PC-Compounds ::= { { id { id cid 52587530 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 4, 9, 31, 9, 10, 32, 5, 6, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 11, 12, 14, 33, 15, 34, 14, 15, 16, 35, 36, 17, 18, 19, 37, 20, 38, 21, 39, 21, 40, 41 }, order { double, single, single, 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, 40, 41 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 55116, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 56808, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 40781, 10, -4 }, { 52016, 10, -4 }, { 60132, 10, -4 }, { 46378, 10, -4 }, { 40826, 10, -4 }, { 65956, 10, -4 }, { 66823, 10, -4 }, { 62472, 10, -4 }, { 54892, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 13988, 10, -4 }, { 28988, 10, -4 }, { 13988, 10, -4 }, { 33988, 10, -4 }, { 2992, 10, -3 }, { 43933, 10, -4 }, { 37352, 10, -4 }, { 46012, 10, -4 }, { 18988, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { -26012, 10, -4 }, { -31012, 10, -4 }, { -31012, 10, -4 }, { -41012, 10, -4 }, { -41012, 10, -4 }, { -46012, 10, -4 }, { 37365, 10, -4 }, { 24551, 10, -4 }, { 26276, 10, -4 }, { 50099, 10, -4 }, { 43933, 10, -4 }, { 32744, 10, -4 }, { 40996, 10, -4 }, { 48534, 10, -4 }, { 51909, 10, -4 }, { 32088, 10, -4 }, { 17088, 10, -4 }, { 2088, 10, -4 }, { 2088, 10, -4 }, { -14112, 10, -4 }, { -14112, 10, -4 }, { -27912, 10, -4 }, { -27912, 10, -4 }, { -44112, 10, -4 }, { -44112, 10, -4 }, { -52212, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 13, 13, 16, 16, 17, 18, 19, 20 }, aid2 { 11, 12, 14, 15, 14, 15, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 324, 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 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 3 }, { 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 '00000371E07B20000000000000000000000000000001800000003060 00000000000000014000001E00100000000C28C1180431C082C000008802244250008200002102 00088880086488882022C0919184200868960248C8271080C00E88000000000000001000000000 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 "1-cyclopentyl-3-(4-phenylphenyl)urea" }, { 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 "1-cyclopentyl-3-(4-phenylphenyl)urea" }, { 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 "1-cyclopentyl-3-(4-phenylphenyl)urea" }, { 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 "1-cyclopentyl-3-(4-phenylphenyl)urea" }, { 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 "1-cyclopentyl-3-(4-phenylphenyl)urea" }, { 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 "1-cyclopentyl-3-(4-phenylphenyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H20N2O/c21-18(19-16-8-4-5-9-16)20-17-12-10-15( 11-13-17)14-6-2-1-3-7-14/h1-3,6-7,10-13,16H,4-5,8-9H2,(H2,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OTIMIMWWBDQAIT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 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 "280.157563266" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "280.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C1)NC(=O)NC2=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 "C1CCC(C1)NC(=O)NC2=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 { 411, 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 "280.157563266" } }, count { heavy-atom 21, 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 } } }