSA-N 484.987 4.465 30 1 JIEF C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2C)C[C@@H](O)C[C@@H]1O 101001528 YCKBNQNSQUFGRQ-FWMXVHEASA-N 457.655 4.135 30 1 JIEF N#CC1(CNc2nc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)ccc2F)CCOCC1 115457515 AUNDMBQUJUNXOG-IYBDPMFKSA-N 458.969 4.350 30 1 JIEF N#C[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219314096 HDIBSDAVXUHPHM-IBGZPJMESA-N 456.447 4.271 30 1 JIEF CCOC(=O)c1c[nH]c2cc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1=O 587886082 ARHDUXVKLKLGLI-UHFFFAOYSA-N 471.340 4.030 30 1 JIEF C=C1C[C@H](OC(C)=O)C=C(C)CC[C@@H](C(=CC=CC(C)(C)O)COC(C)=O)[C@H]1COC(C)=O 2356313287 VQPRHUWKHWQGBZ-DSITVLBTSA-N 462.583 4.217 30 1 JIEF CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@H](CCCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21)N(C)C5=O 2356716069 AYKUHPPHZNUSJT-QQFHIBDLSA-N 492.660 4.357 30 1 JIEF CCN(CC)CCC[C@H](C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cc(OC)cc(OC)c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c1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1 587897332 XOHOEAAFOUZKES-UHFFFAOYSA-N 479.429 4.269 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Cc1nc(C(=O)O)cs1 587897420 CFPPMKWVVIGADK-UHFFFAOYSA-N 459.354 4.449 30 1 JIEF COC(=O)C(=O)C[C@]1(c2cccc([N+](=O)[O-])c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188518 KBPDWHNKBODEQZ-IGKIAQTJSA-N 469.497 4.094 30 1 JIEF COc1ccc([C@@]2(CNC(=O)CCC(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963193914 MJMWREHDMUNCCD-WNJJXGMVSA-N 483.568 4.043 30 1 JIEF CN(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1C#N 963416921 OOVWWGBBCCBEIV-AHWVRZQESA-N 464.525 4.347 30 1 JIEF 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CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 29389428 QUEBXCYEKJNKLS-HSZRJFAPSA-N 492.570 4.100 30 1 JIEF CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C 38140031 NJNAHFYVTBZQHU-LFFUDGMSSA-N 489.653 4.297 30 1 JIEF CC(C)N1C(=O)C(=O)N=C1/N=C(/Nc1ccc(Cl)c(Cl)c1)NC1C2CC3CC(C2)CC1C3 66079792 FANKOGJGRYWUJR-UHFFFAOYSA-N 476.408 4.309 30 1 JIEF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82159556 NHEASBUNVXDKFO-OYRHEFFESA-N 479.625 4.013 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 84738986 HBFRBCZKKTVLPR-NSYRIIBJSA-N 454.607 4.381 30 1 JIEF N#C[C@]12C(=O)N3C(=N[C@H](c4ccco4)N[C@H]3c3ccco3)[C@@]1(C#N)[C@@H](c1ccco1)NC1=C2CCCC1 195356903 SJCMULPQDSQJCF-IHCLGANWSA-N 494.511 4.199 30 1 JIEF COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(CO)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C 255218898 HWVZMVZNLKRRLT-OXILWVMOSA-N 488.621 4.290 30 1 JIEF C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2cccc(F)c2)=C(c2ccc(/C(N)=N\O)cc2)O1 299836307 NASDHAKLIVMHCK-VWLOTQADSA-N 466.534 4.484 30 1 JIEF COC(=O)c1sc(N)nc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897718 QJVBMCWJRAUHIE-UHFFFAOYSA-N 474.369 4.196 30 1 JIEF Cc1ccc([C@]2(CC#N)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1[N+](=O)[O-] 962928287 