PC-Compound ::= { id { id cid 2815864 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 8, 37, 14, 11, 12, 14, 6, 17, 7, 23, 21, 9, 10, 13, 11, 31, 32, 12, 29, 30, 35, 36, 33, 34, 15, 16, 17, 18, 38, 19, 39, 21, 20, 40, 20, 41, 22, 42, 43, 44, 24, 25, 26, 45, 27, 46, 28, 47, 28, 48, 49 }, order { single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 77567, 10, -4 }, { 52567, 10, -4 }, { 66227, 10, -4 }, { 57567, 10, -4 }, { 47861, 10, -4 }, { 3808, 10, -3 }, { 3308, 10, -3 }, { 57567, 10, -4 }, { 66227, 10, -4 }, { 48907, 10, -4 }, { 66227, 10, -4 }, { 48907, 10, -4 }, { 62567, 10, -4 }, { 57567, 10, -4 }, { 72567, 10, -4 }, { 57567, 10, -4 }, { 48907, 10, -4 }, { 77567, 10, -4 }, { 62567, 10, -4 }, { 72567, 10, -4 }, { 39771, 10, -4 }, { 37692, 10, -4 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 46786, 10, -4 }, { 42801, 10, -4 }, { 72333, 10, -4 }, { 68348, 10, -4 }, { 42801, 10, -4 }, { 46786, 10, -4 }, { 68348, 10, -4 }, { 72333, 10, -4 }, { 46367, 10, -4 }, { 75667, 10, -4 }, { 51367, 10, -4 }, { 83767, 10, -4 }, { 59467, 10, -4 }, { 43757, 10, -4 }, { 36403, 10, -4 }, { 31628, 10, -4 }, { 20423, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 39467, 10, -4 }, { 23356, 10, -4 } }, y { { 54536, 10, -4 }, { 28555, 10, -4 }, { -15105, 10, -4 }, { -105, 10, -4 }, { -2505, 10, -3 }, { -2713, 10, -3 }, { -18469, 10, -4 }, { 19895, 10, -4 }, { 14895, 10, -4 }, { 14895, 10, -4 }, { 4895, 10, -4 }, { 4895, 10, -4 }, { 28555, 10, -4 }, { -10105, 10, -4 }, { 28555, 10, -4 }, { 37215, 10, -4 }, { -15105, 10, -4 }, { 37215, 10, -4 }, { 45876, 10, -4 }, { 45876, 10, -4 }, { -11038, 10, -4 }, { -1256, 10, -4 }, { -36265, 10, -4 }, { -3731, 10, -3 }, { -44355, 10, -4 }, { -46446, 10, -4 }, { -53491, 10, -4 }, { -54536, 10, -4 }, { 20721, 10, -4 }, { 13818, 10, -4 }, { 13818, 10, -4 }, { 20721, 10, -4 }, { 5971, 10, -4 }, { -931, 10, -4 }, { -931, 10, -4 }, { 5971, 10, -4 }, { 28555, 10, -4 }, { 23186, 10, -4 }, { 37215, 10, -4 }, { 37215, 10, -4 }, { 51245, 10, -4 }, { 33, 10, -4 }, { 4808, 10, -4 }, { -2545, 10, -4 }, { -32294, 10, -4 }, { -43707, 10, -4 }, { -47094, 10, -4 }, { -58506, 10, -4 }, { -602, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 13, 13, 15, 16, 17, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 17, 7, 21, 15, 16, 18, 19, 21, 20, 20, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 541, 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 4 }, { 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 1 }, { 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 3 }, { 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 '00000371E07BB0000400000000000000000000000001600000003C6080 00000000000001D000001E02080800000C4EC19E2432C093000200AA0325725000920404261700 189801B87EC808663A81D39194718866CE0188D94790C0E00E8400000000000000080000000000 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 "[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-(5-methyl-2-pheny l-triazol-4-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 "[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-(5-methyl-2-phe nyl-4-triazolyl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(5-methyl-2-phe nyltriazol-4-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 "[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-(5-methyl-2-p henyl-1,2,3-triazol-4-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 "[4-(4-chlorophenyl)-4-hydroxy-piperidino]-(5-methyl-2-phenyl -triazol-4-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/C21H21ClN4O2/c1-15-19(24-26(23-15)18-5-3-2-4-6-18)2 0(27)25-13-11-21(28,12-14-25)16-7-9-17(22)10-8-16/h2-10,28H,11-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "WOKREELBTKSZQM-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 { 396135304, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C21H21ClN4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 39687004, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=NN(N=C1C(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=NN(N=C1C(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O)C4=CC=CC=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 { 712, 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 { 396135304, 10, -6 } } }, count { heavy-atom 28, 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 } }