PC-Compounds ::= { { id { id cid 45527904 }, 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 }, 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, 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, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 12, 9, 13, 6, 11, 20, 19, 20, 39, 15, 10, 11, 14, 9, 10, 16, 27, 18, 13, 28, 29, 30, 31, 16, 32, 17, 18, 35, 20, 33, 34, 36, 21, 37, 38, 22, 23, 24, 40, 25, 41, 26, 42, 26, 43, 44 }, order { single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 132229, 10, -4 }, { 132229, 10, -4 }, { 96263, 10, -4 }, { 69726, 10, -4 }, { 55714, 10, -4 }, { 86482, 10, -4 }, { 105969, 10, -4 }, { 123289, 10, -4 }, { 123289, 10, -4 }, { 114629, 10, -4 }, { 97309, 10, -4 }, { 141289, 10, -4 }, { 141289, 10, -4 }, { 105969, 10, -4 }, { 81482, 10, -4 }, { 114629, 10, -4 }, { 71537, 10, -4 }, { 88173, 10, -4 }, { 49836, 10, -4 }, { 65659, 10, -4 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 114629, 10, -4 }, { 14338, 10, -3 }, { 147398, 10, -4 }, { 147398, 10, -4 }, { 14338, 10, -3 }, { 100599, 10, -4 }, { 73246, 10, -4 }, { 65964, 10, -4 }, { 114629, 10, -4 }, { 86884, 10, -4 }, { 48127, 10, -4 }, { 55408, 10, -4 }, { 53192, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { 1729, 10, -4 }, { 22423, 10, -4 }, { -7869, 10, -4 }, { -17468, 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 }, { 22076, 10, -4 }, { -243, 10, -4 }, { 6143, 10, -4 }, { -15378, 10, -4 }, { -8333, 10, -4 }, { -14332, 10, -4 }, { -22423, 10, -4 }, { -5197, 10, -4 }, { -21377, 10, -4 }, { -4152, 10, -4 }, { -12242, 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 }, { -11594, 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, 7, 7, 8, 8, 9, 11, 14, 15, 21, 21, 22, 23, 24, 25 }, aid2 { 6, 11, 15, 10, 14, 9, 10, 16, 18, 16, 18, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 469, 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 5 }, { 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 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 "N-benzyl-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3 -yl]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-(p henylmethyl)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 "N-benzyl-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1, 2-oxazol-3-yl]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 "N-benzyl-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazo l-3-yl]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 -(phenylmethyl)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 "N-benzyl-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3 -yl]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/C20H18N2O4/c23-20(21-13-14-4-2-1-3-5-14)12-16-11- 18(26-22-16)15-6-7-17-19(10-15)25-9-8-24-17/h1-7,10-11H,8-9,12-13H2,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IQPMNCMBESBBBW-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 "350.12665706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.4" }, { 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)NCC4=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)NCC4=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 "350.12665706" } }, count { heavy-atom 26, 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 } } }