XHOXFEJJHOJJRE-DHLKQENFSA-N 459.458 4.157 30 1 JIEF CCCCCC=CC=CC(=O)C1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@@H]2C1(C)C 2356598638 WALBKIRDTUDWAE-BUIINNOKSA-N 468.634 4.085 30 1 JIEF CCC[C@@H](CCCO)CCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1CC1=CN[C@H](N)C=C1 2356825555 HEEBVWSPNQZSPU-NGOKVRLYSA-N 484.637 4.172 30 1 JIEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(F)c4)C[C@H]2C3)c1 28649823 UCSSGPYXNKSSCB-PGTSUSQTSA-N 480.559 4.247 30 1 JIEF N#Cc1cccc([C@]23CC[C@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cc(F)cc(F)c4)C[C@H]2C3)c1 64426589 SDBPFRZUAXGJJQ-NNKBHPLTSA-N 480.559 4.247 30 1 JIEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](c4ccc(O)cc4)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 84740207 VRFBIBCMJPRCGB-VYLNTNCQSA-N 454.563 4.429 30 1 JIEF CCCCn1cc([C@@]2(c3cc(F)ccc3O)CC(=O)c3cc(C)cc(N)c3O2)cc(C#N)c1=O 587385410 NZXLREYFFZRMNA-AREMUKBSSA-N 461.493 4.164 30 1 JIEF CCOC(=O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881338 ULFSGSUWWLJYKC-NTMALXAHSA-N 461.301 4.188 30 1 JIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12c1c(N)ccc(O)c1C(=O)c1c(N)ccc(O)c12 963191535 HBRXKJYBHMPWQM-CHJDUVSTSA-N 488.547 4.221 30 1 JIEF C=C([C@@H]1C(=O)C(OC(C)=O)=C(C)[C@H](O)[C@H]1OC(=O)/C(C)=C\C)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C 1857755219 IGEJCQXGEKASDV-LLTMXAJCSA-N 488.577 4.052 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2C[C@H](C)[C@@H]3[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@]21C 2356438481 HPXDQBYDTJMQHA-VVAQASJHSA-N 482.573 4.417 30 1 JIEF CCOC(=O)C[C@@](C)(O)[C@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356734280 BSEFGIOFPADDGU-KNLYZETDSA-N 460.611 4.333 30 1 JIEF CC(Cl)(Cl)[C@H](NC(=O)c1cc(F)cc(F)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1 28866473 AKRCFPVGGYKXJI-OAHLLOKOSA-N 495.239 4.167 30 1 JIEF N#CCCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 40533192 WZEDDKJNNKYZOE-KMBQPASLSA-N 499.147 4.025 30 1 JIEF CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Cl)cc43)s2)[C@H](c2ccccc2)NC(=O)N1 72123399 YHNCITGLANXBPN-INIZCTEOSA-N 450.911 4.050 30 1 JIEF Cc1ccc(-c2ccnn2C)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 95583579 NMFJXUQEFIMJAO-UHFFFAOYSA-N 451.533 4.317 30 1 JIEF COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@H]3CCC[C@H]2C3=N/N=C2/NC(=O)CS2)cc1 101789598 KDHXCRQGJVRWCD-PRTQVNTJSA-N 464.591 4.081 30 1 JIEF N#Cc1c(-c2ccccc2O)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N 103134051 NDHNFFJVRYYGNG-ATZGPIRCSA-N 497.518 4.281 30 1 JIEF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587140676 IKQUPBCPYCNSFE-CQSZACIVSA-N 456.330 4.341 30 1 JIEF N#Cc1cc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1C#N 587204720 RUNKSXOQCBOMGG-DEOSSOPVSA-N 479.496 4.407 30 1 JIEF COCCNC1=C(Cl)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587704200 ILPXNYZXOAVUPV-IPQOISQHSA-N 479.777 4.249 30 1 JIEF COCCNC1=C(Cl)C(=O)c2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587706248 PFOUGBFVNWYMQD-AMXDTQDGSA-N 