PC-Compounds ::= { { id { id cid 66490504 }, 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 }, element { n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15 }, aid2 { 5, 11, 8, 11, 11, 16, 26, 16, 6, 7, 9, 10, 8, 17, 14, 12, 18, 13, 19, 15, 23, 15, 24, 20, 21, 22, 25 }, order { double, single, single, double, single, single, single, triple, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 71962, 10, -4 } }, y { { -75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 106, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { 225, 10, -2 }, { 287, 10, -2 }, { 225, 10, -2 }, { -44, 10, -2 }, { -287, 10, -2 }, { -206, 10, -2 }, { -137, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 6, 6, 7, 9, 10, 12, 13 }, aid2 { 5, 11, 8, 11, 7, 9, 10, 8, 12, 13, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 263, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07380000000000000000000000000000000000000003C40 0000000000000001C000001C00100000000C08811E00339096C81000B003246264008280292102 A00998203064988828A2C0D9D184240868800248C8271080800E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-methyl-6-phenyl-pyrimidin-2-yl)cyanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-methyl-6-phenyl-2-pyrimidinyl)cyanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-methyl-6-phenylpyrimidin-2-yl)cyanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-methyl-6-phenylpyrimidin-2-yl)cyanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-methyl-6-phenyl-pyrimidin-2-yl)cyanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-methyl-6-phenyl-pyrimidin-2-yl)cyanamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H10N4/c1-9-7-11(10-5-3-2-4-6-10)16-12(15-9)14- 8-13/h2-7H,1H3,(H,14,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PLXKPLMOPYKHSV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "210.090546336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H10N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "210.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=NC(=N1)NC#N)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=NC(=N1)NC#N)C2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 616, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "210.090546336" } }, count { heavy-atom 16, 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 -1 } } }