PC-Compounds ::= { { id { id cid 54738907 }, 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, 65, 66, 67, 68 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 24, 25, 25, 25, 26, 26, 26, 26, 27, 27, 27, 28, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 45, 12, 4, 12, 17, 5, 6, 7, 10, 8, 13, 9, 14, 9, 15, 16, 11, 12, 18, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 19, 20, 21, 46, 22, 47, 23, 48, 23, 49, 50, 25, 51, 52, 53, 54, 55, 56, 27, 57, 58, 59, 60, 61, 62, 29, 63, 64, 65, 66, 67, 68 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, 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, 65, 66, 67, 68 }, conformers { { x { { 83207, 10, -4 }, { 100528, 10, -4 }, { 83207, 10, -4 }, { 74547, 10, -4 }, { 74547, 10, -4 }, { 65608, 10, -4 }, { 65608, 10, -4 }, { 56547, 10, -4 }, { 56547, 10, -4 }, { 83207, 10, -4 }, { 91868, 10, -4 }, { 91868, 10, -4 }, { 65723, 10, -4 }, { 65723, 10, -4 }, { 47906, 10, -4 }, { 47906, 10, -4 }, { 83207, 10, -4 }, { 100528, 10, -4 }, { 100528, 10, -4 }, { 109188, 10, -4 }, { 109188, 10, -4 }, { 117848, 10, -4 }, { 117848, 10, -4 }, { 77883, 10, -4 }, { 87883, 10, -4 }, { 162, 10, -2 }, { 62, 10, -2 }, { 87883, 10, -4 }, { 77883, 10, -4 }, { 59524, 10, -4 }, { 65795, 10, -4 }, { 71923, 10, -4 }, { 71923, 10, -4 }, { 65795, 10, -4 }, { 59524, 10, -4 }, { 44785, 10, -4 }, { 42549, 10, -4 }, { 51027, 10, -4 }, { 51027, 10, -4 }, { 42549, 10, -4 }, { 44785, 10, -4 }, { 77007, 10, -4 }, { 83207, 10, -4 }, { 89407, 10, -4 }, { 77838, 10, -4 }, { 95158, 10, -4 }, { 109188, 10, -4 }, { 109188, 10, -4 }, { 123218, 10, -4 }, { 123218, 10, -4 }, { 77883, 10, -4 }, { 71683, 10, -4 }, { 77883, 10, -4 }, { 87883, 10, -4 }, { 94083, 10, -4 }, { 87883, 10, -4 }, { 162, 10, -2 }, { 224, 10, -2 }, { 162, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 87883, 10, -4 }, { 94083, 10, -4 }, { 87883, 10, -4 }, { 77883, 10, -4 }, { 71683, 10, -4 }, { 77883, 10, -4 } }, y { { 46546, 10, -4 }, { 16546, 10, -4 }, { 16546, 10, -4 }, { 21546, 10, -4 }, { 31546, 10, -4 }, { 16199, 10, -4 }, { 36892, 10, -4 }, { 21337, 10, -4 }, { 31754, 10, -4 }, { 36546, 10, -4 }, { 31546, 10, -4 }, { 21546, 10, -4 }, { 62, 10, -2 }, { 46892, 10, -4 }, { 16304, 10, -4 }, { 36787, 10, -4 }, { 6546, 10, -4 }, { 36546, 10, -4 }, { 46546, 10, -4 }, { 31546, 10, -4 }, { 51546, 10, -4 }, { 36546, 10, -4 }, { 46546, 10, -4 }, { 116643, 10, -4 }, { 116643, 10, -4 }, { 61421, 10, -4 }, { 61421, 10, -4 }, { 84094, 10, -4 }, { 84094, 10, -4 }, { 6128, 10, -4 }, { 0, 10, 0 }, { 6271, 10, -4 }, { 4682, 10, -3 }, { 53091, 10, -4 }, { 46963, 10, -4 }, { 21661, 10, -4 }, { 13183, 10, -4 }, { 10947, 10, -4 }, { 42144, 10, -4 }, { 39908, 10, -4 }, { 3143, 10, -3 }, { 6546, 10, -4 }, { 346, 10, -4 }, { 6546, 10, -4 }, { 49646, 10, -4 }, { 49646, 10, -4 }, { 25346, 10, -4 }, { 57745, 10, -4 }, { 33446, 10, -4 }, { 49646, 10, -4 }, { 122843, 10, -4 }, { 116643, 10, -4 }, { 110443, 10, -4 }, { 110443, 10, -4 }, { 116643, 10, -4 }, { 122843, 10, -4 }, { 55221, 10, -4 }, { 61421, 10, -4 }, { 67621, 10, -4 }, { 67621, 10, -4 }, { 61421, 10, -4 }, { 55221, 10, -4 }, { 77894, 10, -4 }, { 84094, 10, -4 }, { 90294, 10, -4 }, { 90294, 10, -4 }, { 84094, 10, -4 }, { 77894, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 7, 8, 10, 11, 18, 18, 19, 20, 21, 22 }, aid2 { 4, 12, 5, 6, 7, 10, 8, 9, 9, 11, 12, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 506, 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 1 }, { 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 1 }, { 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 '00000371F07A30000000000000000000000000000000000000003060 80000000000000814000001E00000800000C0C81980432C0830002008802255250008200002120 00088801084CC8082632C0959184700866C601C8D90798C8F08EC8000240001200009000048000 240000000000000000'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 "ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenyl-quinolin-2 -one" }, { 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 "ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenyl-2-quinolin one" }, { 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 "ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenylquinolin-2- one" }, { 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 "ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenylquinolin-2- one" }, { 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 "ethane;1,5,6,7,8-pentamethyl-4-oxidanyl-3-phenyl-quinolin- 2-one" }, { 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 "ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenyl-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21NO2.3C2H6/c1-11-12(2)14(4)18-16(13(11)3)19( 22)17(20(23)21(18)5)15-9-7-6-8-10-15;3*1-2/h6-10,22H,1-5H3;3*1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WGIRMMJUWDGAEP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.298079487" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H39NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC.CC.CC.CC1=C(C(=C2C(=C1C)C(=C(C(=O)N2C)C3=CC=CC=C3)O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC.CC.CC.CC1=C(C(=C2C(=C1C)C(=C(C(=O)N2C)C3=CC=CC=C3)O)C)C" }, { 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 { 405, 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 "397.298079487" } }, count { heavy-atom 29, 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 4, tautomers -1 } } }