PC-Compounds ::= { { id { id cid 2157 }, 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, 54, 55, 56, 57, 58, 59, 60 }, element { i, i, o, o, o, n, c, c, c, c, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29 }, aid2 { 30, 31, 8, 12, 18, 25, 15, 13, 16, 17, 8, 10, 32, 33, 9, 11, 15, 14, 34, 35, 12, 19, 21, 18, 36, 37, 22, 38, 39, 20, 23, 40, 41, 24, 42, 43, 44, 45, 26, 46, 28, 29, 27, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 30, 31, 27, 57, 58, 30, 59, 31, 60 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 75673, 10, -4 }, { 82816, 10, -4 }, { 46783, 10, -4 }, { 8903, 10, -3 }, { 43211, 10, -4 }, { 105028, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 101921, 10, -4 }, { 62619, 10, -4 }, { 49889, 10, -4 }, { 114813, 10, -4 }, { 98349, 10, -4 }, { 92136, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 11792, 10, -3 }, { 101456, 10, -4 }, { 79244, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 102127, 10, -4 }, { 108059, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 115019, 10, -4 }, { 120951, 10, -4 }, { 9288, 10, -3 }, { 94524, 10, -4 }, { 9193, 10, -3 }, { 85998, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62249, 10, -4 }, { 70719, 10, -4 }, { 72988, 10, -4 }, { 123813, 10, -4 }, { 119846, 10, -4 }, { 112026, 10, -4 }, { 107349, 10, -4 }, { 103382, 10, -4 }, { 95563, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 } }, y { { 21767, 10, -4 }, { -1213, 10, -3 }, { -26968, 10, -4 }, { 6881, 10, -4 }, { 6075, 10, -4 }, { 27953, 10, -4 }, { -18921, 10, -4 }, { -18921, 10, -4 }, { -10873, 10, -4 }, { -27581, 10, -4 }, { -13921, 10, -4 }, { -23921, 10, -4 }, { 18448, 10, -4 }, { -36241, 10, -4 }, { -1368, 10, -4 }, { 30015, 10, -4 }, { 35396, 10, -4 }, { 16386, 10, -4 }, { -8921, 10, -4 }, { 694, 10, -4 }, { -28921, 10, -4 }, { -44901, 10, -4 }, { 39521, 10, -4 }, { 44901, 10, -4 }, { 4818, 10, -4 }, { -13921, 10, -4 }, { -23921, 10, -4 }, { 10199, 10, -4 }, { -6749, 10, -4 }, { 12261, 10, -4 }, { -4687, 10, -4 }, { -168, 10, -2 }, { -12815, 10, -4 }, { -31566, 10, -4 }, { -23596, 10, -4 }, { 12251, 10, -4 }, { 17574, 10, -4 }, { -32256, 10, -4 }, { -40226, 10, -4 }, { 23819, 10, -4 }, { 29142, 10, -4 }, { 38316, 10, -4 }, { 30517, 10, -4 }, { 22582, 10, -4 }, { 17259, 10, -4 }, { -2721, 10, -4 }, { -35121, 10, -4 }, { -48001, 10, -4 }, { -50271, 10, -4 }, { -41801, 10, -4 }, { 37594, 10, -4 }, { 45414, 10, -4 }, { 41447, 10, -4 }, { 42975, 10, -4 }, { 50795, 10, -4 }, { 46828, 10, -4 }, { -10821, 10, -4 }, { -27021, 10, -4 }, { 14814, 10, -4 }, { -12642, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 9, 11, 11, 12, 19, 20, 20, 21, 25, 25, 26, 28, 29 }, aid2 { 8, 12, 9, 11, 12, 19, 21, 26, 28, 29, 27, 30, 31, 27, 30, 31 } } } } } }, 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 { 547, 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 4 }, { 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 0 }, { 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 11 }, { 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 '00000371E07A30000003000000000000000000000001200000003060 0000000000004801F400001E00200000000C04E398063206C30004408802A05200000208002420 000888010E08C80E26368C351A833960A4E01198A9878BCCF0CEA0000000000800004000000000 100000000000000000'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 "(2-butylbenzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-d iiodo-phenyl]methanone" }, { 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 "(2-butyl-3-benzofuranyl)-[4-[2-(diethylamino)ethoxy]-3,5-d iiodophenyl]methanone" }, { 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 "(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3, 5-diiodophenyl]methanone" }, { 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 "(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3, 5-diiodophenyl]methanone" }, { 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 "(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3, 5-bis(iodanyl)phenyl]methanone" }, { 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 "(2-butylbenzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-d iiodo-phenyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31 -22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,1 1,13-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IYIKLHRQXLHMJQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 76, 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 "645.02369" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29I2NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "645.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I" }, { 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 { 427, 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 "645.02369" } }, count { heavy-atom 31, 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 } } }