PC-Compounds ::= { { id { id cid 71204050 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 11, 26, 11, 14, 14, 20, 18, 22, 18, 38, 39, 7, 23, 24, 8, 10, 9, 25, 12, 16, 13, 27, 17, 13, 28, 29, 15, 18, 19, 30, 31, 32, 20, 33, 21, 34, 35, 22, 36, 37 }, order { single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, 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, 39 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 66592, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 89282, 10, -4 }, { 83913, 10, -4 } }, y { { 6, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 118, 10, -2 }, { -56, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -206, 10, -2 }, { 10969, 10, -4 }, { 87, 10, -2 }, { 231, 10, -4 }, { 187, 10, -2 }, { 118, 10, -2 }, { 268, 10, -2 }, { 37, 10, -2 }, { -125, 10, -2 }, { -206, 10, -2 }, { -113, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 7, 7, 8, 9, 10, 11, 12, 15, 15, 17, 19, 21 }, aid2 { 11, 14, 14, 20, 18, 22, 8, 10, 9, 12, 13, 17, 13, 18, 19, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 337, 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 5 }, { 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 2 }, { 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 4 }, { 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 '00000371E07B80000000000000000000000000000000000000003C58 8000000000000001F000001C00100000000C00C11B043FB096C81000A002326764008280293102 A009D8A03864988828E2C0D9D1842408689002C8C8271080400E00000200000000000000040000 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 "2-(2-amino-3-pyridyl)-N-(m-tolylmethyl)pyrimidin-4-amine" }, { 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 "2-(2-amino-3-pyridinyl)-N-[(3-methylphenyl)methyl]-4-pyrim idinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminopyridin-3-yl)-N-[(3-methylphenyl)methyl]p yrimidin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminopyridin-3-yl)-N-[(3-methylphenyl)methyl]pyrimidi n-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-azanylpyridin-3-yl)-N-[(3-methylphenyl)methyl]pyrimid in-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(2-amino-3-pyridyl)pyrimidin-4-yl]-(3-methylbenzyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H17N5/c1-12-4-2-5-13(10-12)11-21-15-7-9-20-17( 22-15)14-6-3-8-19-16(14)18/h2-10H,11H2,1H3,(H2,18,19)(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OXKNHNOERDUXNG-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 "291.14839556" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H17N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC=C1)CNC2=NC(=NC=C2)C3=C(N=CC=C3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC=C1)CNC2=NC(=NC=C2)C3=C(N=CC=C3)N" }, { 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 { 767, 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 "291.14839556" } }, count { heavy-atom 22, 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 } } }