PC-Compounds ::= { { id { id cid 56016 }, atoms { aid { 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 }, element { i, i, i, o, o, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 25, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35 }, aid2 { 19, 20, 24, 17, 49, 23, 35, 25, 30, 60, 31, 61, 26, 27, 33, 62, 34, 63, 16, 18, 25, 26, 28, 47, 27, 29, 48, 17, 36, 37, 23, 38, 19, 20, 21, 22, 24, 27, 24, 26, 39, 40, 32, 30, 41, 42, 31, 43, 44, 33, 45, 34, 46, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 4, top 16, bottom 23, below 38, parity any, type tetrahedral }, tetrahedral { center 30, above 7, top 28, bottom 33, below 45, parity any, type tetrahedral }, tetrahedral { center 31, above 8, top 29, bottom 34, below 46, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 4269, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 63301, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 92097, 10, -4 }, { 88112, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 71962, 10, -4 }, { 48059, 10, -4 }, { 6001, 10, -3 }, { 5755, 10, -3 }, { 5135, 10, -3 }, { 4515, 10, -3 }, { 100757, 10, -4 }, { 96772, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 89091, 10, -4 }, { 9136, 10, -3 }, { 82891, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 100021, 10, -4 }, { 2, 10, 0 } }, y { { 905, 10, -3 }, { 905, 10, -3 }, { -2095, 10, -3 }, { 3905, 10, -3 }, { 4905, 10, -3 }, { 1905, 10, -3 }, { -4095, 10, -3 }, { -4095, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { -5095, 10, -3 }, { -5095, 10, -3 }, { 1905, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { 3405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { 3905, 10, -3 }, { -1095, 10, -3 }, { 2405, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { 3405, 10, -3 }, { -4095, 10, -3 }, { -4095, 10, -3 }, { 5405, 10, -3 }, { 18224, 10, -4 }, { 25127, 10, -4 }, { 3095, 10, -3 }, { 33224, 10, -4 }, { 40127, 10, -4 }, { -27027, 10, -4 }, { -20124, 10, -4 }, { -20124, 10, -4 }, { -27027, 10, -4 }, { -4215, 10, -3 }, { -4215, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { 4525, 10, -3 }, { 3405, 10, -3 }, { 4025, 10, -3 }, { 3405, 10, -3 }, { -42027, 10, -4 }, { -35124, 10, -4 }, { -35124, 10, -4 }, { -42027, 10, -4 }, { 48681, 10, -4 }, { 5715, 10, -3 }, { 59419, 10, -4 }, { -4715, 10, -3 }, { -4715, 10, -3 }, { -5405, 10, -3 }, { -5405, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy }, aid1 { 17, 18, 18, 19, 20, 21, 22, 30, 31 }, aid2 { 4, 19, 20, 21, 22, 24, 24, 7, 8 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 668, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B3C000003000000000000000000000000000000003000 00000000000000010000001E00300800000C1CE3980602C083C006008802055050008200002500 000088810844C80B3032C09491846108629600DBC9071C8B408E00000240000000000000048000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[acetyl-(2-hydroxy-3-methoxy-propyl)amino]-N1,N3-bis(2,3 -dihydroxypropyl)-2,4,6-triiodo-benzene-1,3-dicarboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-N1,N3-bis(2,3- dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-< I>N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(2, 3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N1,N3-bis[2,3-bis(oxidanyl)propyl]-5-[ethanoyl-(3-methoxy- 2-oxidanyl-propyl)amino]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[acetyl-(2-hydroxy-3-methoxy-propyl)amino]-N,N '-diglyceryl-2,4,6-triiodo-isophthalamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)1 3(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,3 0-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IUNJANQVIJDFTQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "834.8960" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H28I3N3O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "835.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC (CO)O)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC (CO)O)I" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 189, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "834.8960" } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }