PC-Compounds ::= { { id { id cid 45527912 }, 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 }, element { 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, c, 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, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 15, 16, 17, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 19, 14, 21, 6, 15, 18, 9, 18, 35, 16, 8, 9, 29, 30, 10, 31, 32, 33, 34, 24, 25, 15, 17, 22, 14, 17, 16, 18, 36, 37, 23, 20, 20, 38, 21, 39, 40, 43, 41, 42, 23, 44, 45, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 148052, 10, -4 }, { 148052, 10, -4 }, { 112086, 10, -4 }, { 85549, 10, -4 }, { 71537, 10, -4 }, { 102305, 10, -4 }, { 55714, 10, -4 }, { 49836, 10, -4 }, { 65659, 10, -4 }, { 3989, 10, -3 }, { 121792, 10, -4 }, { 139112, 10, -4 }, { 8736, 10, -3 }, { 139112, 10, -4 }, { 113132, 10, -4 }, { 97305, 10, -4 }, { 130452, 10, -4 }, { 81482, 10, -4 }, { 157112, 10, -4 }, { 103996, 10, -4 }, { 157112, 10, -4 }, { 121792, 10, -4 }, { 130452, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 57422, 10, -4 }, { 50141, 10, -4 }, { 48127, 10, -4 }, { 55408, 10, -4 }, { 6395, 10, -3 }, { 71231, 10, -4 }, { 69015, 10, -4 }, { 89069, 10, -4 }, { 81787, 10, -4 }, { 130452, 10, -4 }, { 159203, 10, -4 }, { 163221, 10, -4 }, { 163221, 10, -4 }, { 159203, 10, -4 }, { 102707, 10, -4 }, { 116423, 10, -4 }, { 130452, 10, -4 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 } }, y { { 5252, 10, -4 }, { 25945, 10, -4 }, { -4347, 10, -4 }, { -13946, 10, -4 }, { -3765, 10, -4 }, { -6426, 10, -4 }, { -1081, 10, -3 }, { -189, 10, -2 }, { -11855, 10, -4 }, { -17855, 10, -4 }, { 10598, 10, -4 }, { 10598, 10, -4 }, { 328, 10, -3 }, { 20598, 10, -4 }, { 5599, 10, -4 }, { 2234, 10, -4 }, { 5599, 10, -4 }, { -481, 10, -3 }, { 1039, 10, -3 }, { 9666, 10, -4 }, { 20807, 10, -4 }, { 20598, 10, -4 }, { 25598, 10, -4 }, { -8719, 10, -4 }, { -25945, 10, -4 }, { -7674, 10, -4 }, { -249, 10, -2 }, { -15764, 10, -4 }, { -485, 10, -3 }, { -8092, 10, -4 }, { -2486, 10, -3 }, { -21618, 10, -4 }, { -17815, 10, -4 }, { -14573, 10, -4 }, { 1899, 10, -4 }, { 924, 10, -3 }, { 5998, 10, -4 }, { -601, 10, -4 }, { 4553, 10, -4 }, { 11451, 10, -4 }, { 19746, 10, -4 }, { 26644, 10, -4 }, { 1573, 10, -3 }, { 23698, 10, -4 }, { 31798, 10, -4 }, { -3704, 10, -4 }, { -31609, 10, -4 }, { -201, 10, -3 }, { -29916, 10, -4 }, { -15116, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 10, 10, 11, 11, 12, 12, 14, 15, 16, 22, 24, 25, 26, 27 }, aid2 { 6, 15, 16, 24, 25, 17, 22, 14, 17, 23, 20, 20, 23, 26, 27, 28, 28 } } } } } }, 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 { 497, 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 5 }, { 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 7 }, { 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 8000000000000091D000001E00140000000C0CE19E06308692D00400A903A57252008208002422 002898A13EECDA0D263A84F59B8639A2E6D6198AE9C7DAFFFEEE20000100000040004000020000 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-(3 -phenylpropyl)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-(3 -phenylpropyl)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-(3-phenylpropyl)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 -(3-phenylpropyl)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 -(3-phenylpropyl)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-(3 -phenylpropyl)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/C22H22N2O4/c25-22(23-10-4-7-16-5-2-1-3-6-16)15-18 -14-20(28-24-18)17-8-9-19-21(13-17)27-12-11-26-19/h1-3,5-6,8-9,13-14H,4,7,10-1 2,15H2,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "COCGMRBKZRGGHB-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 { 33, 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 "378.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)CC(=O)NCCCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)CC(=O)NCCCC4=CC=CC=C4" }, { 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 { 736, 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 "378.15795719" } }, 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 } } }