2830454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 20 20 20 21 21 22 22 22 23 25 25 26 26 27 28 29 30 30 31 31 32 33 34 35 35 35 36 36 37 37 37 17 37 12 19 18 25 23 33 26 35 28 36 18 19 24 11 19 41 13 18 38 14 15 16 17 39 40 42 43 44 45 46 47 48 49 50 51 52 21 24 33 27 30 23 24 31 29 29 32 27 28 53 34 54 34 55 32 56 57 58 59 36 60 61 62 63 64 65 66 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 11 10 13 18 38 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 5.4718 3.7282 8.0602 11.5903 15.9484 15.9484 7.1884 4.6 11.5903 5.4602 6.3282 2.8641 6.332 2 2.3608 3.3674 5.4679 7.1923 4.5961 12.4564 13.3224 10.7243 10.7243 11.5903 8.9243 15.0544 14.1884 15.0544 9.8304 13.3224 9.8304 8.9243 12.4564 14.1884 16.8544 16.8544 4.6077 5.7924 6.5463 6.9422 5.4578 1.6879 1.4643 2.3121 2.8965 2.0487 1.825 2.8317 3.6795 3.9032 5.2536 4.8578 14.1884 9.8375 12.7854 9.8375 8.3886 12.9933 14.1884 17.0635 17.4653 17.4653 17.0635 4.2956 4.072 4.9198 -2.7827 0.2106 -0.2727 -0.2486 1.2168 3.2861 1.2239 -1.2861 2.7514 0.2172 -0.2794 -0.2928 -1.2794 -0.7961 0.5713 -1.1569 -1.7827 0.2239 -0.2861 1.2514 1.7514 1.2514 0.2514 1.7514 0.2306 1.7514 1.2514 2.7514 -0.2833 2.7514 1.7861 1.2722 0.2514 3.2514 1.7306 2.7722 -3.2861 -0.5915 -1.8612 -1.1694 0.8372 -0.2604 -1.1082 -1.3318 0.8834 1.1071 0.2593 -1.4689 -1.6926 -0.8448 -1.201 -1.8928 0.6314 -0.9032 3.0614 2.406 1.5843 -0.0586 3.8714 1.1469 1.8367 2.6661 3.3559 -2.7503 -3.5981 -3.8218 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 11 20 20 21 21 22 22 22 23 25 25 26 26 28 30 31 23 33 13 24 33 27 30 23 24 31 29 29 32 27 28 34 34 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 871 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3C00400000000000000000000000000000000000346081000000000000914000001E04100000000C6CE5D806B20E82C004088802A0D218000208002420100888818E88C90F2736A4353A8F3B62A5F6151AA98788ECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-chromen-7-yl] 2-(tert-butoxycarbonylamino)-4-methylsulfanyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-(methylthio)butanoic acid [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-benzopyran-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxidanylidene-chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(tert-butoxycarbonylamino)-4-(methylthio)butyric acid [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-keto-chromen-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H29NO8S/c1-27(2,3)36-26(31)28-20(9-12-37-4)25(30)35-17-6-7-18-22(14-17)34-15-19(24(18)29)16-5-8-21-23(13-16)33-11-10-32-21/h5-8,13-15,20H,9-12H2,1-4H3,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GSNXHOGGVFKKQF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.16138806 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H29NO8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)NC(CCSC)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)NC(CCSC)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.16138806 37 1 0 1 0 0 0 0 1 -1