PC-Compounds ::= { { id { id cid 16051705 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 4, 7, 14, 17, 15, 34, 35, 5, 8, 9, 6, 18, 19, 7, 12, 11, 20, 21, 22, 23, 24, 25, 11, 13, 14, 26, 14, 27, 15, 28, 29, 16, 30, 31, 32, 33, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 13, bottom 16, below 30, 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 }, conformers { { x { { 69473, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 75309, 10, -4 }, { 69473, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 83399, 10, -4 }, { 83399, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 74846, 10, -4 }, { 66962, 10, -4 }, { 87043, 10, -4 }, { 88415, 10, -4 }, { 79755, 10, -4 }, { 79755, 10, -4 }, { 88415, 10, -4 }, { 87043, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 3403, 10, -3 }, { 3959, 10, -3 }, { 48059, 10, -4 }, { 4579, 10, -3 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 4023, 10, -3 }, { 3403, 10, -3 }, { 2783, 10, -3 } }, y { { -2447, 10, -4 }, { 156, 10, -2 }, { -194, 10, -2 }, { 56, 10, -2 }, { 13647, 10, -4 }, { 106, 10, -2 }, { 6, 10, -2 }, { 11478, 10, -4 }, { -278, 10, -4 }, { 6, 10, -2 }, { -44, 10, -2 }, { 156, 10, -2 }, { -44, 10, -2 }, { 106, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { 256, 10, -2 }, { 1674, 10, -3 }, { 19316, 10, -4 }, { 6462, 10, -4 }, { 15122, 10, -4 }, { 16494, 10, -4 }, { -5294, 10, -4 }, { -3922, 10, -4 }, { 4738, 10, -4 }, { -106, 10, -2 }, { 218, 10, -2 }, { 1426, 10, -4 }, { -5477, 10, -4 }, { -206, 10, -2 }, { -24769, 10, -4 }, { -225, 10, -2 }, { -14031, 10, -4 }, { -256, 10, -2 }, { -163, 10, -2 }, { 256, 10, -2 }, { 318, 10, -2 }, { 256, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 6, 6, 7, 10, 10, 12, 15 }, aid2 { 7, 12, 11, 11, 14, 14, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 267, 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 3 }, { 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 3 }, { 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 '00000371E07230000000000000000000000000000001200000003000 00000000000048010000001E00100000000C6CC198063206804004008002204200000208002020 000088800608880C262284B11B823820A4D01108A807F0F0FD0E41000100000800008200020000 100000000000000000'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 "1-(5-methoxy-2,2-dimethyl-3H-benzofuran-6-yl)propan-2-amine" }, { 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 "1-(5-methoxy-2,2-dimethyl-3H-benzofuran-6-yl)-2-propanamine" }, { 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 "1-(5-methoxy-2,2-dimethyl-3H-1-benzofuran-6-yl)prop an-2-amine" }, { 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 "1-(5-methoxy-2,2-dimethyl-3H-1-benzofuran-6-yl)propan-2-am ine" }, { 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 "1-(5-methoxy-2,2-dimethyl-3H-1-benzofuran-6-yl)propan-2-am ine" }, { 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-methoxy-2,2-dimethyl-coumaran-6-yl)-1-methyl-ethyl]a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H21NO2/c1-9(15)5-10-6-13-11(7-12(10)16-4)8-14( 2,3)17-13/h6-7,9H,5,8,15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZUGGTXPIKSRFHP-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 { 23, 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 "235.157228913" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H21NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "235.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=C(C=C2CC(OC2=C1)(C)C)OC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=C(C=C2CC(OC2=C1)(C)C)OC)N" }, { 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 { 445, 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 "235.157228913" } }, count { heavy-atom 17, 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 } } }