PC-Compound ::= { id { id cid 81581 }, 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, 47, 48, 49, 50 }, element { o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 17, 7, 8, 11, 9, 17, 37, 5, 6, 9, 10, 7, 25, 26, 8, 27, 28, 29, 30, 31, 32, 33, 34, 12, 13, 14, 35, 36, 15, 38, 16, 39, 19, 20, 18, 40, 18, 41, 21, 42, 22, 43, 23, 44, 45, 46, 47, 24, 48, 24, 49, 50 }, order { double, 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, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 35, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 5866, 10, -3 }, { 4134, 10, -3 }, { 5866, 10, -3 }, { 4134, 10, -3 }, { 45, 10, -1 }, { 55, 10, -1 }, { 5, 10, 0 }, { 65, 10, -1 }, { 5, 10, 0 }, { 4134, 10, -3 }, { 7, 10, 0 }, { 55, 10, -1 }, { 3, 10, 0 }, { 65, 10, -1 }, { 3268, 10, -3 }, { 4134, 10, -3 }, { 2, 10, 0 }, { 24019, 10, -4 }, { 3268, 10, -3 }, { 24019, 10, -4 }, { 64766, 10, -4 }, { 60781, 10, -4 }, { 39219, 10, -4 }, { 35234, 10, -4 }, { 60781, 10, -4 }, { 64766, 10, -4 }, { 35234, 10, -4 }, { 39219, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 5212, 10, -3 }, { 56106, 10, -4 }, { 319, 10, -2 }, { 681, 10, -2 }, { 438, 10, -2 }, { 762, 10, -2 }, { 519, 10, -2 }, { 681, 10, -2 }, { 3268, 10, -3 }, { 46709, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 1865, 10, -3 }, { 3268, 10, -3 }, { 1865, 10, -3 } }, y { { 3799, 10, -3 }, { -799, 10, -3 }, { 2067, 10, -3 }, { 1201, 10, -3 }, { 701, 10, -3 }, { 701, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { -1799, 10, -3 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { -2299, 10, -3 }, { 2933, 10, -3 }, { 3799, 10, -3 }, { 2933, 10, -3 }, { 3799, 10, -3 }, { -1799, 10, -3 }, { -3299, 10, -3 }, { 2933, 10, -3 }, { -2299, 10, -3 }, { -3799, 10, -3 }, { -3299, 10, -3 }, { 5933, 10, -4 }, { 12836, 10, -4 }, { 12836, 10, -4 }, { 5933, 10, -4 }, { -8816, 10, -4 }, { -1914, 10, -4 }, { -1914, 10, -4 }, { -8816, 10, -4 }, { 2279, 10, -3 }, { 26776, 10, -4 }, { -23816, 10, -4 }, { -16914, 10, -4 }, { 153, 10, -2 }, { 153, 10, -2 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { 4336, 10, -3 }, { 4336, 10, -3 }, { -1179, 10, -3 }, { -3609, 10, -3 }, { 3553, 10, -3 }, { 2933, 10, -3 }, { 2313, 10, -3 }, { -1989, 10, -3 }, { -4419, 10, -3 }, { -3609, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 13, 14, 14, 15, 16, 19, 20, 22, 23 }, aid2 { 12, 13, 15, 16, 19, 20, 18, 18, 22, 23, 24, 24 } } } } } }, 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 "2011.09.13" }, value fval { 389, 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 2 }, { 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 1 }, { 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 '00000371E07B20000000000000000000000000000000000000003C6080 000000000000014000001E00100000000E00C19804320083C00000880221521000820000200000 0888800804880820228091118420086096008888071080C00F8000000000000000000000000000 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 "N-[(1-benzyl-4-phenyl-4-piperidyl)methyl]acetamide" }, { 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 "N-[[4-phenyl-1-(phenylmethyl)-4-piperidinyl]methyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[[4-phenyl-1-(phenylmethyl)piperidin-4-yl]methyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(1-benzyl-4-phenyl-4-piperidyl)methyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H26N2O/c1-18(24)22-17-21(20-10-6-3-7-11-20)12-14 -23(15-13-21)16-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VJMHVFBEQKKTBK-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 { 33, 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 { 322204513, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H26N2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32244394, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NCC1(CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NCC1(CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3" }, { 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 { 323, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 322204513, 10, -6 } } }, count { heavy-atom 24, 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 2 } }