PC-Compound ::= { id { id cid 54696640 }, 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 }, element { cl, cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24 }, aid2 { 16, 22, 12, 36, 10, 9, 10, 13, 23, 24, 8, 10, 12, 11, 25, 26, 14, 27, 28, 16, 17, 15, 15, 29, 18, 19, 30, 20, 21, 31, 23, 32, 24, 33, 22, 34, 22, 35, 37, 38 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 } }, y { { 15, 10, -1 }, { 45, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -4, 10, 0 }, { 0, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -3, 10, 0 }, { 0, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { 6077, 10, -4 }, { -826, 10, -4 }, { -23923, 10, -4 }, { -30826, 10, -4 }, { -131, 10, -2 }, { 31, 10, -2 }, { 169, 10, -2 }, { -431, 10, -2 }, { -188, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 181, 10, -2 }, { -512, 10, -2 }, { -269, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 11, 11, 12, 13, 14, 14, 16, 17, 18, 19, 20, 21 }, aid2 { 10, 13, 23, 24, 10, 12, 16, 17, 15, 15, 18, 19, 20, 21, 23, 24, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 529, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value binary '00000371C07B30000600000000000000000000000000000000003C4080 00000000000001C000001E02000800000C06C19A243C8093081200A80231775400828020312720 08D8213866D8082472C19391842008608600C8D9071888808E0400000000810000080000000102 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(4-pyridylmethyl) pyridin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(pyridin-4-ylmeth yl)-2-pyridinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(pyridin-4-ylmeth yl)pyridin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-[(2,4-dichlorophenyl)methyl]-4-oxidanyl-1-(pyridin-4-ylmet hyl)pyridin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-(2,4-dichlorobenzyl)-4-hydroxy-1-(4-pyridylmethyl)-2-pyrid one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C18H14Cl2N2O2/c19-14-2-1-13(16(20)10-14)9-15-17(23) 5-8-22(18(15)24)11-12-3-6-21-7-4-12/h1-8,10,23H,9,11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "VATYYHKVOCLGDL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 360043233, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C18H14Cl2N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 36122196, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "C1=CC(=C(C=C1Cl)Cl)CC2=C(C=CN(C2=O)CC3=CC=NC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "C1=CC(=C(C=C1Cl)Cl)CC2=C(C=CN(C2=O)CC3=CC=NC=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 534, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 360043233, 10, -6 } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }