PC-Compounds ::= { { id { id cid 53364528 }, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 13, 7, 11, 13, 5, 13, 17, 6, 20, 8, 12, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 41, 42, 14, 43, 44, 15, 16, 18, 45, 19, 46, 20, 47, 21, 48, 21, 49, 22, 50, 23, 24, 26, 51, 27, 52, 26, 27, 28, 53, 54, 29, 30, 31, 32, 55, 33, 56, 33, 57, 58 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 34, parity any, type tetrahedral } }, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 76169, 10, -4 }, { 79671, 10, -4 }, { 65659, 10, -4 }, { 63848, 10, -4 }, { 53848, 10, -4 }, { 50758, 10, -4 }, { 55714, 10, -4 }, { 51646, 10, -4 }, { 57524, 10, -4 }, { 67469, 10, -4 }, { 71537, 10, -4 }, { 49836, 10, -4 }, { 69726, 10, -4 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 66938, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 58848, 10, -4 }, { 2, 10, 0 }, { 58848, 10, -4 }, { 67508, 10, -4 }, { 50188, 10, -4 }, { 58848, 10, -4 }, { 67508, 10, -4 }, { 50188, 10, -4 }, { 58848, 10, -4 }, { 67508, 10, -4 }, { 50188, 10, -4 }, { 67508, 10, -4 }, { 50188, 10, -4 }, { 58848, 10, -4 }, { 58235, 10, -4 }, { 46506, 10, -4 }, { 47339, 10, -4 }, { 51952, 10, -4 }, { 59233, 10, -4 }, { 67037, 10, -4 }, { 73485, 10, -4 }, { 76677, 10, -4 }, { 75844, 10, -4 }, { 55408, 10, -4 }, { 48127, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 72835, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 }, { 72878, 10, -4 }, { 44819, 10, -4 }, { 72878, 10, -4 }, { 44819, 10, -4 }, { 44819, 10, -4 }, { 72878, 10, -4 }, { 44819, 10, -4 }, { 58848, 10, -4 } }, y { { 35442, 10, -4 }, { -26991, 10, -4 }, { -37172, 10, -4 }, { -19946, 10, -4 }, { -19946, 10, -4 }, { -10435, 10, -4 }, { -38217, 10, -4 }, { -47352, 10, -4 }, { -55442, 10, -4 }, { -54397, 10, -4 }, { -45262, 10, -4 }, { -30127, 10, -4 }, { -28036, 10, -4 }, { -31172, 10, -4 }, { -23082, 10, -4 }, { -40307, 10, -4 }, { -10435, 10, -4 }, { -24127, 10, -4 }, { -41353, 10, -4 }, { -4558, 10, -4 }, { -33262, 10, -4 }, { 5442, 10, -4 }, { 10442, 10, -4 }, { 10442, 10, -4 }, { 25442, 10, -4 }, { 20442, 10, -4 }, { 20442, 10, -4 }, { 35442, 10, -4 }, { 40442, 10, -4 }, { 40442, 10, -4 }, { 50442, 10, -4 }, { 50442, 10, -4 }, { 55442, 10, -4 }, { -32553, 10, -4 }, { -43885, 10, -4 }, { -51812, 10, -4 }, { -5816, 10, -3 }, { -61402, 10, -4 }, { -60582, 10, -4 }, { -55897, 10, -4 }, { -48729, 10, -4 }, { -40802, 10, -4 }, { -27409, 10, -4 }, { -24167, 10, -4 }, { -17418, 10, -4 }, { -45323, 10, -4 }, { -8519, 10, -4 }, { -19111, 10, -4 }, { -47017, 10, -4 }, { -33911, 10, -4 }, { 7342, 10, -4 }, { 7342, 10, -4 }, { 23542, 10, -4 }, { 23542, 10, -4 }, { 37342, 10, -4 }, { 53543, 10, -4 }, { 53543, 10, -4 }, { 61642, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 7, 14, 14, 15, 16, 17, 18, 19, 22, 22, 23, 24, 25, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 5, 17, 6, 20, 12, 15, 16, 18, 19, 20, 21, 21, 23, 24, 26, 27, 26, 27, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 634, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BA0000400000000000000000000000001600000003C60 C100000000000001D400001E02080000000C2AC11E243D8093080000AA03346754008204043197 001E98203876988860A2C19311942000688602C8C8271080C00EC0000000000100008000000000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2-benzyl-1-piperidyl)-[4-[4-(2-chlorophenyl)phenyl]triazo l-1-yl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[4-(2-chlorophenyl)phenyl]-1-triazolyl]-[2-(phenylmethy l)-1-piperidinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2-benzylpiperidin-1-yl)-[4-[4-(2-chlorophenyl)phenyl]tria zol-1-yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2-benzylpiperidin-1-yl)-[4-[4-(2-chlorophenyl)phenyl]tria zol-1-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[4-(2-chlorophenyl)phenyl]-1,2,3-triazol-1-yl]-[2-(phen ylmethyl)piperidin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2-benzylpiperidino)-[4-[4-(2-chlorophenyl)phenyl]triazol- 1-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H25ClN4O/c28-25-12-5-4-11-24(25)21-13-15-22(16 -14-21)26-19-32(30-29-26)27(33)31-17-7-6-10-23(31)18-20-8-2-1-3-9-20/h1-5,8-9, 11-16,19,23H,6-7,10,17-18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XKJLLOIKTXKASN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.1716891" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H25ClN4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC =CC=C5Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC =CC=C5Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 51, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.1716891" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }