PC-Compounds ::= { { id { id cid 9805944 }, 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, 59, 60, 61, 62, 63, 64 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 26, 6, 46, 17, 9, 10, 11, 17, 33, 55, 7, 8, 14, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 12, 42, 43, 13, 44, 45, 15, 16, 17, 18, 19, 20, 22, 21, 23, 24, 47, 25, 48, 27, 49, 28, 50, 29, 51, 30, 52, 26, 53, 26, 54, 31, 56, 32, 57, 31, 58, 32, 59, 60, 61, 62, 63, 64 }, 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, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 7866, 10, -3 }, { 5366, 10, -3 }, { 65, 10, -1 }, { 5866, 10, -3 }, { 6866, 10, -3 }, { 5866, 10, -3 }, { 6732, 10, -3 }, { 5, 10, 0 }, { 6732, 10, -3 }, { 5, 10, 0 }, { 5866, 10, -3 }, { 5, 10, 0 }, { 5, 10, 0 }, { 6366, 10, -3 }, { 5, 10, 0 }, { 4, 10, 0 }, { 6, 10, 0 }, { 5866, 10, -3 }, { 7366, 10, -3 }, { 4134, 10, -3 }, { 35, 10, -1 }, { 5866, 10, -3 }, { 35, 10, -1 }, { 6366, 10, -3 }, { 7866, 10, -3 }, { 7366, 10, -3 }, { 4134, 10, -3 }, { 25, 10, -1 }, { 5866, 10, -3 }, { 25, 10, -1 }, { 5, 10, 0 }, { 2, 10, 0 }, { 7732, 10, -3 }, { 73426, 10, -4 }, { 69441, 10, -4 }, { 4788, 10, -3 }, { 43894, 10, -4 }, { 69441, 10, -4 }, { 73426, 10, -4 }, { 43894, 10, -4 }, { 4788, 10, -3 }, { 60781, 10, -4 }, { 64766, 10, -4 }, { 4788, 10, -3 }, { 43894, 10, -4 }, { 4746, 10, -3 }, { 5246, 10, -3 }, { 7676, 10, -3 }, { 3597, 10, -3 }, { 381, 10, -2 }, { 6403, 10, -3 }, { 381, 10, -2 }, { 6056, 10, -3 }, { 8486, 10, -3 }, { 6866, 10, -3 }, { 3597, 10, -3 }, { 219, 10, -2 }, { 6403, 10, -3 }, { 219, 10, -2 }, { 5, 10, 0 }, { 138, 10, -2 }, { 8042, 10, -3 }, { 8269, 10, -3 }, { 7422, 10, -3 } }, y { { 5482, 10, -3 }, { 2884, 10, -3 }, { -1616, 10, -3 }, { 179, 10, -4 }, { -2982, 10, -3 }, { 2018, 10, -3 }, { 1518, 10, -3 }, { 1518, 10, -3 }, { 5179, 10, -4 }, { 5179, 10, -4 }, { -9821, 10, -4 }, { -1482, 10, -3 }, { -2482, 10, -3 }, { 2884, 10, -3 }, { -3482, 10, -3 }, { -2482, 10, -3 }, { -2482, 10, -3 }, { 375, 10, -2 }, { 2884, 10, -3 }, { -3982, 10, -3 }, { -33481, 10, -4 }, { -3982, 10, -3 }, { -1616, 10, -3 }, { 4616, 10, -3 }, { 375, 10, -2 }, { 4616, 10, -3 }, { -4982, 10, -3 }, { -33481, 10, -4 }, { -4982, 10, -3 }, { -1616, 10, -3 }, { -5482, 10, -3 }, { -2482, 10, -3 }, { -2482, 10, -3 }, { 14103, 10, -4 }, { 21006, 10, -4 }, { 21006, 10, -4 }, { 14103, 10, -4 }, { -647, 10, -4 }, { 6256, 10, -4 }, { 6256, 10, -4 }, { -647, 10, -4 }, { -15647, 10, -4 }, { -8744, 10, -4 }, { -8994, 10, -4 }, { -15897, 10, -4 }, { 2884, 10, -3 }, { 375, 10, -2 }, { 2347, 10, -3 }, { -3672, 10, -3 }, { -3885, 10, -3 }, { -3672, 10, -3 }, { -10791, 10, -4 }, { 5153, 10, -3 }, { 375, 10, -2 }, { -3602, 10, -3 }, { -5292, 10, -3 }, { -3885, 10, -3 }, { -5292, 10, -3 }, { -10791, 10, -4 }, { -6102, 10, -3 }, { -2482, 10, -3 }, { -3019, 10, -3 }, { -2172, 10, -3 }, { -19451, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 16, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 18, 19, 20, 22, 21, 23, 24, 25, 27, 28, 29, 30, 26, 26, 31, 32, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 595, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07B30000400000000000000000000000000000000003C60 C1000000000000015000001E02100800000E46C19824320083C002008802215210000200002005 00088881080A8808263281971184700026C2018898079CC8E08F84000000000000000800000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-N-methyl-2,2- diphenyl-butanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-N-methyl-2, 2-diphenylbutanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-me thyl-2,2-diphenylbutanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2, 2-diphenylbutanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-N-methyl- 2,2-diphenyl-butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-chlorophenyl)-4-hydroxy-piperidino]-N-methyl-2,2-d iphenyl-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10 -6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,1 6-21H2,1H3,(H,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZMOPTLXEYOVARP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "462.2074059" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H31ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "463.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC =CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 526, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "462.2074059" } }, count { heavy-atom 33, 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 } } }