PC-Compound ::= { id { id cid 3579176 }, 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, 41, 42, 43, 44 }, element { o, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 13, 14, 15, 7, 8, 9, 13, 7, 10, 11, 24, 8, 10, 12, 23, 9, 11, 12, 22, 26, 27, 28, 29, 25, 30, 31, 32, 33, 34, 35, 36, 16, 37, 38, 17, 18, 17, 39, 40, 19, 20, 41, 21, 42, 21, 43, 44 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 2807, 10, -3 }, { 4539, 10, -3 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 3673, 10, -3 }, { 38876, 10, -4 }, { 2, 10, 0 }, { 3673, 10, -3 }, { 54468, 10, -4 }, { 46421, 10, -4 }, { 61139, 10, -4 }, { 56206, 10, -4 }, { 39742, 10, -4 }, { 59312, 10, -4 }, { 42849, 10, -4 }, { 52634, 10, -4 }, { 28478, 10, -4 }, { 28912, 10, -4 }, { 51016, 10, -4 }, { 26383, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 23885, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 5136, 10, -3 }, { 59477, 10, -4 }, { 65273, 10, -4 }, { 66168, 10, -4 }, { 33676, 10, -4 }, { 65379, 10, -4 }, { 38708, 10, -4 }, { 5456, 10, -3 } }, y { { 4852, 10, -4 }, { 4852, 10, -4 }, { -10148, 10, -4 }, { -24631, 10, -4 }, { -24631, 10, -4 }, { -28982, 10, -4 }, { -14976, 10, -4 }, { -14976, 10, -4 }, { -18529, 10, -4 }, { -27659, 10, -4 }, { -3375, 10, -3 }, { -29459, 10, -4 }, { -148, 10, -4 }, { 801, 10, -4 }, { 1474, 10, -3 }, { 8171, 10, -4 }, { 16802, 10, -4 }, { 22182, 10, -4 }, { 26307, 10, -4 }, { 31688, 10, -4 }, { 3375, 10, -3 }, { -35035, 10, -4 }, { -30807, 10, -4 }, { -26458, 10, -4 }, { -13369, 10, -4 }, { -16052, 10, -4 }, { -9149, 10, -4 }, { -9149, 10, -4 }, { -16052, 10, -4 }, { -20324, 10, -4 }, { -32634, 10, -4 }, { -32634, 10, -4 }, { -39123, 10, -4 }, { -37046, 10, -4 }, { -2555, 10, -3 }, { -3535, 10, -3 }, { -4564, 10, -4 }, { -2853, 10, -4 }, { 3551, 10, -4 }, { 11797, 10, -4 }, { 20904, 10, -4 }, { 27586, 10, -4 }, { 36302, 10, -4 }, { 39643, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 18, 19, 20 }, aid2 { 17, 18, 19, 20, 21, 21 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 415, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07A20000000000000000000000000000001600000003060C1 830000000058010000001E00000000000F08C1980430C083000000880225525000820000210200 088801086488082032C09191842008608600C8C8071888C08F0000000000020000000004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-adamantyl(indolin-1-yl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-adamantyl(2,3-dihydroindol-1-yl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-adamantyl(2,3-dihydroindol-1-yl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-adamantyl(2,3-dihydroindol-1-yl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-adamantyl(indolin-1-yl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C19H23NO/c21-18(20-6-5-16-3-1-2-4-17(16)20)19-10-13 -7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "PUOVTWNUSGOYMF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 281177964, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C19H23NO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 28139202, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CN(C2=CC=CC=C21)C(=O)C34CC5CC(C3)CC(C5)C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CN(C2=CC=CC=C21)C(=O)C34CC5CC(C3)CC(C5)C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 203, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 281177964, 10, -6 } } }, count { heavy-atom 21, 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 } }