PC-Compounds ::= { { id { id cid 45527906 }, 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 }, element { o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 9, 13, 10, 14, 7, 12, 22, 27, 28, 20, 22, 41, 16, 11, 12, 15, 10, 11, 18, 29, 19, 14, 30, 31, 32, 33, 18, 34, 17, 19, 22, 35, 36, 37, 38, 21, 39, 40, 23, 24, 25, 42, 26, 43, 27, 44, 27, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 148052, 10, -4 }, { 148052, 10, -4 }, { 112086, 10, -4 }, { 85549, 10, -4 }, { 25878, 10, -4 }, { 71537, 10, -4 }, { 102305, 10, -4 }, { 121792, 10, -4 }, { 139112, 10, -4 }, { 139112, 10, -4 }, { 130452, 10, -4 }, { 113132, 10, -4 }, { 157112, 10, -4 }, { 157112, 10, -4 }, { 121792, 10, -4 }, { 97305, 10, -4 }, { 8736, 10, -3 }, { 130452, 10, -4 }, { 103996, 10, -4 }, { 65659, 10, -4 }, { 55714, 10, -4 }, { 81482, 10, -4 }, { 49836, 10, -4 }, { 51646, 10, -4 }, { 3989, 10, -3 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 130452, 10, -4 }, { 159203, 10, -4 }, { 163221, 10, -4 }, { 163221, 10, -4 }, { 159203, 10, -4 }, { 116423, 10, -4 }, { 89069, 10, -4 }, { 81787, 10, -4 }, { 130452, 10, -4 }, { 102707, 10, -4 }, { 6395, 10, -3 }, { 71231, 10, -4 }, { 69015, 10, -4 }, { 52357, 10, -4 }, { 5529, 10, -3 }, { 36246, 10, -4 }, { 39179, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { 1729, 10, -4 }, { 22423, 10, -4 }, { -7869, 10, -4 }, { -17468, 10, -4 }, { -11197, 10, -4 }, { -7288, 10, -4 }, { -9948, 10, -4 }, { 7076, 10, -4 }, { 7076, 10, -4 }, { 17076, 10, -4 }, { 2076, 10, -4 }, { 2076, 10, -4 }, { 6868, 10, -4 }, { 17284, 10, -4 }, { 17076, 10, -4 }, { -1288, 10, -4 }, { -243, 10, -4 }, { 22076, 10, -4 }, { 6143, 10, -4 }, { -15378, 10, -4 }, { -14332, 10, -4 }, { -8333, 10, -4 }, { -22423, 10, -4 }, { -5197, 10, -4 }, { -21377, 10, -4 }, { -4152, 10, -4 }, { -12242, 10, -4 }, { -19287, 10, -4 }, { -4124, 10, -4 }, { 1031, 10, -4 }, { 7929, 10, -4 }, { 16223, 10, -4 }, { 23121, 10, -4 }, { 20176, 10, -4 }, { 5717, 10, -4 }, { 2475, 10, -4 }, { 28276, 10, -4 }, { 12208, 10, -4 }, { -21338, 10, -4 }, { -18096, 10, -4 }, { -1624, 10, -4 }, { -28087, 10, -4 }, { -181, 10, -4 }, { -26393, 10, -4 }, { 1512, 10, -4 }, { -15643, 10, -4 }, { -24303, 10, -4 }, { -22931, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 8, 8, 9, 9, 10, 12, 15, 16, 21, 21, 23, 24, 25, 26 }, aid2 { 7, 12, 16, 11, 15, 10, 11, 18, 19, 18, 19, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 511, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001600000003460 8000000000000091D000001E00140000000C0CE19E06328692D00400A903A57252008208002422 002898A13EECDA0D263A84F59B8639AAE6D6198AE9C7DAFFFEEE20000100000040004000020000 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 "2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]-N-[( 4-methoxyphenyl)methyl]acetamide" }, { 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 "2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isoxazolyl]-N-[( 4-methoxyphenyl)methyl]acetamide" }, { 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 "2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-< I>N-[(4-methoxyphenyl)methyl]acetamide" }, { 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 "2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-N -[(4-methoxyphenyl)methyl]acetamide" }, { 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 "2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-N -[(4-methoxyphenyl)methyl]ethanamide" }, { 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 "2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]-N-p- anisyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20N2O5/c1-25-17-5-2-14(3-6-17)13-22-21(24)12- 16-11-19(28-23-16)15-4-7-18-20(10-15)27-9-8-26-18/h2-7,10-11H,8-9,12-13H2,1H3, (H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KOTUXWBZLDMNGS-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 { 25, 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 "380.13722174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4" }, { 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 { 828, 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 "380.13722174" } }, 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 } } }