smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc([C@@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)[C@H]4[C@H]2CO[C@@]4(O)C3=O)ccc1O 248123399 CYGIJEJDYJOUAN-XCNSZQKYSA-N 482.441 0.991 0 30 JCAC biogenic O=C(O)CCOCCOCCOCCNc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2048464846 HYRLBRBJUKIXJO-SFHVURJKSA-N 463.487 0.384 0 30 JCAC Cc1cn(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)nc1O 31490438 ANXCZPZRWXKMST-MOROJQBDSA-N 473.511 0.828 0 30 JCAC CN1CCN(NC(=O)[C@@H](CCCNC(=N)N)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)CC1 725712457 YVKGPVNMAKDLJE-GOSISDBHSA-N 474.997 0.975 0 30 JCAC CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H]3O)[C@H]2O)cc1F 102210499 VTELESLWOUWJLQ-FHFNLSKQSA-N 475.470 0.251 0 30 JCAC CC(C)NC[C@@H](COc1cccc2[nH]c3ccccc3c12)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 96341983 YVGANMXWFYPODN-QQUCRPHXSA-N 474.510 0.975 0 30 JCAC C=C(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC 33680525 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CC(C)[C@H]1CC[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CC1 575418122 YTIRWNSTJVSCRW-ZYONZBPOSA-N 493.553 0.612 0 30 JCAC COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O 143001325 BLLTXLXSBUMNOK-VLXBDIDVSA-N 474.418 0.534 0 30 JCAC COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc1O 147548735 ZJAUSIDLRFYKAG-MIUGBVLSSA-N 462.407 0.059 0 30 JCAC CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)O 725326486 BSPZFJDYQHDZNR-WOCWXWTJSA-N 485.559 0.545 0 30 JCAC CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575229412 DUXJAHFLYZUOPT-QUXXCFOZSA-N 477.422 0.366 0 30 JCAC Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cccc2c1=O 35645235 QTFLEEJQZRBOAR-USAWPYOZSA-N 456.403 0.817 0 30 JCAC CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253489304 DUXJAHFLYZUOPT-PQTWGXLHSA-N 477.422 0.366 0 30 JCAC CN(C[C@@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 31350053 GLSBTKIRCIEEJO-AAEUAGOBSA-N 458.479 0.031 0 30 JCAC C[C@H](c1cnc2nc(N)[nH]c(=O)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 38515290 FLWWDYNPWOSLEO-MFKMUULPSA-N 469.458 0.541 0 30 JCAC COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OC2 39937323 QBMSTEZXAMABFF-XLJATGPUSA-N 496.465 0.084 0 30 JCAC CN1CCN2c3ccccc3Cc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]2C1 77300725 ITNHGSGVULVUQW-TYTICQBYSA-N 456.495 0.355 0 30 JCAC in-vitro CN1CCN(NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)CC1 725712458 YVKGPVNMAKDLJE-SFHVURJKSA-N 474.997 0.975 0 30 JCAC Cc1ncc(C[n+]2csc(CCOCCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 31439924 ZBGOWTNFROYWAK-UHFFFAOYSA-O 469.373 0.858 0 30 JCAC CC(C)(C)C(=O)NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 263584551 WINXZTPCQCYLNM-QYVSTXNMSA-N 456.352 0.295 0 30 JCAC COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 44963898 PXWZKGRCFSHAMN-OVUIAQIESA-N 482.482 0.206 0 30 JCAC in-vitro Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1 4215226 HGXLJRWXCXSEJO-GMSGAONNSA-N 470.480 0.294 0 30 JCAC biogenic,in-man CS(=O)(=O)NCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 725712437 VYRMTABWAHOCLA-MRXNPFEDSA-N 498.009 0.362 0 30 JCAC CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 238809355 QMNWISYXSJWHRY-IZPZSTDWSA-N 784.981 0.724 0 30 JCAC C[C@@H](CCCC(C)(C)O)N[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 13883291 UOHRDJCCUZRVBF-YRGUDCOPSA-N 474.455 0.064 0 30 JCAC O=C(O)CCOCCOCCOCCNc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2048464845 HYRLBRBJUKIXJO-GOSISDBHSA-N 463.487 0.384 0 30 JCAC CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 144616472 DUXJAHFLYZUOPT-OPKIRLMFSA-N 477.422 0.366 0 30 JCAC CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@H]3O)[C@H]2O)cc1F 575232507 VTELESLWOUWJLQ-LQMUIDTKSA-N 