479.777 4.249 30 1 JIEF O=C(O)/C=C\c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)F 587892138 LJUOSDBJIPXNSY-YVMONPNESA-N 454.256 4.403 30 1 JIEF Nc1nc2cc(Br)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587898342 GLVUPXXKSGDKPO-UHFFFAOYSA-N 469.191 4.658 30 1 JIEF CN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(C#N)c1 1772636237 GDJXOVJKZJZXRM-UHFFFAOYSA-N 473.480 4.308 30 1 JIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(OC)c(OC)c1)=CCC[C@@]1(C)O[C@@H]21 1857604730 DEJRWHRLLFLZOC-GCQGVDGXSA-N 454.519 4.016 30 1 JIEF CC(=O)C=C(O)C(=Cc1ccc(O)c(O)c1)C1=C(O)C=C(C=Cc2ccc(O)c(O)c2)CC1=O 2356646315 XOPZNNXMKXMCKU-UHFFFAOYSA-N 462.454 4.348 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@H]([C@H]3C=C(O)OC3=O)[C@]21C 2356713915 WJZGKXBOZSGSHH-RPKGITIBSA-N 484.589 4.022 30 1 JIEF Cn1cncc1[C@@H](OCc1c(-c2cccc(F)c2F)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 13587369 GBZJRDYYHMFEPS-VWLOTQADSA-N 471.467 4.114 30 1 JIEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NCc2ccccc2)c2ccccc2)CC1 13833336 JGAHZDPLEUWCNS-SVBPBHIXSA-N 453.590 4.020 30 1 JIEF C=C1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCF 27206036 MLTXXTSEJXJGJU-WVJBFKCPSA-N 498.563 4.350 30 1 JIEF C=CCOC(=O)NCCSc1nc2ccc(NC(=O)CSc3ccccn3)cc2s1 33451507 KKZUGPMFEMRLOG-UHFFFAOYSA-N 460.606 4.426 30 1 JIEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 82230799 ZAJAYVXYTSXGEL-VRIWMYKFSA-N 459.564 4.142 30 1 JIEF N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)cc4)C[C@@H]2C3)c1 101086419 CNWBIDNIDQATHZ-VBCUVWSKSA-N 462.569 4.108 30 1 JIEF 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587892780 MSLZDFIRPHCRKT-UHFFFAOYSA-N 464.292 4.126 30 1 JIEF C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(OCCc3ccc(O)c(OC)c3)C=C(C)[C@@H](C[C@H]3OC(=O)C(=C)[C@@H]13)O2 2356287559 LPKUGBVMYRIVIC-GZPUVQHRSA-N 498.572 4.017 30 1 JIEF COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@@]2(C)Cc3ccccc3[C@H]2CC1=O 38142279 NHICCWGVFXWRNM-MIHVYDCKSA-N 458.602 4.233 30 3 JIEF Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)c1ccc(C#CC(C)(C)O)cc1 12028747 YCERWKPHFWYYPE-UHFFFAOYSA-N 471.557 4.441 30 1 JIEF CCCCCCCCS(=O)(=O)[C@](C)(Cc1ccc(OCCN2CCCCC2)cc1)C(=O)NO 34801921 XGFRXSAFARHCLC-RUZDIDTESA-N 482.687 4.133 30 1 JIEF COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)C(Sc3nnnn3C)=C(O)O2)cc1Cl 38147926 PGNDTIOWVGUQAU-NRFANRHFSA-N 464.975 4.243 30 1 JIEF CC[C@H]1[C@H](C)C[C@@H]2[C@@H]1C=C[C@H]1[C@H]3C/C=C/C(=O)NCCC[C@H]4NC(=O)/C(=C(O)/C=C/[C@@H]3C[C@H]21)C4=O 83922730 GHXZHWYUSAWISC-VNIFWETFSA-N 478.633 4.015 30 1 JIEF in-vitro O=C(O)c1cc(Br)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587086499 BHFBMSWWAQSCFF-UHFFFAOYSA-N 485.081 4.106 30 1 JIEF O=S(=O)(c1cccc(F)c1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 1857755365 XDQGJVAHXLJJMY-UHFFFAOYSA-N 475.407 4.439 30 1 JIEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC=C3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2356374124 OANZFDMTPSVEAT-ZJRQMENWSA-N 452.591 