PC-Compounds ::= { { id { id cid 46882949 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 13, 43, 16, 8, 11, 16, 16, 20, 42, 7, 8, 10, 12, 9, 26, 27, 28, 29, 11, 30, 31, 13, 32, 33, 34, 35, 14, 15, 36, 37, 17, 38, 18, 39, 19, 40, 19, 41, 44, 21, 22, 23, 45, 24, 46, 25, 47, 25, 48 }, order { single, single, single, double, 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, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 12, 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 }, conformers { { x { { 98162, 10, -4 }, { 262, 10, -2 }, { 72181, 10, -4 }, { 5486, 10, -3 }, { 6352, 10, -3 }, { 462, 10, -2 }, { 3754, 10, -3 }, { 5486, 10, -3 }, { 3754, 10, -3 }, { 412, 10, -2 }, { 462, 10, -2 }, { 512, 10, -2 }, { 312, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 6352, 10, -3 }, { 662, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 72181, 10, -4 }, { 72181, 10, -4 }, { 80841, 10, -4 }, { 80841, 10, -4 }, { 89501, 10, -4 }, { 89501, 10, -4 }, { 35419, 10, -4 }, { 31434, 10, -4 }, { 60966, 10, -4 }, { 56981, 10, -4 }, { 31434, 10, -4 }, { 35419, 10, -4 }, { 47026, 10, -4 }, { 40123, 10, -4 }, { 42215, 10, -4 }, { 50185, 10, -4 }, { 25374, 10, -4 }, { 32277, 10, -4 }, { 643, 10, -2 }, { 4, 10, 0 }, { 724, 10, -2 }, { 481, 10, -2 }, { 58151, 10, -4 }, { 2, 10, 0 }, { 643, 10, -2 }, { 66811, 10, -4 }, { 80841, 10, -4 }, { 80841, 10, -4 }, { 94871, 10, -4 } }, y { { -3799, 10, -3 }, { 2933, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { -1799, 10, -3 }, { 1201, 10, -3 }, { 701, 10, -3 }, { 701, 10, -3 }, { -299, 10, -3 }, { 2067, 10, -3 }, { -799, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { -799, 10, -3 }, { 2933, 10, -3 }, { 3799, 10, -3 }, { 3799, 10, -3 }, { -2299, 10, -3 }, { -3299, 10, -3 }, { -1799, 10, -3 }, { -3799, 10, -3 }, { -2299, 10, -3 }, { -3299, 10, -3 }, { 12836, 10, -4 }, { 5933, 10, -4 }, { 5933, 10, -4 }, { 12836, 10, -4 }, { -1914, 10, -4 }, { -8816, 10, -4 }, { 2279, 10, -3 }, { 26776, 10, -4 }, { -1274, 10, -3 }, { -1274, 10, -3 }, { 18549, 10, -4 }, { 14564, 10, -4 }, { 153, 10, -2 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { 4336, 10, -3 }, { -2109, 10, -3 }, { 2933, 10, -3 }, { 4336, 10, -3 }, { -3609, 10, -3 }, { -1179, 10, -3 }, { -4419, 10, -3 }, { -1989, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 12, 12, 14, 15, 17, 18, 20, 20, 21, 22, 23, 24 }, aid2 { 10, 14, 15, 17, 18, 19, 19, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 433, 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 2 }, { 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 2 }, { 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 '00000371E07B30000400000000000000000000000000000000003C60 80000000000000014000001E02100800000E0AE1982631C083C002008802244250008200002107 00088800086688883022C193918460086C9602C8C827B0C0E00F80004000000000000000800000 000000000000000000'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 "N-(4-chlorophenyl)-3-(2-hydroxyethyl)-3-phenyl-piperidine- 1-carboxamide" }, { 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 "N-(4-chlorophenyl)-3-(2-hydroxyethyl)-3-phenyl-1-piperidin ecarboxamide" }, { 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 "N-(4-chlorophenyl)-3-(2-hydroxyethyl)-3-phenylpiper idine-1-carboxamide" }, { 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 "N-(4-chlorophenyl)-3-(2-hydroxyethyl)-3-phenylpiperidine-1 -carboxamide" }, { 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 "N-(4-chlorophenyl)-3-(2-hydroxyethyl)-3-phenyl-piperidine- 1-carboxamide" }, { 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 "N-(4-chlorophenyl)-3-(2-hydroxyethyl)-3-phenyl-piperidine- 1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23ClN2O2/c21-17-7-9-18(10-8-17)22-19(25)23-13 -4-11-20(15-23,12-14-24)16-5-2-1-3-6-16/h1-3,5-10,24H,4,11-15H2,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RIFYAWGYIHDAHH-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 { 37, 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 "358.1448057" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCO)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCO)C3=CC=CC=C3" }, { 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 { 526, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.1448057" } }, count { heavy-atom 25, 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 } } }