PC-Compounds ::= { { id { id cid 57525036 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 3, 7, 28, 4, 5, 21, 6, 22, 23, 6, 24, 25, 26, 27, 8, 9, 29, 30, 10, 11, 13, 31, 14, 32, 13, 14, 15, 33, 34, 16, 17, 18, 35, 19, 36, 20, 37, 20, 38, 39 }, order { 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, 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 }, conformers { { x { { 32247, 10, -4 }, { 40908, 10, -4 }, { 32247, 10, -4 }, { 22588, 10, -4 }, { 29659, 10, -4 }, { 2, 10, 0 }, { 40908, 10, -4 }, { 49568, 10, -4 }, { 49568, 10, -4 }, { 40908, 10, -4 }, { 58228, 10, -4 }, { 49568, 10, -4 }, { 40908, 10, -4 }, { 58228, 10, -4 }, { 49568, 10, -4 }, { 58228, 10, -4 }, { 40908, 10, -4 }, { 58228, 10, -4 }, { 40908, 10, -4 }, { 49568, 10, -4 }, { 31438, 10, -4 }, { 24193, 10, -4 }, { 166, 10, -2 }, { 28055, 10, -4 }, { 35648, 10, -4 }, { 14011, 10, -4 }, { 18395, 10, -4 }, { 46277, 10, -4 }, { 51688, 10, -4 }, { 55674, 10, -4 }, { 35538, 10, -4 }, { 63598, 10, -4 }, { 35538, 10, -4 }, { 63598, 10, -4 }, { 63598, 10, -4 }, { 35538, 10, -4 }, { 63598, 10, -4 }, { 35538, 10, -4 }, { 49568, 10, -4 } }, y { { -1517, 10, -3 }, { -3017, 10, -3 }, { -3517, 10, -3 }, { -32582, 10, -4 }, { -4483, 10, -3 }, { -42241, 10, -4 }, { -2017, 10, -3 }, { -1517, 10, -3 }, { -517, 10, -3 }, { -17, 10, -3 }, { -17, 10, -3 }, { 1483, 10, -3 }, { 983, 10, -3 }, { 983, 10, -3 }, { 2483, 10, -3 }, { 2983, 10, -3 }, { 2983, 10, -3 }, { 3983, 10, -3 }, { 3983, 10, -3 }, { 4483, 10, -3 }, { -29023, 10, -4 }, { -26593, 10, -4 }, { -30978, 10, -4 }, { -50818, 10, -4 }, { -46434, 10, -4 }, { -40637, 10, -4 }, { -4823, 10, -3 }, { -3327, 10, -3 }, { -20996, 10, -4 }, { -14094, 10, -4 }, { -327, 10, -3 }, { -327, 10, -3 }, { 1293, 10, -3 }, { 1293, 10, -3 }, { 2673, 10, -3 }, { 2673, 10, -3 }, { 4293, 10, -3 }, { 4293, 10, -3 }, { 5103, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 12, 15, 15, 16, 17, 18, 19 }, aid2 { 10, 11, 13, 14, 13, 14, 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 309, 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 1 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07A20000000000000000000000000006000000000003060 00000000000000014000001E00100000000C28C19804300082C000008802215210000200002000 000888810800880820328095118420002096008888071888C08EC0000000000000008000000000 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 "N-cyclobutyl-2-(4-phenylphenyl)acetamide" }, { 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 "N-cyclobutyl-2-(4-phenylphenyl)acetamide" }, { 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 "N-cyclobutyl-2-(4-phenylphenyl)acetamide" }, { 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 "N-cyclobutyl-2-(4-phenylphenyl)acetamide" }, { 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 "N-cyclobutyl-2-(4-phenylphenyl)ethanamide" }, { 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 "N-cyclobutyl-2-(4-phenylphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H19NO/c20-18(19-17-7-4-8-17)13-14-9-11-16(12-1 0-14)15-5-2-1-3-6-15/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZAMVIMIKYOABNX-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 { 37, 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 "265.146664230" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H19NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "265.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(C1)NC(=O)CC2=CC=C(C=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(C1)NC(=O)CC2=CC=C(C=C2)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 "2021.10.14" }, value fval { 291, 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 "265.146664230" } }, count { heavy-atom 20, 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 } } }