4.301 30 1 JIEF COc1ccccc1C#Cc1ccc([C@@H]2[C@H]3CN(CCC(F)(F)F)CCCCN3[C@H]2CO)cc1 95875687 QKINXIGIIZMJGG-RMTZWNOUSA-N 472.551 4.272 30 1 JIEF C#CCCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169365469 ZLSQZUKYIFZOES-QSHYMPABSA-N 464.562 4.119 30 1 JIEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 586949153 RTZVXLZPVRAIHH-UHFFFAOYSA-N 468.882 4.167 30 1 JIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)nc(Br)c1O 587889836 CAKIRUKBSFLCHC-UHFFFAOYSA-N 492.982 4.329 30 1 JIEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccc(C#N)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772637200 DQNSKSXXPOPXGN-XKLPYVQXSA-N 461.514 4.033 30 1 JIEF CC(C)(O)[C@@H]1CC[C@H]([C@@H]2CC[C@]3(C)C4=C([C@H](O)C[C@]23C)[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC4=O)[C@H]1O 2356407012 NCMHHGGEBVBXDI-VRCHALGYSA-N 488.709 4.404 30 1 JIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356578289 LYCUXBSMEHKLCL-RGRKMSEPSA-N 474.638 4.146 30 1 JIEF CC1=C(C)[C@H](O)[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@H]5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356699856 LLPCLUINZWXSIT-WXPTZUCKSA-N 454.607 4.236 30 1 JIEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356795006 LQLVKZWXCXBVQT-KQXCEUDESA-N 462.671 4.038 30 1 JIEF C=CCc1ccccc1OC[C@@H](O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1 49037068 XMFURVIUEDHOAW-QHCPKHFHSA-N 470.569 4.069 30 1 JIEF N#CC1(NC(=O)[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)CC1 72317659 LDGOTHYJHKJQQI-SFHVURJKSA-N 495.417 4.283 30 1 JIEF Cc1c(Br)cc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877272 BRVCONSRQFTQGJ-UHFFFAOYSA-N 455.135 4.473 30 1 JIEF CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@]12C 2356404230 HOSKJNBXHHQZGX-PNKPPNLFSA-N 464.558 4.484 30 1 JIEF COc1cc(CCNC[C@H](O)CO/N=C2/c3ccccc3[C@H]3CCCCC[C@]23OC)cc(OC)c1 26959271 YZZKNWDYPFABEZ-DWLFBDRZSA-N 482.621 4.064 30 1 JIEF COc1ccccc1/C=N/n1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n[nH]c1=S 43060342 VNWOXXPQEVSBIP-HZHRSRAPSA-N 450.545 4.331 30 1 JIEF N#Cc1ccc(C2(F)CCN(C(=O)c3ccc(Cl)c(NC(=O)N[C@H]4CCOC4)c3)CC2)cc1 98185812 UNZQLZJAESOGBW-IBGZPJMESA-N 470.932 4.223 30 1 JIEF CCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO 139366333 NSJPSUNAUBAKMH-FCHUYYIVSA-N 470.584 4.332 30 1 JIEF O=CC(C=O)c1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1[N+](=O)[O-] 587262297 QDHXZINCBNMAOO-UHFFFAOYSA-N 498.904 4.074 30 1 JIEF Cn1cc([C@]2(Cc3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1/C=C\C(=O)NO 587578943 SNTRMNPIGLKCGP-XITXUWOJSA-N 496.519 4.349 30 1 JIEF C=CCO[C@@H]1CCC2=C(O1)[C@@]13CO[C@@]4(OC(C)(C)O[C@@H]5[C@H]6CC[C@@H]1[C@]54C(=O)C6=C)[C@@H](O)[C@@H]3C(C)(C)C2 1772629309 WLNPPWGQHMJGMO-VHNUWTRMSA-N 498.616 4.016 30 1 JIEF CCN(CC)C(=O)Cn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccc(Cl)cc21 1857574431 LRPYMZJWLKSKFH-OCKHKDLRSA-N 457.918 4.163 30 1 JIEF CC(C)=CCCC(C)=CCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 1857622497 HLJKMMPNBJAFSQ-VUMMNPGNSA-N 494.632 