PC-Compounds ::= { { id { id cid 56463 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 14, 15, 19, 27, 28, 6, 8, 9, 7, 10, 11, 7, 29, 30, 31, 32, 14, 33, 34, 15, 35, 36, 12, 17, 13, 16, 13, 18, 19, 37, 38, 39, 40, 41, 42, 43, 20, 44, 21, 45, 22, 21, 46, 47, 23, 24, 25, 48, 26, 49, 27, 50, 27, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 52531, 10, -4 }, { 43211, 10, -4 }, { 8903, 10, -3 }, { 46318, 10, -4 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 49889, 10, -4 }, { 39639, 10, -4 }, { 56103, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 42746, 10, -4 }, { 59209, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 59674, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 92136, 10, -4 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 35814, 10, -4 }, { 3417, 10, -3 }, { 62241, 10, -4 }, { 56308, 10, -4 }, { 36608, 10, -4 }, { 4254, 10, -3 }, { 63035, 10, -4 }, { 64678, 10, -4 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 98029, 10, -4 }, { 94062, 10, -4 }, { 86243, 10, -4 } }, y { { -44409, 10, -4 }, { 34098, 10, -4 }, { 34904, 10, -4 }, { -25398, 10, -4 }, { 1055, 10, -4 }, { -15893, 10, -4 }, { -845, 10, -3 }, { -32841, 10, -4 }, { -27461, 10, -4 }, { 4102, 10, -4 }, { 9102, 10, -4 }, { 14102, 10, -4 }, { 1715, 10, -3 }, { -42347, 10, -4 }, { -36966, 10, -4 }, { 9102, 10, -4 }, { -898, 10, -4 }, { 19102, 10, -4 }, { 26655, 10, -4 }, { 4102, 10, -4 }, { 14102, 10, -4 }, { 28717, 10, -4 }, { 38222, 10, -4 }, { 21274, 10, -4 }, { 40284, 10, -4 }, { 23336, 10, -4 }, { 32841, 10, -4 }, { 44409, 10, -4 }, { -11014, 10, -4 }, { -18813, 10, -4 }, { -13329, 10, -4 }, { -553, 10, -3 }, { -27962, 10, -4 }, { -35762, 10, -4 }, { -26587, 10, -4 }, { -21264, 10, -4 }, { -4322, 10, -3 }, { -48543, 10, -4 }, { -41845, 10, -4 }, { -34046, 10, -4 }, { 2902, 10, -4 }, { 9102, 10, -4 }, { 15302, 10, -4 }, { -7098, 10, -4 }, { 25302, 10, -4 }, { 1002, 10, -4 }, { 17202, 10, -4 }, { 42837, 10, -4 }, { 15381, 10, -4 }, { 46178, 10, -4 }, { 18722, 10, -4 }, { 42483, 10, -4 }, { 50302, 10, -4 }, { 46335, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 10, 10, 11, 12, 12, 17, 18, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 10, 11, 12, 17, 13, 13, 18, 20, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 514, 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 4 }, { 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 0 }, { 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 6 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000C0CE19E0632C6F30C1400A803A47244008288202522 2008D8213E6CD80E66FAC4B59B9731A864C011D8E9C79CCCE0CEA0000000000200004000000000 040000000000000000'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-methoxyphenyl)-[2-methyl-1-(2-morpholinoethyl)indol-3-y l]methanone" }, { 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-methoxyphenyl)-[2-methyl-1-[2-(4-morpholinyl)ethyl]-3-i ndolyl]methanone" }, { 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-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol -3-yl]methanone" }, { 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-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol -3-yl]methanone" }, { 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-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol -3-yl]methanone" }, { 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-methoxyphenyl)-[2-methyl-1-(2-morpholinoethyl)indol-3-y l]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18) 20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MEUQWHZOUDZXHH-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 { 33, 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 "378.19434270" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "378.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)OC" }, { 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 { 437, 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 "378.19434270" } }, count { heavy-atom 28, 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 } } }