PC-Compound ::= { id { id cid 70680606 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 6, 8, 11, 12, 27, 28, 13, 17, 13, 18, 7, 10, 9, 13, 9, 15, 20, 12, 21, 14, 22, 14, 23, 16, 24, 25, 26, 19, 29, 19, 30, 31 }, order { double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 5724, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 73704, 10, -4 }, { 5724, 10, -3 }, { 5135, 10, -3 }, { 60812, 10, -4 }, { 60812, 10, -4 }, { 66648, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 63919, 10, -4 }, { 3403, 10, -3 }, { 63919, 10, -4 }, { 73704, 10, -4 }, { 76811, 10, -4 }, { 60347, 10, -4 }, { 70132, 10, -4 }, { 72848, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 74983, 10, -4 }, { 79771, 10, -4 }, { 72425, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 82877, 10, -4 }, { 56207, 10, -4 }, { 72058, 10, -4 } }, y { { 30779, 10, -4 }, { 10784, 10, -4 }, { -4216, 10, -4 }, { -13831, 10, -4 }, { -19212, 10, -4 }, { 784, 10, -4 }, { -2264, 10, -4 }, { 13831, 10, -4 }, { 5784, 10, -4 }, { -4216, 10, -4 }, { 15784, 10, -4 }, { 784, 10, -4 }, { -11769, 10, -4 }, { 10784, 10, -4 }, { 23336, 10, -4 }, { 25398, 10, -4 }, { -23336, 10, -4 }, { -28717, 10, -4 }, { -30779, 10, -4 }, { 5784, 10, -4 }, { -10416, 10, -4 }, { 21984, 10, -4 }, { 13884, 10, -4 }, { 19332, 10, -4 }, { 26677, 10, -4 }, { 31465, 10, -4 }, { -1116, 10, -4 }, { -10416, 10, -4 }, { -24615, 10, -4 }, { -33332, 10, -4 }, { -36672, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 4, 4, 5, 5, 6, 6, 7, 8, 10, 11, 12, 17, 18 }, aid2 { 6, 8, 11, 13, 17, 13, 18, 7, 10, 9, 9, 12, 14, 14, 19, 19 } } } } } }, 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 { 342, 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 4 }, { 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 1 }, { 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 2 }, { 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 '00000371C073A0000000000000000000000000000001600000002C5800 00000000005801F800001E00100000000C0CC19F043FD0B74C1800A803B67764008280293702A0 09D821B864D88828F2C0DDF1842508689002C8C9A71889C09E0000000000000000000000000000 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 "1-(7-amino-1-pyrimidin-2-yl-indolizin-3-yl)ethanone" }, { 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 "1-[7-amino-1-(2-pyrimidinyl)-3-indolizinyl]ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-(7-amino-1-pyrimidin-2-ylindolizin-3-yl)ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-(7-azanyl-1-pyrimidin-2-yl-indolizin-3-yl)ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[7-amino-1-(2-pyrimidyl)indolizin-3-yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C14H12N4O/c1-9(19)12-8-11(14-16-4-2-5-17-14)13-7-10 (15)3-6-18(12)13/h2-8H,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PSDYTFPEBOCDIW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 252101111, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C14H12N4O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25227128, 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(=O)C1=CC(=C2N1C=CC(=C2)N)C3=NC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(=O)C1=CC(=C2N1C=CC(=C2)N)C3=NC=CC=N3" }, { 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 { 733, 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 { 252101111, 10, -6 } } }, count { heavy-atom 19, 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 11 } }