PC-Compounds ::= { { id { id cid 45527909 }, 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 }, 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, 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, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 19, 15, 20, 6, 13, 16, 7, 16, 29, 14, 8, 12, 28, 23, 24, 13, 17, 21, 14, 16, 30, 31, 15, 17, 32, 33, 34, 18, 18, 22, 35, 36, 20, 37, 38, 39, 40, 22, 41, 42, 25, 43, 26, 44, 27, 45, 27, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 132229, 10, -4 }, { 132229, 10, -4 }, { 96263, 10, -4 }, { 69726, 10, -4 }, { 55714, 10, -4 }, { 86482, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 105969, 10, -4 }, { 71537, 10, -4 }, { 123289, 10, -4 }, { 53903, 10, -4 }, { 97309, 10, -4 }, { 81482, 10, -4 }, { 123289, 10, -4 }, { 65659, 10, -4 }, { 114629, 10, -4 }, { 88173, 10, -4 }, { 141289, 10, -4 }, { 141289, 10, -4 }, { 105969, 10, -4 }, { 114629, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 56002, 10, -4 }, { 53192, 10, -4 }, { 73246, 10, -4 }, { 65964, 10, -4 }, { 48239, 10, -4 }, { 56425, 10, -4 }, { 59567, 10, -4 }, { 114629, 10, -4 }, { 86884, 10, -4 }, { 14338, 10, -3 }, { 147398, 10, -4 }, { 147398, 10, -4 }, { 14338, 10, -3 }, { 100599, 10, -4 }, { 114629, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { 2775, 10, -4 }, { 23468, 10, -4 }, { -6824, 10, -4 }, { -16423, 10, -4 }, { -6242, 10, -4 }, { -8903, 10, -4 }, { -14332, 10, -4 }, { -13287, 10, -4 }, { 8121, 10, -4 }, { 803, 10, -4 }, { 8121, 10, -4 }, { -23468, 10, -4 }, { 3121, 10, -4 }, { -243, 10, -4 }, { 18121, 10, -4 }, { -7288, 10, -4 }, { 3121, 10, -4 }, { 7189, 10, -4 }, { 7913, 10, -4 }, { 1833, 10, -3 }, { 18121, 10, -4 }, { 23121, 10, -4 }, { -21377, 10, -4 }, { -4152, 10, -4 }, { -20332, 10, -4 }, { -3106, 10, -4 }, { -11197, 10, -4 }, { -14981, 10, -4 }, { -578, 10, -4 }, { 6762, 10, -4 }, { 352, 10, -3 }, { -2599, 10, -3 }, { -29132, 10, -4 }, { -20946, 10, -4 }, { -3079, 10, -4 }, { 13253, 10, -4 }, { 2076, 10, -4 }, { 8974, 10, -4 }, { 17269, 10, -4 }, { 24166, 10, -4 }, { 21221, 10, -4 }, { 29321, 10, -4 }, { -27041, 10, -4 }, { 864, 10, -4 }, { -25348, 10, -4 }, { 2558, 10, -4 }, { -10549, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 7, 8, 8, 9, 9, 11, 11, 13, 14, 15, 21, 23, 24, 25, 26 }, aid2 { 6, 13, 14, 12, 23, 24, 17, 21, 15, 17, 18, 18, 22, 22, 25, 26, 27, 27 } } } } } }, 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 { 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 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 8000000000000091D000001E00140000000C2CE19E06328692D00400A903A57252008208002422 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-(1 -phenylethyl)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-(1 -phenylethyl)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-(1-phenylethyl)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 -(1-phenylethyl)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 -(1-phenylethyl)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-(1 -phenylethyl)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/C21H20N2O4/c1-14(15-5-3-2-4-6-15)22-21(24)13-17-1 2-19(27-23-17)16-7-8-18-20(11-16)26-10-9-25-18/h2-8,11-12,14H,9-10,13H2,1H3,(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 "SDRDBFBGEVFKFJ-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 { 29, 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 "364.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1)NC(=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 "CC(C1=CC=CC=C1)NC(=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 { 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 "364.14230712" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }