54365501 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 8 8 8 8 8 8 8 8 7 7 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 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 20 21 22 23 23 24 25 25 26 9 17 10 18 17 18 19 43 20 44 21 45 22 46 19 20 21 22 12 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 23 24 25 26 24 39 40 26 41 42 1 1 1 1 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 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 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 8.551 4.2208 6.8189 5.9529 6.7909 10.311 5.9809 2.4608 8.551 4.2208 6.8189 5.9529 6.8189 5.9529 7.6849 5.0868 7.6849 5.0868 7.7419 9.36 5.0298 3.4118 8.051 9.051 4.7208 3.7208 7.031 7.4295 5.7408 5.3423 6.6068 6.2083 6.1649 6.5635 7.897 8.2955 4.8748 4.4763 7.6865 9.4154 5.0852 3.3564 6.3301 10.7718 6.4416 2 3.25 -3.25 3.25 -3.25 4.5288 4.5288 -4.5288 -4.5288 4.25 -4.25 0.25 -0.25 1.25 -1.25 1.75 -1.75 2.75 -2.75 4.8378 4.8378 -4.8378 -4.8378 5.7888 5.7888 -5.7888 -5.7888 -0.3326 0.3577 0.3326 -0.3577 1.8326 1.1423 -1.8326 -1.1423 1.1674 1.8577 -1.1674 -1.8577 6.2904 6.2904 -6.2904 -6.2904 4.9436 4.9436 -4.9436 -4.9436 8 8 8 8 8 8 8 8 8 8 9 9 10 10 19 20 21 22 23 25 19 20 21 22 23 24 25 26 24 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C00000000000000000000000000000162C0000000000000000000000001E000001E00040800000800819200308C92181200A80020F24C00828020212220289821366C9C0826D2428083045008444011C05001E8C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2,5-dihydroxypyrrol-1-yl) octanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octanedioic acid bis(2,5-dihydroxy-1-pyrrolyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2,5-dihydroxypyrrol-1-yl) octanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2,5-dihydroxypyrrol-1-yl) octanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[2,5-bis(oxidanyl)pyrrol-1-yl] octanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 suberic acid bis(2,5-dihydroxypyrrol-1-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h7-10,19-22H,1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UPMPIZSUYOSNOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.12196560 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H20N2O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(N(C(=C1)O)OC(=O)CCCCCCC(=O)ON2C(=CC=C2O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(N(C(=C1)O)OC(=O)CCCCCCC(=O)ON2C(=CC=C2O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 143 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.12196560 26 0 0 0 0 0 0 0 1 -1