4.005 30 1 JIEF COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C)cccc23)cc1 13489436 JFQFSHSHMHJPSW-UHFFFAOYSA-N 477.542 4.066 30 1 JIEF CCCC(=O)O[C@]1(C(=O)OCC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118934001 XYBMUVSILASTSL-SUYDQAKGSA-N 476.585 4.248 30 1 JIEF C[C@]1(c2ccc(F)cc2)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@]3(C)[C@]2(C(=O)CO)O1 253991749 QODLMMIYPYLOPJ-FVWVOVLMSA-N 468.565 4.466 30 1 JIEF O=C1C=C(NCc2ccc(Br)cc2)C(=O)C=C1NCc1ccc(Br)cc1 299828798 WULGZRRRCBBCDF-UHFFFAOYSA-N 476.168 4.011 30 1 JIEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583849 VINRAASHKBITPY-PSNDRKBRSA-N 470.481 4.275 30 1 JIEF O=C(O)/C=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)F 587892136 LJUOSDBJIPXNSY-VMPITWQZSA-N 454.256 4.403 30 1 JIEF CCN(CC)CCNC1=C(Cl)C(=O)c2ccccc2[C@]12c1c(ccc(OC)c1OC)C[C@@H](C)N2C 962575195 VSHZWOLZWRZEEJ-WRHNGFHOSA-N 498.067 4.402 30 1 JIEF Cn1nc(C(C)(C)C)c(C#N)c1-c1nc2c(OCCO)nc(-c3ccccc3Cl)cc2[nH]1 1772613743 PHZIKPMXVSTKTI-UHFFFAOYSA-N 450.930 4.219 30 1 JIEF CC(=O)N1C[C@H](C)C[C@@H]2O[C@]3(CC[C@@H]4C(=C3C)C(=O)[C@@H]3[C@@H]4CC=C4C[C@H](O)CC[C@@]43C)[C@H](C)[C@H]21 2356337995 JZUCJYFWBDCEME-VYBXVGOKSA-N 467.650 4.440 30 1 JIEF CC(=O)OCC(=CC[C@@H]1[C@]2(CC[C@@H]3C(C)(C)CCC[C@@]13C)CO2)[C@@H](COC(C)=O)OC(C)=O 2356562456 UOTXGLUIIGURHP-YIVIGHCGSA-N 464.599 4.372 30 1 JIEF O=C1/C(=C\c2cccc3ccccc23)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 100823652 LDINXOXSKGHJMD-FHELBRPCSA-N 479.576 4.372 30 1 JIEF N#Cc1ccc(F)c(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1 103299158 KBOVYMDGZOKMKJ-UHFFFAOYSA-N 463.313 4.064 30 1 JIEF CCCCCCCCCCCCC[C@@H](O)CCC[C@H](CC(=O)OC(CO)CO)OC(C)=O 238748525 KHVAXYUPTJGDTJ-DHIUTWEWSA-N 460.652 4.437 30 1 JIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O 2356594369 SAMXBYLRDCRTCV-MQNRADLISA-N 475.969 4.450 30 1 JIEF CC[C@H](C(=O)Nc1cccc(C#N)c1)n1c(=O)c(-c2ccccc2NC(C)=O)nc2ccccc21 8587207 HTBZRTWABJCGLY-HSZRJFAPSA-N 465.513 4.483 30 1 JIEF C[C@H]1CCC=C2C(=O)C=C([C@]3(CO)CC[C@](O)(CO)C4=C3C(=O)C3=CCC[C@H](C)[C@@]3(C)C4)C[C@@]21C 84722689 ZXTFCVATBJFEBU-GXRHTAMHSA-N 480.645 4.376 30 1 JIEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCC2)CCCO4)c1 103270786 IRNOTDPSGSUXEL-UXBLZVDNSA-N 453.546 4.122 30 1 JIEF C=C(C)[C@H](C[C@@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@H]3O[C@@]3(C)CC[C@H]12)OC(C)=O 197182213 SZTGVAKQVBJJHW-ISLFQYBASA-N 476.566 4.139 30 1 JIEF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)nc(C#N)c3[nH]2)C[C@@H](C)O1 586968514 PHWKLQRMIBVITF-BETUJISGSA-N 465.970 4.332 30 1 JIEF CC(C)(C)OC(=O)[C@@H](C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887681 YFJSUIXFABPOLD-SFHVURJKSA-N 458.345 4.048 30 1 JIEF N#Cc1cc(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894852 DFMBUHODJHKIFC-UHFFFAOYSA-N 469.109 4.180 30 1 JIEF CN1C(=O)C[C@H]2CN[C@@](CCCC3OCC(C)(C)CO3)(c3cccc(C#N)c3)c3cccc1c32 963031918 OZRNAAROOLKXPA-MMTVBGGISA-N 459.590 4.425 30 1 JIEF O=C(Nc1ccc2c[nH]nc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 