475.470 0.251 0 30 JCAC COc1ccc(-c2cc(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc1O 147548952 ZJAUSIDLRFYKAG-VOFPXKNKSA-N 462.407 0.059 0 30 JCAC Cc1cnc2cc3c(cc2n1)nc(Nc1nc2c(=O)[nH]c(N)nc2n1[C@H]1C[C@@H](O)[C@@H](CO)O1)n3C 77286819 WVEUJGXCHJHAOX-RBSFLKMASA-N 478.473 0.224 0 30 JCAC in-vitro Cc1cc2c(cn1)=C1OC=2[C@]1(/C=C/C=C/[C@@]1([n+]2ccccc2)C2=c3cnc(C)cc3=C1O2)[n+]1ccccc1 141763435 QRDJJXVCYDRKRR-SMROUZJHSA-N 496.570 0.792 0 30 JCAC COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O 95620844 NEAWXAXVQDDFJL-CYCKLWOHSA-N 478.406 0.084 0 30 JCAC endogenous,in-man CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1 8637032 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CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O 217531324 BSPZFJDYQHDZNR-XLSPSMHOSA-N 485.559 0.545 0 30 JCAC CC(=O)O[C@@H]1[C@H](CO)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 65747745 FKGDWIJBIHCCST-PQZYZXGRSA-N 464.423 0.993 0 30 JCAC CN(C)N(C(=O)c1ccccc1)[C@@H](C[C@@H](C(=O)O)c1cnc2nc(N)nc(N)c2n1)C(=O)O 223635526 MXLUCKUSJPJFLC-YPMHNXCESA-N 454.447 0.215 0 30 JCAC Cc1cnc2cc3c(cc2n1)nc(Nc1nc2c(O)nc(N)nc2n1[C@H]1C[C@H](O)[C@@H](CO)O1)n3C 575346861 WVEUJGXCHJHAOX-RRFJBIMHSA-N 478.473 0.637 0 30 JCAC in-vitro CC(=O)OC[C@@H]1O[C@@H](OCCSC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 35636245 GXVQXAUNYBLARZ-OBVSXPTNSA-N 450.462 0.366 0 30 JCAC C[C@@H](c1cnc2nc(N)nc(N)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 4823024 PDZWMZKEQIIYKL-GWCFXTLKSA-N 468.474 0.829 0 30 JCAC CC(=O)O[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O 575417461 FKGDWIJBIHCCST-MSEOUXRUSA-N 464.423 0.993 0 30 JCAC CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)OCC3 575418612 XJZNMEMKZBFUIZ-LVDXXPOPSA-N 463.483 0.734 0 30 JCAC O=C(Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I)c1ccccc1 95921564 NIHRRVGTTLNUQZ-YNEHKIRRSA-N 457.224 0.741 0 30 JCAC COC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 97975473 GCFDADXDOSHULB-IVPXXNPKSA-N 468.411 0.545 0 30 JCAC CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 28965093 UUVPYTIBUIBXTJ-ZDUSSCGKSA-N 454.447 0.268 0 30 JCAC C[C@H](CCCC(C)(C)O)N[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 3913964 UOHRDJCCUZRVBF-RSUGUSAISA-N 474.455 0.064 0 30 JCAC CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O 725326484 BSPZFJDYQHDZNR-TVKQPGBESA-N 485.559 0.545 0 30 JCAC CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O 725236957 BSPZFJDYQHDZNR-MIALQEHNSA-N 485.559 0.545 0 30 JCAC COc1c(C)c2c(c(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 13550006 BYFGTSAYQQIUCN-JIWRSLBBSA-N 496.465 0.299 0 30 JCAC CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC1 103586539 YTIRWNSTJVSCRW-VBYSEHRMSA-N 493.553 0.612 0 30 JCAC in-vitro COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 102207649 PXWZKGRCFSHAMN-QEJCBGMSSA-N 482.482 0.206 0 30 JCAC COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O 575418421 NEAWXAXVQDDFJL-VESVVSBFSA-N 478.406 0.084 0 30 JCAC C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CCC2=O 118912878 BRPLOVMHAFXVOQ-RNMOIHFJSA-N 482.570 0.846 0 30 JCAC CCS[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O 8637045 SYNRYQHSDXROJJ-MFKWGIFDSA-N 494.515 0.919 0 30 JCAC COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1O 575418420 NEAWXAXVQDDFJL-NSJOSITMSA-N 478.406 0.084 0 30 JCAC CC(=O)OC[C@@H]1O[C@@H](O[C@H](C(N)=O)c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575418508 QXCHUKFHDDLXBX-VLRXXATKSA-N 481.454 0.313 0 30 JCAC COc1cc([C@@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@H]2CO[C@@]4(O)C3=O)ccc1O 248123395 CYGIJEJDYJOUAN-RHXCVEGWSA-N 482.441 0.991 0 30 JCAC biogenic COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O 575418419 NEAWXAXVQDDFJL-DSHXAGAUSA-N 478.406 0.084 0 30 JCAC