PC-Compounds ::= { { id { id cid 10220503 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 13, 16, 8, 16, 26, 5, 6, 7, 19, 6, 8, 20, 21, 22, 9, 10, 23, 24, 11, 12, 14, 25, 13, 27, 28, 15, 29, 30, 15, 31, 32, 17, 18, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 8, below 20, parity clockwise, 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 }, conformers { { x { { 69103, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 59641, 10, -4 }, { 4232, 10, -3 }, { 69103, 10, -4 }, { 59641, 10, -4 }, { 74939, 10, -4 }, { 4232, 10, -3 }, { 50981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 59191, 10, -4 }, { 47585, 10, -4 }, { 61807, 10, -4 }, { 57057, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 36951, 10, -4 }, { 4269, 10, -3 }, { 74477, 10, -4 }, { 66593, 10, -4 }, { 79548, 10, -4 }, { 79548, 10, -4 }, { 36951, 10, -4 }, { 50981, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -34878, 10, -4 }, { 1683, 10, -3 }, { 1683, 10, -3 }, { -683, 10, -3 }, { 183, 10, -3 }, { 183, 10, -3 }, { -1683, 10, -3 }, { 683, 10, -3 }, { -2183, 10, -3 }, { -2183, 10, -3 }, { -18783, 10, -4 }, { -3183, 10, -3 }, { -2683, 10, -3 }, { -3183, 10, -3 }, { -3683, 10, -3 }, { 2183, 10, -3 }, { 3183, 10, -3 }, { 3683, 10, -3 }, { -903, 10, -3 }, { 7819, 10, -4 }, { -29, 10, -3 }, { 7936, 10, -4 }, { 7907, 10, -4 }, { 1004, 10, -4 }, { -1873, 10, -3 }, { 1993, 10, -3 }, { -1569, 10, -3 }, { -13114, 10, -4 }, { -30977, 10, -4 }, { -22683, 10, -4 }, { -3493, 10, -3 }, { -4303, 10, -3 }, { 30753, 10, -4 }, { 37656, 10, -4 }, { 422, 10, -2 }, { 3993, 10, -3 }, { 31461, 10, -4 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 7, 7, 9, 10, 12, 14 }, aid2 { 19, 8, 9, 10, 12, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 318, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07230000000000000000000000018000001200000003000 00000000000048010000001E00100000000D04E19806320682C004008802215210000208002020 000888810E08880C262284B11A863820A4D61188A80790C0F00E80000100001800000000020000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[[(1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]meth yl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[[(1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]meth yl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[[(1R,2R)-2-(2,3-dihydro-1-benzofur an-4-yl)cyclopropyl]methyl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]m ethyl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]m ethyl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[[(1R,2R)-2-coumaran-4-ylcyclopropyl]methyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14- 12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PTOIAAWZLUQTIO-GXFFZTMASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "245.141578849" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H19NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "245.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)NCC1CC1C2=C3CCOC3=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 383, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "245.141578849" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }