PC-Compounds ::= { { id { id cid 24897857 }, 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, 51, 52, 53 }, element { o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 13, 22, 15, 22, 48, 5, 11, 12, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 13, 14, 16, 15, 37, 17, 17, 38, 39, 19, 20, 40, 41, 21, 42, 43, 22, 44, 45, 23, 46, 47, 24, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 51, 52, 53 }, conformers { { x { { 58367, 10, -4 }, { 82018, 10, -4 }, { 64786, 10, -4 }, { 45277, 10, -4 }, { 35618, 10, -4 }, { 25089, 10, -4 }, { 2, 10, 0 }, { 23401, 10, -4 }, { 33253, 10, -4 }, { 43653, 10, -4 }, { 48367, 10, -4 }, { 53367, 10, -4 }, { 61457, 10, -4 }, { 54296, 10, -4 }, { 63779, 10, -4 }, { 71037, 10, -4 }, { 72206, 10, -4 }, { 84032, 10, -4 }, { 85039, 10, -4 }, { 74912, 10, -4 }, { 94159, 10, -4 }, { 73905, 10, -4 }, { 95166, 10, -4 }, { 104285, 10, -4 }, { 32357, 10, -4 }, { 39882, 10, -4 }, { 19041, 10, -4 }, { 24863, 10, -4 }, { 1479, 10, -3 }, { 15419, 10, -4 }, { 2215, 10, -3 }, { 1721, 10, -3 }, { 36712, 10, -4 }, { 29163, 10, -4 }, { 49748, 10, -4 }, { 44114, 10, -4 }, { 49238, 10, -4 }, { 7601, 10, -3 }, { 77879, 10, -4 }, { 90215, 10, -4 }, { 85555, 10, -4 }, { 78856, 10, -4 }, { 83516, 10, -4 }, { 68729, 10, -4 }, { 73389, 10, -4 }, { 100342, 10, -4 }, { 95682, 10, -4 }, { 59756, 10, -4 }, { 88983, 10, -4 }, { 93643, 10, -4 }, { 101742, 10, -4 }, { 10994, 10, -3 }, { 106829, 10, -4 } }, y { { 36369, 10, -4 }, { -191, 10, -3 }, { -3654, 10, -4 }, { 26858, 10, -4 }, { 21584, 10, -4 }, { 24785, 10, -4 }, { 34543, 10, -4 }, { 45009, 10, -4 }, { 49912, 10, -4 }, { 46312, 10, -4 }, { 36369, 10, -4 }, { 2098, 10, -3 }, { 26858, 10, -4 }, { 10605, 10, -4 }, { 6295, 10, -4 }, { 22768, 10, -4 }, { 12418, 10, -4 }, { -21808, 10, -4 }, { -31757, 10, -4 }, { -17706, 10, -4 }, { -3586, 10, -3 }, { -7756, 10, -4 }, { -45809, 10, -4 }, { -49912, 10, -4 }, { 16311, 10, -4 }, { 17084, 10, -4 }, { 2342, 10, -3 }, { 1859, 10, -3 }, { 37903, 10, -4 }, { 30365, 10, -4 }, { 51081, 10, -4 }, { 45353, 10, -4 }, { 55057, 10, -4 }, { 54571, 10, -4 }, { 47447, 10, -4 }, { 52495, 10, -4 }, { 7019, 10, -4 }, { 26471, 10, -4 }, { 9918, 10, -4 }, { -22264, 10, -4 }, { -15798, 10, -4 }, { -31301, 10, -4 }, { -37767, 10, -4 }, { -17249, 10, -4 }, { -23716, 10, -4 }, { -36316, 10, -4 }, { -2985, 10, -3 }, { -7279, 10, -4 }, { -45353, 10, -4 }, { -51819, 10, -4 }, { -55566, 10, -4 }, { -52455, 10, -4 }, { -44257, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 12, 12, 13, 14, 15, 16 }, aid2 { 11, 13, 11, 12, 13, 14, 16, 15, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 397, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 6 }, { 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 '00000371E07A30000000000000000000000000000001200000003000 0000000018004801F000001E00100000000C0C81980032C6C2C004408802A55250008208002522 00088801066CC80C2632C4B59B863928E4D411C8E987BCD9E39E80400040000800000080008000 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 "N-(6,7,8,9,10,11-hexahydrocycloocta[b]benzofuran-2-yl)hept anamide" }, { 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 "N-(6,7,8,9,10,11-hexahydrocycloocta[b]benzofuran-2-yl)hept anamide" }, { 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-(6,7,8,9,10,11-hexahydrocycloocta[b][1]benzofuran -2-yl)heptanamide" }, { 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-(6,7,8,9,10,11-hexahydrocycloocta[b][1]benzofuran-2-yl)h eptanamide" }, { 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 "N-(6,7,8,9,10,11-hexahydrocycloocta[b][1]benzofuran-2-yl)h eptanamide" }, { 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-(6,7,8,9,10,11-hexahydrocycloocta[b]benzofuran-2-yl)enan thamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H29NO2/c1-2-3-4-9-12-21(23)22-16-13-14-20-18(1 5-16)17-10-7-5-6-8-11-19(17)24-20/h13-15H,2-12H2,1H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QPVZMYSJXFFROG-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 { 63, 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 "327.219829168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H29NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCC(=O)NC1=CC2=C(C=C1)OC3=C2CCCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCC(=O)NC1=CC2=C(C=C1)OC3=C2CCCCCC3" }, { 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 { 422, 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 "327.219829168" } }, count { heavy-atom 24, 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 } } }