PC-Compound ::= { id { id cid 68908281 }, 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 { o, n, n, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 16, 17, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 16, 8, 9, 12, 9, 18, 15, 18, 15, 32, 33, 17, 22, 20, 37, 38, 13, 14, 23, 10, 11, 15, 12, 16, 24, 26, 27, 28, 25, 29, 30, 17, 19, 31, 20, 34, 21, 22, 35, 36 }, order { double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 { { 43211, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 82816, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 66353, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 72566, 10, -4 }, { 5403, 10, -3 }, { 58819, 10, -4 }, { 38596, 10, -4 }, { 58396, 10, -4 }, { 65741, 10, -4 }, { 60953, 10, -4 }, { 3907, 10, -3 }, { 47826, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 64427, 10, -4 }, { 85311, 10, -4 }, { 74492, 10, -4 }, { 88883, 10, -4 }, { 8089, 10, -3 } }, y { { 21902, 10, -4 }, { -11141, 10, -4 }, { -13093, 10, -4 }, { 1907, 10, -4 }, { 16907, 10, -4 }, { 26027, 10, -4 }, { 3698, 10, -4 }, { -20646, 10, -4 }, { -8093, 10, -4 }, { 1907, 10, -4 }, { 4954, 10, -4 }, { -3093, 10, -4 }, { -22708, 10, -4 }, { -28089, 10, -4 }, { 6907, 10, -4 }, { 14459, 10, -4 }, { 16521, 10, -4 }, { -8093, 10, -4 }, { 9078, 10, -4 }, { 11141, 10, -4 }, { 20646, 10, -4 }, { 28089, 10, -4 }, { -16031, 10, -4 }, { -3093, 10, -4 }, { -23948, 10, -4 }, { -28775, 10, -4 }, { -23986, 10, -4 }, { -16641, 10, -4 }, { -32704, 10, -4 }, { -3223, 10, -3 }, { -11193, 10, -4 }, { 20007, 10, -4 }, { 20007, 10, -4 }, { 3185, 10, -4 }, { 21924, 10, -4 }, { 33982, 10, -4 }, { 4976, 10, -4 }, { -2196, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 6, 6, 9, 10, 10, 11, 17, 19, 20, 21 }, aid2 { 9, 12, 9, 18, 15, 18, 17, 22, 10, 11, 15, 12, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 417, 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 6 }, { 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 '00000371E073A0000000000000000000000000000001600000002C5800 00000000005801FE00001E00100000000C2CC19F043FF0DF4C1000A803B67764008280293702A0 09D821B864D888287AC0DDF1842588689002C8C9E71C88C00E8000000000000000000000000000 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 "(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino- 2-pyridyl)methanone" }, { 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 "(4-amino-7-propan-2-yl-5-pyrrolo[2,3-d]pyrimidinyl)-(4-amino -2-pyridinyl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino pyridin-2-yl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-aza nylpyridin-2-yl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino- 2-pyridyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C15H16N6O/c1-8(2)21-6-10(12-14(17)19-7-20-15(12)21) 13(22)11-5-9(16)3-4-18-11/h3-8H,1-2H3,(H2,16,18)(H2,17,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZGKGCJGGTFKBBL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 296138559, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C15H16N6O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 29632714, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)N1C=C(C2=C1N=CN=C2N)C(=O)C3=NC=CC(=C3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)N1C=C(C2=C1N=CN=C2N)C(=O)C3=NC=CC(=C3)N" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 296138559, 10, -6 } } }, 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 8 } }