PC-Compound ::= { id { id cid 25409 }, 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 }, element { i, i, i, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 20, 20, 23, 24, 24, 24 }, aid2 { 17, 18, 21, 16, 35, 16, 22, 37, 22, 23, 19, 23, 36, 11, 12, 16, 25, 13, 26, 27, 14, 28, 29, 15, 30, 31, 17, 18, 22, 32, 33, 19, 20, 21, 21, 34, 24, 38, 39, 40 }, order { 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, double, single, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 16, below 25, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 68671, 10, -4 }, { 23291, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 } }, y { { 231, 10, -2 }, { -69, 10, -2 }, { 231, 10, -2 }, { -219, 10, -2 }, { -69, 10, -2 }, { -419, 10, -2 }, { -419, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { -69, 10, -2 }, { -119, 10, -2 }, { 31, 10, -2 }, { -219, 10, -2 }, { 81, 10, -2 }, { -269, 10, -2 }, { -119, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 231, 10, -2 }, { 81, 10, -2 }, { 181, 10, -2 }, { -369, 10, -2 }, { 381, 10, -2 }, { 481, 10, -2 }, { -38, 10, -2 }, { -12977, 10, -4 }, { -6074, 10, -4 }, { 8926, 10, -4 }, { 2023, 10, -4 }, { -20823, 10, -4 }, { -27726, 10, -4 }, { -27977, 10, -4 }, { -21074, 10, -4 }, { 5, 10, -1 }, { -25, 10, -1 }, { 362, 10, -2 }, { -481, 10, -2 }, { 481, 10, -2 }, { 543, 10, -2 }, { 481, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 14, 14, 17, 18, 19, 20 }, aid2 { 11, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 476, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E0723800000300000000000000000000000000000000300000 000000000000010000001E00300800000D0883980032C882C00200880225D25800820000210000 008801004488082032C09091846008649400C8C80798C8F08E0000004000000000000000800000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(3-acetamido-2,4,6-triiodo-phenyl)methyl]hexanedioic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(3-acetamido-2,4,6-triiodophenyl)methyl]hexanedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(3-acetamido-2,4,6-triiodophenyl)methyl]hexanedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[3-acetamido-2,4,6-tris(iodanyl)phenyl]methyl]hexanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(3-acetamido-2,4,6-triiodo-benzyl)adipic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C15H16I3NO5/c1-7(20)19-14-11(17)6-10(16)9(13(14)18) 5-8(15(23)24)3-2-4-12(21)22/h6,8H,2-5H2,1H3,(H,19,20)(H,21,22)(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "CCSBZMWWQCYNDN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 670816267, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C15H16I3NO5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 67100465, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)NC1=C(C=C(C(=C1I)CC(CCCC(=O)O)C(=O)O)I)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)NC1=C(C=C(C(=C1I)CC(CCCC(=O)O)C(=O)O)I)I" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 670816267, 10, -6 } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }