PC-Compounds ::= { { id { id cid 51070119 }, 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 { o, o, o, o, o, n, n, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 9, 21, 15, 16, 30, 33, 31, 34, 10, 11, 16, 12, 15, 43, 13, 23, 24, 17, 14, 35, 36, 15, 37, 38, 13, 39, 40, 41, 42, 18, 19, 17, 20, 25, 44, 26, 45, 21, 46, 22, 27, 29, 47, 48, 49, 50, 51, 52, 28, 53, 28, 54, 30, 55, 56, 32, 57, 31, 32, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 { { 60703, 10, -4 }, { 67469, 10, -4 }, { 89616, 10, -4 }, { 51473, 10, -4 }, { 68794, 10, -4 }, { 75604, 10, -4 }, { 51646, 10, -4 }, { 29945, 10, -4 }, { 63793, 10, -4 }, { 81482, 10, -4 }, { 65659, 10, -4 }, { 45768, 10, -4 }, { 35823, 10, -4 }, { 91427, 10, -4 }, { 61591, 10, -4 }, { 79671, 10, -4 }, { 73794, 10, -4 }, { 95494, 10, -4 }, { 97305, 10, -4 }, { 76884, 10, -4 }, { 68794, 10, -4 }, { 68794, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 10544, 10, -3 }, { 10725, 10, -3 }, { 60133, 10, -4 }, { 111317, 10, -4 }, { 77454, 10, -4 }, { 60133, 10, -4 }, { 68794, 10, -4 }, { 77454, 10, -4 }, { 42813, 10, -4 }, { 77454, 10, -4 }, { 83191, 10, -4 }, { 75909, 10, -4 }, { 59643, 10, -4 }, { 66091, 10, -4 }, { 44059, 10, -4 }, { 51341, 10, -4 }, { 37532, 10, -4 }, { 3025, 10, -3 }, { 49124, 10, -4 }, { 9185, 10, -3 }, { 94783, 10, -4 }, { 8278, 10, -3 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 28349, 10, -4 }, { 36534, 10, -4 }, { 39677, 10, -4 }, { 107961, 10, -4 }, { 110894, 10, -4 }, { 54764, 10, -4 }, { 117483, 10, -4 }, { 82823, 10, -4 }, { 82823, 10, -4 }, { 45913, 10, -4 }, { 37443, 10, -4 }, { 39713, 10, -4 }, { 74354, 10, -4 }, { 82823, 10, -4 }, { 80554, 10, -4 } }, y { { 2935, 10, -4 }, { 47942, 10, -4 }, { 19491, 10, -4 }, { -32942, 10, -4 }, { -42942, 10, -4 }, { 29672, 10, -4 }, { 40898, 10, -4 }, { 25762, 10, -4 }, { 12446, 10, -4 }, { 37762, 10, -4 }, { 30717, 10, -4 }, { 32807, 10, -4 }, { 33853, 10, -4 }, { 36716, 10, -4 }, { 39852, 10, -4 }, { 20536, 10, -4 }, { 12446, 10, -4 }, { 27581, 10, -4 }, { 44807, 10, -4 }, { 2935, 10, -4 }, { -2942, 10, -4 }, { -12942, 10, -4 }, { 26808, 10, -4 }, { 16627, 10, -4 }, { 26536, 10, -4 }, { 43761, 10, -4 }, { -17942, 10, -4 }, { 34626, 10, -4 }, { -17942, 10, -4 }, { -27942, 10, -4 }, { -32942, 10, -4 }, { -27942, 10, -4 }, { -27942, 10, -4 }, { -47942, 10, -4 }, { 43722, 10, -4 }, { 4048, 10, -3 }, { 29217, 10, -4 }, { 24532, 10, -4 }, { 26848, 10, -4 }, { 3009, 10, -3 }, { 39812, 10, -4 }, { 36571, 10, -4 }, { 46562, 10, -4 }, { 22565, 10, -4 }, { 50471, 10, -4 }, { 1019, 10, -4 }, { 32974, 10, -4 }, { 27456, 10, -4 }, { 20642, 10, -4 }, { 14105, 10, -4 }, { 10963, 10, -4 }, { 19149, 10, -4 }, { 20872, 10, -4 }, { 48777, 10, -4 }, { -14842, 10, -4 }, { 33978, 10, -4 }, { -14842, 10, -4 }, { -31042, 10, -4 }, { -22573, 10, -4 }, { -24842, 10, -4 }, { -33312, 10, -4 }, { -53312, 10, -4 }, { -51043, 10, -4 }, { -42573, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 14, 14, 17, 18, 19, 20, 22, 22, 25, 26, 27, 29, 30, 31 }, aid2 { 9, 21, 17, 18, 19, 20, 25, 26, 21, 27, 29, 28, 28, 30, 32, 31, 32 } } } } } }, 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 { 643, 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 7 }, { 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 11 }, { 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 '00000371E07BB8000000000000000000000000000001600000003060 0000000000000001D000001E00140000000C0CC19E06328693D00400A903A57252008208002622 002898A1BEECDA0D663A84B5BB9431AA66D6198AE9C7FFECBCCE20000100000040004000020000 008000000000000000'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 "N-benzyl-5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)et hylamino]-2-oxo-ethyl]isoxazole-3-carboxamide" }, { 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 "5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)ethylamino] -2-oxoethyl]-N-(phenylmethyl)-3-isoxazolecarboxamide" }, { 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 "N-benzyl-5-(3,4-dimethoxyphenyl)-N-[2-[2-(di methylamino)ethylamino]-2-oxoethyl]-1,2-oxazole-3-carboxamide" }, { 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 "N-benzyl-5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)et hylamino]-2-oxoethyl]-1,2-oxazole-3-carboxamide" }, { 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 "5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)ethylamino] -2-oxidanylidene-ethyl]-N-(phenylmethyl)-1,2-oxazole-3-carboxamide" }, { 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 "N-benzyl-5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)et hylamino]-2-keto-ethyl]isoxazole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H30N4O5/c1-28(2)13-12-26-24(30)17-29(16-18-8-6 -5-7-9-18)25(31)20-15-22(34-27-20)19-10-11-21(32-3)23(14-19)33-4/h5-11,14-15H, 12-13,16-17H2,1-4H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WHQBHWHXTMIUFX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.22162007" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCNC(=O)CN(CC1=CC=CC=C1)C(=O)C2=NOC(=C2)C3=CC(=C(C=C3 )OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCNC(=O)CN(CC1=CC=CC=C1)C(=O)C2=NOC(=C2)C3=CC(=C(C=C3 )OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 971, 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 "466.22162007" } }, count { heavy-atom 34, 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 } } }