1857635928 KRAPNJPTGLQHMG-UHFFFAOYSA-N 456.889 4.434 30 1 JIEF C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H](OC(C)=O)C3=C(C(C)C)[C@H](OC(C)=O)C[C@@]3(C)C[C@@]12O 2356799416 UKZUTXJYVYDFGT-FOUNSKSASA-N 462.583 4.025 30 1 JIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26402735 YOMGNBYFVXLGMB-BIQLSFLYSA-N 451.449 4.492 30 1 JIEF CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN 32840589 CKPBBEOJHAPPBT-HXUWFJFHSA-N 453.557 4.464 30 1 JIEF endogenous,in-man CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2cccc(C(=O)O)n2)[C@@]13C(=O)O 100931065 JGVHRSDKENSONK-DKOXUIPOSA-N 495.572 4.251 30 1 JIEF N#C[C@H]1C[C@@H](NC2(C(F)(F)F)CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 222980327 PZCXQQZRIRTUHZ-PVUWLOKVSA-N 466.895 4.297 30 1 JIEF Nc1nnc(SCc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)s1 587898920 PNSZZXBISXLPHS-UHFFFAOYSA-N 463.415 4.430 30 1 JIEF C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(OCCc3ccc(O)c(OC)c3)C=C(C)[C@@H](C[C@@H]3OC(=O)C(=C)[C@@H]31)O2 2356287561 LPKUGBVMYRIVIC-UXPKKJQYSA-N 498.572 4.017 30 1 JIEF CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OCCN 59206538 DSOWUEHXZJUNID-AQWUKCDYSA-N 451.541 4.240 30 1 JIEF in-vitro CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccc(Br)c(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906647 WGFANULYSPLZKE-KHHCVVQUSA-N 460.299 4.249 30 1 JIEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)c(Cl)c2)cn(Cc2c(F)cccc2F)c1=O 102991711 FCRBXBMPBUFVKM-NKVSQWTQSA-N 477.822 4.267 30 1 JIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 104113457 UEQLRTIPILKMFJ-QJKUZERASA-N 456.495 4.308 30 1 JIEF C[C@@H]1C(=O)O[C@H]([C@@]2(O)O[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H]1C 255277204 WMHYWWYFDIMEQK-QYYNZKLTSA-N 454.607 4.442 30 1 JIEF O=C(CCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3)ON1C(=O)CCC1=O 587516687 DQBZVDZTSIILPK-MHZLTWQESA-N 461.514 4.204 30 1 JIEF Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2cc(C(=O)N3CCO[C@@H](c4ccccc4)[C@H]3CO)ccc21 1911574834 AWMXHLQMVPWYKV-SXOMAYOGSA-N 491.551 4.168 30 1 JIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 2356544243 IMDXPIWXMDFASW-YNHSGCSHSA-N 451.611 4.394 30 1 JIEF C=C[C@]1(C)CC[C@H]2[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]12C 2356784735 PVMCWSPEXJJLJZ-CUUUIXTDSA-N 464.599 4.368 30 1 JIEF C/C(NC(=O)c1ccccc1)=C(/C(=O)c1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1 6019721 RNQHJAUDECDLLW-DDVBNKGPSA-N 465.546 4.245 30 1 JIEF C=CCNc1nc(NCC=C)nc(N2CCN(CC3c4ccccc4CCc4ccccc43)CC2)n1 13650720 ZYIXIZABAWLVTM-UHFFFAOYSA-N 481.648 4.120 30 1 JIEF CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC3)C(=O)N(C)C2CCCC2)cc1 25973311 VYPFJVYVLHXXNE-MHZLTWQESA-N 493.673 4.097 30 1 JIEF COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2C(F)(F)F)cc1 26404525 XRIJPQABKMSHIA-UHFFFAOYSA-N 480.464 4.229 30 1 JIEF CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN(C(C)C)C(C)C)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O 95588695 