COc1cc(NCc2cnc3nc(N)nc(N)c3n2)ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O 33853826 OVJUDHZWHNUDBB-LBPRGKRZSA-N 470.446 0.253 0 30 JCAC CC1=C[C@@H](C(=O)NOCCO)N(Cc2ccc(I)cc2F)N(C)C1=O 108646839 UXFDIDMWRXTXBG-AWEZNQCLSA-N 463.247 0.974 0 30 JCAC CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)O 725236956 BSPZFJDYQHDZNR-AXVVYFOYSA-N 485.559 0.545 0 30 JCAC 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COC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 97975472 GCFDADXDOSHULB-VPMQLGLMSA-N 468.411 0.545 0 30 JCAC NCCO/N=C(\CCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(C(F)(F)F)cc1 106047225 BFHCANBAKJDDQR-PMMBLCPPSA-N 480.436 0.464 0 30 JCAC C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H]([C@H](O)C(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O 100096538 GNDFCKYSZIORHG-VGRBIXOBSA-N 477.642 0.943 0 30 JCAC CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@@H]3C[C@H]12 3620858 FMTDIUIBLCQGJB-ATVKTHLJSA-N 464.858 0.265 0 30 JCAC in-vitro CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H]1OC(C)=O 35326564 FKGDWIJBIHCCST-MIUGBVLSSA-N 464.423 0.993 0 30 JCAC in-vitro CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O 217531236 BSPZFJDYQHDZNR-LJCCNALRSA-N 485.559 0.545 0 30 JCAC CC1=C[C@H](C(=O)NOCCO)N(Cc2ccc(I)cc2F)N(C)C1=O 108646835 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CCCS(=O)(=O)c1nc(Cl)c2nnn([C@@H]3C[C@H](OCCO)[C@H]4OC(C)(C)O[C@H]43)c2n1 214489090 BQLQRYQMPMXBLI-RSLMWUCJSA-N 461.928 0.901 0 30 JCAC NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O 15721999 AMLYCRQBBAKVBH-PMVMPFDFSA-N 494.596 0.570 0 30 JCAC COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 35645526 PXWZKGRCFSHAMN-CGZIJNGSSA-N 482.482 0.206 0 30 JCAC CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF 25668021 SUUHZYLYARUNIA-DHSIGJKJSA-N 453.467 0.940 0 30 JCAC CCCS(=O)(=O)c1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@@H]23)n1 214488883 DBAYLPANSPZZNS-RSLMWUCJSA-N 450.945 0.978 0 30 JCAC CC(C)NC[C@H](COc1cccc2[nH]c3ccccc3c12)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 96341984 YVGANMXWFYPODN-AJLNPBRBSA-N 474.510 0.975 0 30 JCAC CCOC(=O)c1c(N)sc2c1[C@H](C(=O)OC)[C@@H](C(=O)OC)C(C(=O)OC)=C2C(=O)OC 196256676 YPMFWOFSHPEQLH-DTWKUNHWSA-N 455.441 0.666 0 30 JCAC CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 22055970 DUXJAHFLYZUOPT-JUMAPTCESA-N 477.422 0.366 0 30 JCAC COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)OC2 575228728 QBMSTEZXAMABFF-KYXSUUJWSA-N 496.465 0.084 0 30 JCAC CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](CO)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@@H]1OC(C)=O 44699743 FKGDWIJBIHCCST-AOIWZFSPSA-N 464.423 0.993 0 30 JCAC COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H]3O[C@H]3C(=O)O)CC2)c(OC)c1OC 33886169 TUGUBLBOXZXUBY-ORYQWCPZSA-N 493.557 0.740 0 30 JCAC CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@@H]2OC(C)(C)O[C@@H]12 22061461 SRBUDLXECXRPCA-NMSKTSORSA-N 474.259 0.567 0 30 JCAC in-vitro COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3O[C@H]3C(=O)O)CC2)c(OC)c1OC 13537934 TUGUBLBOXZXUBY-ZLGUVYLKSA-N 493.557 0.740 0 30 JCAC C[C@H](c1cnc2nc(N)nc(N)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 4823026 PDZWMZKEQIIYKL-MFKMUULPSA-N 468.474 0.829 0 30 JCAC CC(=O)N[C@H]1[C@H](Oc2ccccc2C=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8834014 JRUUVHXGXKCSTK-PFAUGDHASA-N 451.428 0.534 0 30 JCAC C[C@@H](c1cnc2nc(N)[nH]c(=O)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 38515289 FLWWDYNPWOSLEO-GWCFXTLKSA-N 469.458 0.541 0 30 JCAC CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 112022577 MODXUQZMEBLSJD-VCDUNCIKSA-N 467.603 0.271 0 30 JCAC COCCOC(=O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8618257 ZOEHZJLMNVNPBB-UHFFFAOYSA-N 450.473 0.553 0 30 JCAC