PC-Compound ::= { id { id cid 3555348 }, 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 }, element { s, si, n, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 19, 19, 19 }, aid2 { 17, 19, 8, 11, 12, 13, 10, 14, 15, 15, 16, 14, 18, 17, 18, 18, 36, 37, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27, 34, 31, 32, 33, 28, 29, 30, 16, 35, 17, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 40 }, conformers { { x { { 4269, 10, -3 }, { 86596, 10, -4 }, { 60812, 10, -4 }, { 60812, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 76811, 10, -4 }, { 73704, 10, -4 }, { 63919, 10, -4 }, { 96381, 10, -4 }, { 84534, 10, -4 }, { 88658, 10, -4 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 76605, 10, -4 }, { 70672, 10, -4 }, { 7391, 10, -3 }, { 79842, 10, -4 }, { 63713, 10, -4 }, { 57781, 10, -4 }, { 97659, 10, -4 }, { 102447, 10, -4 }, { 82591, 10, -4 }, { 89936, 10, -4 }, { 94725, 10, -4 }, { 906, 10, -2 }, { 83255, 10, -4 }, { 78467, 10, -4 }, { 95102, 10, -4 }, { 72848, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 } }, y { { -27984, 10, -4 }, { 23199, 10, -4 }, { 64, 10, -4 }, { -16031, 10, -4 }, { 2016, 10, -4 }, { -12984, 10, -4 }, { 2016, 10, -4 }, { 21136, 10, -4 }, { 11631, 10, -4 }, { 9569, 10, -4 }, { 25261, 10, -4 }, { 32984, 10, -4 }, { 13414, 10, -4 }, { -2984, 10, -4 }, { -7984, 10, -4 }, { -12984, 10, -4 }, { -17984, 10, -4 }, { -2984, 10, -4 }, { -32984, 10, -4 }, { 27333, 10, -4 }, { 2201, 10, -3 }, { 5435, 10, -4 }, { 10758, 10, -4 }, { 15765, 10, -4 }, { 10442, 10, -4 }, { 19194, 10, -4 }, { 26539, 10, -4 }, { 12135, 10, -4 }, { 7347, 10, -4 }, { 14692, 10, -4 }, { 34262, 10, -4 }, { 3905, 10, -3 }, { 31705, 10, -4 }, { 31327, 10, -4 }, { -7984, 10, -4 }, { -1084, 10, -4 }, { 8216, 10, -4 }, { -27614, 10, -4 }, { -36084, 10, -4 }, { -38353, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 14, 16 }, aid2 { 14, 15, 15, 16, 14, 18, 17, 18, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 298, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07380084000000000000000000000000001600000002C0000 00000000005801F800001C14100000000808C17704C7F1BF4C1009A0010661640080D02D5118B0 01503428541080480060484014040C080002C00020000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-methylsulfanyl-9-(3-trimethylsilylpropyl)purin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(methylthio)-9-(3-trimethylsilylpropyl)-2-purinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-methylsulfanyl-9-(3-trimethylsilylpropyl)purin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-methylsulfanyl-9-(3-trimethylsilylpropyl)purin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[6-(methylthio)-9-(3-trimethylsilylpropyl)purin-2-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C12H21N5SSi/c1-18-11-9-10(15-12(13)16-11)17(8-14-9) 6-5-7-19(2,3)4/h8H,5-7H2,1-4H3,(H2,13,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VREOVZVMEJTEDO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 295128693, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C12H21N5SSi" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 29547914, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C[Si](C)(C)CCCN1C=NC2=C1N=C(N=C2SC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C[Si](C)(C)CCCN1C=NC2=C1N=C(N=C2SC)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 949, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 295128693, 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 3 } }