XZVZMFCTDZFTIX-JDKZARCISA-N 465.590 4.322 30 1 JIEF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO 95871621 QQMHEYPTNQVYQK-CMTIAEDTSA-N 493.554 4.100 30 1 JIEF CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OC)cc(OCC2CCCCC2)c1 115444831 JDJRYXWCRMVGLN-UHFFFAOYSA-N 482.605 4.017 30 1 JIEF CC[C@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c([C@]2(O)CC[C@@H](O)CC2)cn(O)c1=O 238771628 TURMFSNDIZERMD-QKZWNFPBSA-N 459.583 4.227 30 1 JIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=C[C@H](O)OC3=O)[C@]12C 299843833 NIASTLFJLAWIRP-MPYHTFHBSA-N 468.590 4.280 30 1 JIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccccc3F)CC2)n1 299850597 BXKUZZOHQNBGMS-UHFFFAOYSA-N 474.540 4.412 30 1 JIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@H]2c1cccc(F)c1 621441613 CAELZMQXWUUHNO-ZRAIQLBTSA-N 459.514 4.247 30 1 JIEF C[C@]1(c2ccc(N3CCN(CCO)CC3)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194984 UXAWPSOPUMFAGN-KYJUHHDHSA-N 466.629 4.187 30 1 JIEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1n1nnc(-c2ccccc2)c1I 1772597945 WUPZIJXCRARTKU-HXUWFJFHSA-N 497.292 4.233 30 1 JIEF CC=C(C)C(=O)[C@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)CC[C@@]4(C)[C@H]3C2)C1=O 2356430931 WVAGHYJGMXPWJS-FXWCHDCVSA-N 470.606 4.404 30 1 JIEF CCCCCCCCCCCC[C@H](O)CC[C@@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O 2356691320 FOIYITYVDXXNQM-HJOGWXRNSA-N 474.635 4.228 30 1 JIEF C=C(C)[C@H](O)[C@H](O)c1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@@H](C(=C)C)[C@H]4OC(C)=O 2356798402 PGFKRYLMEKVICB-GDWQBCHKSA-N 480.513 4.120 30 1 JIEF COc1ccccc1N/C(S)=N/N=C/c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12 8690932 VWSDHWLEPIAZBT-BUVRLJJBSA-N 471.608 4.083 30 1 JIEF Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C#N)c1 13611514 KEOSSYBRTAEQPD-UHFFFAOYSA-N 492.421 4.233 30 1 JIEF CN(c1ccc(N=[N+]=[N-])cc1)[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 36215820 ZGKLZGMAGDHXEN-VPXPBUPBSA-N 473.577 4.403 30 1 JIEF C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 44387219 LYCUXBSMEHKLCL-GESZSZFKSA-N 474.638 4.146 30 1 JIEF CCCCn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(C#N)c1=O 587429875 XLLMKNILQKMRQM-JIPXPUAJSA-N 474.488 4.065 30 1 JIEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H]2C=C[C@@]1(Br)[C@H]1C=C(Br)C(=O)[C@H]21 587461837 ZJCQVNKDIHWYDL-YLGSRSMSSA-N 494.179 4.476 30 1 JIEF CCOc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)c1O 587877808 HFVLMFFYABLJGV-UHFFFAOYSA-N 485.161 4.383 30 1 JIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)COc2ccc(C(=O)O)cc2OC)cc1 587906776 SDOQRVVATYQYOJ-UHFFFAOYSA-N 465.889 4.473 30 1 JIEF C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC)C(=O)CCCCC)cc1 1857607155 WALSEPKPGBCNSI-UHFFFAOYSA-N 491.053 4.412 30 1 JIEF CC[C@@H]1C[C@@H]2C[C@@H]3C=CC=CC(=O)NCCC[C@H]4NC(=O)C(=C4O)C(=O)C=CC=CC[C@@H]3[C@@H]2[C@H]1C 2356792349 JPLYOBYUBZMJIG-YGRNNJOHSA-N 478.633 4.325 30 1 JIEF CC1(C)Cc2c(sc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)cc3)c2C#N)CO1 4142558 