PC-Compound ::= { id { id cid 10471670 }, 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, 45, 46 }, element { o, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 3, 4, 8, 7, 26, 27, 5, 11, 6, 12, 8, 10, 9, 28, 29, 30, 17, 31, 32, 13, 15, 33, 16, 34, 14, 19, 18, 20, 16, 35, 36, 37, 38, 39, 21, 23, 22, 40, 24, 41, 22, 42, 43, 25, 44, 25, 45, 46 }, order { double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, 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, 45, 46 }, conformers { { x { { 81024, 10, -4 }, { 47954, 10, -4 }, { 38013, 10, -4 }, { 52888, 10, -4 }, { 62673, 10, -4 }, { 63703, 10, -4 }, { 33977, 10, -4 }, { 54625, 10, -4 }, { 24036, 10, -4 }, { 72364, 10, -4 }, { 49781, 10, -4 }, { 69351, 10, -4 }, { 72364, 10, -4 }, { 81024, 10, -4 }, { 5646, 10, -3 }, { 66244, 10, -4 }, { 2, 10, 0 }, { 81024, 10, -4 }, { 63703, 10, -4 }, { 89963, 10, -4 }, { 72364, 10, -4 }, { 63703, 10, -4 }, { 89963, 10, -4 }, { 99024, 10, -4 }, { 99024, 10, -4 }, { 31992, 10, -4 }, { 38424, 10, -4 }, { 39998, 10, -4 }, { 33566, 10, -4 }, { 53347, 10, -4 }, { 18015, 10, -4 }, { 24447, 10, -4 }, { 43714, 10, -4 }, { 75418, 10, -4 }, { 54533, 10, -4 }, { 70385, 10, -4 }, { 25673, 10, -4 }, { 17498, 10, -4 }, { 14327, 10, -4 }, { 58334, 10, -4 }, { 89892, 10, -4 }, { 72364, 10, -4 }, { 58334, 10, -4 }, { 89892, 10, -4 }, { 104381, 10, -4 }, { 104381, 10, -4 } }, y { { -3224, 10, -4 }, { -6544, 10, -4 }, { -5464, 10, -4 }, { -15174, 10, -4 }, { -13112, 10, -4 }, { -3224, 10, -4 }, { 3686, 10, -4 }, { 827, 10, -4 }, { 4765, 10, -4 }, { 1776, 10, -4 }, { -24679, 10, -4 }, { -20555, 10, -4 }, { 11776, 10, -4 }, { 16776, 10, -4 }, { -32122, 10, -4 }, { -3006, 10, -3 }, { 13915, 10, -4 }, { 26776, 10, -4 }, { 16776, 10, -4 }, { 11429, 10, -4 }, { 31776, 10, -4 }, { 26776, 10, -4 }, { 32122, 10, -4 }, { 16567, 10, -4 }, { 26984, 10, -4 }, { -6943, 10, -4 }, { -1165, 10, -3 }, { 5165, 10, -4 }, { 9872, 10, -4 }, { 6893, 10, -4 }, { 3286, 10, -4 }, { -1421, 10, -4 }, { -25958, 10, -4 }, { -19276, 10, -4 }, { -38015, 10, -4 }, { -34675, 10, -4 }, { 16417, 10, -4 }, { 19588, 10, -4 }, { 11413, 10, -4 }, { 13676, 10, -4 }, { 5229, 10, -4 }, { 37976, 10, -4 }, { 29876, 10, -4 }, { 38322, 10, -4 }, { 13447, 10, -4 }, { 30104, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 11, 12, 13, 13, 14, 14, 15, 18, 18, 19, 20, 21, 23, 24 }, aid2 { 4, 8, 5, 11, 6, 12, 8, 15, 16, 14, 19, 18, 20, 16, 21, 23, 22, 24, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 461, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A20000000000000000000000000000001600000003060C0 000000000058C1F400001E00000000000C0CC19E043EC0F30C1000A803B4774400828020350220 08D8213864D80820FAC09591842188608000C8C9C71C88C08E8000020000120000000004000024 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1-butylindol-3-yl)-(1-naphthyl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1-butyl-3-indolyl)-(1-naphthalenyl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1-butylindol-3-yl)-naphthalen-1-ylmethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1-butylindol-3-yl)-naphthalen-1-yl-methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1-butylindol-3-yl)-(1-naphthyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)2 3(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VCHHHSMPMLNVGS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 327162314, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H21NO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32741894, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 22, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 327162314, 10, -6 } } }, count { heavy-atom 25, 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 } }