PC-Compound ::= { id { id cid 53350816 }, 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 }, element { cl, cl, n, n, n, n, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 21, 21, 21 }, aid2 { 18, 19, 22, 20, 22, 20, 38, 39, 22, 40, 41, 8, 9, 10, 11, 12, 13, 23, 24, 25, 26, 27, 28, 14, 29, 16, 30, 17, 31, 15, 32, 19, 20, 18, 33, 18, 34, 21, 35, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 29, right 14, rtop 32, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 5635, 10, -3 }, { 0, 10, 0 }, { 5635, 10, -3 }, { 3903, 10, -3 }, { 30369, 10, -4 }, { 4769, 10, -3 }, { 5635, 10, -3 }, { 5635, 10, -3 }, { 6635, 10, -3 }, { 4635, 10, -3 }, { 5635, 10, -3 }, { 6501, 10, -3 }, { 4769, 10, -3 }, { 4769, 10, -3 }, { 4769, 10, -3 }, { 6501, 10, -3 }, { 4769, 10, -3 }, { 5635, 10, -3 }, { 5635, 10, -3 }, { 3903, 10, -3 }, { 6501, 10, -3 }, { 4769, 10, -3 }, { 6635, 10, -3 }, { 7255, 10, -3 }, { 6635, 10, -3 }, { 4635, 10, -3 }, { 4015, 10, -3 }, { 4635, 10, -3 }, { 6172, 10, -3 }, { 7038, 10, -3 }, { 4232, 10, -3 }, { 4232, 10, -3 }, { 7038, 10, -3 }, { 4232, 10, -3 }, { 6811, 10, -3 }, { 7038, 10, -3 }, { 6191, 10, -3 }, { 25, 10, -1 }, { 30369, 10, -4 }, { 53059, 10, -4 }, { 4232, 10, -3 } }, y { { 981, 10, -2 }, { 4655, 10, -3 }, { 181, 10, -2 }, { 181, 10, -2 }, { 331, 10, -2 }, { 31, 10, -2 }, { 581, 10, -2 }, { 681, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 481, 10, -2 }, { 731, 10, -2 }, { 731, 10, -2 }, { 431, 10, -2 }, { 331, 10, -2 }, { 831, 10, -2 }, { 831, 10, -2 }, { 881, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 331, 10, -2 }, { 131, 10, -2 }, { 519, 10, -2 }, { 581, 10, -2 }, { 643, 10, -2 }, { 643, 10, -2 }, { 581, 10, -2 }, { 519, 10, -2 }, { 45, 10, -1 }, { 7, 10, 0 }, { 7, 10, 0 }, { 462, 10, -2 }, { 862, 10, -2 }, { 862, 10, -2 }, { 27731, 10, -4 }, { 362, 10, -2 }, { 38469, 10, -4 }, { 3, 10, 0 }, { 393, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 8, 8, 12, 13, 15, 15, 16, 17 }, aid2 { 19, 22, 20, 22, 12, 13, 16, 17, 19, 20, 18, 18 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 363, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B80000600000000000000000000000000000000003C4000 00000000000001C000001C02100000000E0A811E2033B096481000A003266264008280292105A0 099820304698882822C1DBD084240868800248C8270080C00F8400000000000000080000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "5-[(E)-3-(4-chlorophenyl)-3-methyl-but-1-enyl]-6-methyl-pyri midine-2,4-diamine;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "5-[(E)-3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimi dine-2,4-diamine;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "5-[(E)-3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimi dine-2,4-diamine;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "5-[(E)-3-(4-chlorophenyl)-3-methyl-but-1-enyl]-6-methyl-pyri midine-2,4-diamine;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[2-amino-5-[(E)-3-(4-chlorophenyl)-3-methyl-but-1-enyl]-6-me thyl-pyrimidin-4-yl]amine;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C16H19ClN4.ClH/c1-10-13(14(18)21-15(19)20-10)8-9-16 (2,3)11-4-6-12(17)7-5-11;/h4-9H,1-3H3,(H4,18,19,20,21);1H/p-1/b9-8+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "QIRHCEOSWRZXKS-HRNDJLQDSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 337098677, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C16H19Cl2N4-" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 33825486, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C(=NC(=N1)N)N)C=CC(C)(C)C2=CC=C(C=C2)Cl.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C(=NC(=N1)N)N)/C=C/C(C)(C)C2=CC=C(C=C2)Cl.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 778, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 337098677, 10, -6 } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 25 } }