RGUGGSPWRSTLIE-RWFYYTQISA-N 473.554 4.035 30 1 JIEF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccccc1OC 29127274 UGBDRUIYPPMGSS-NVIKKKOISA-N 495.535 4.229 30 1 JIEF CC(=O)O[C@H]1/C(=C/C[C@]2(C)[C@@H]3CCC[C@@]4(CO4)[C@@]3(C)CC[C@H]2C)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 29400578 GPUKAAJCYHLBCC-MICKWEIHSA-N 478.582 4.055 30 1 JIEF N#Cc1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962674824 WGHYGUIJYIXGCW-IZLXSDGUSA-N 478.508 4.405 30 1 JIEF C=CC(C)(C)c1[nH]c2c(CC=C(C)CO)cc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@@H](C)NC1=O 2356323738 MVKGYZYBPOAFAE-DVECYGJZSA-N 477.649 4.167 30 1 JIEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 2356422065 DLVOSEUFIRPIRM-HIZGURALSA-N 486.649 4.303 30 1 JIEF CC(C)[C@H](C)CC[C@](C)(O)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO 2356800673 RCYVHQDNTOQUPM-OIVYGHOLSA-N 464.687 4.262 30 1 JIEF N#CCNC(=O)C1(N[C@@H](c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1 28525738 BWTADDUGYRQSQU-DEOSSOPVSA-N 499.581 4.299 30 1 JIEF O=C(O)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1 28823602 YAHRSQPSOHWRFW-UHFFFAOYSA-N 488.356 4.013 30 1 JIEF C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)c(Cl)c(OC)c(Cl)c3OC)[C@@H](O)[C@@H]2CO1 38576764 UPGFIGSJKQUWJR-AHFGERQWSA-N 483.344 4.211 30 1 JIEF CCCn1c(C)nc2cc(C(=O)O)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888660 LKOQQYPUMSHHPB-UHFFFAOYSA-N 458.345 4.470 30 1 JIEF C=CCNc1nc(N)c([C@]2(c3ccc(Cl)cc3)NCCc3ccc(C(=O)N(C)C)cc32)s1 962929220 HKQOWUOYRHAPNJ-XMMPIXPASA-N 468.026 4.116 30 1 JIEF N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5[nH]c6c(c(=N)c45)CCCC6)CC3)c2c1 1857631531 KLYMURSGAZXARA-UHFFFAOYSA-N 450.590 4.244 30 1 JIEF CCCCCCCCCCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O 1857634033 PGHJLAYXZLZKHN-XMMPIXPASA-N 483.632 4.137 30 1 JIEF C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C 1857743236 YFQHRPDPSXSSOI-WBHYXPCFSA-N 452.591 4.027 30 1 JIEF CC1=CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@H](OC(=O)c3ccoc3)C[C@H]3C[C@@]12OC3(C)C 2356668089 CZRPXWCWVJAUKP-YZNHLIFESA-N 454.475 4.117 30 1 JIEF O=C(NO)[C@@H](CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1 1494448 NOCFVGZKPITVEY-SFHVURJKSA-N 480.977 4.416 30 1 JIEF CCCCCCCCN1C(=O)c2cccc3c(NCCN4CCN(C)CC4)ccc(c23)C1=O 49763088 DKLVCOVVRXFALT-UHFFFAOYSA-N 450.627 4.456 30 1 JIEF COC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103216681 GXODGJXGAHKZSB-UHFFFAOYSA-N 465.609 4.135 30 1 JIEF CC(=O)NCCNC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 103281332 LTFWKFKMJBATIG-UHFFFAOYSA-N 462.598 4.088 30 1 JIEF CC(C)C(=O)O[C@H](C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883835 AKEOYBKGTZWQMZ-NRFANRHFSA-N 462.329 4.029 30 1 JIEF C/C(=C1\C(=O)c2ccccc2[C@]12NCCc1cc(C)c(F)cc12)N1CCN(C(=O)c2ccco2)CC1 962376586 PUOPKZXHIWGFJC-AHQATDLNSA-N 485.559 4.045 30 1 JIEF COC1=C(OC)[C@H](OC(C)=O)[C@H](C/C=C(\C)CC/C=C(\C)C[C@H](O)/C=C(\C)CO)[C@@H](C)C1=O 1857634629 MQJJTTDUYLCOJW-LSLAFZQNSA-N 464.599 4.010 30 1 JIEF