PC-Compounds ::= { { id { id cid 70144374 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 20, 35, 20, 33, 37, 34, 38, 37, 39, 38, 40, 12, 13, 14, 17, 31, 32, 10, 11, 12, 15, 16, 41, 13, 18, 20, 19, 17, 42, 43, 23, 25, 24, 26, 44, 45, 21, 46, 22, 47, 22, 48, 49, 27, 50, 28, 51, 29, 52, 30, 53, 33, 54, 34, 55, 33, 56, 34, 57, 58, 59, 60, 61, 62, 63, 36, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 64148, 10, -4 }, { 70072, 10, -4 }, { 84244, 10, -4 }, { 23572, 10, -4 }, { 92402, 10, -4 }, { 2, 10, 0 }, { 47179, 10, -4 }, { 46714, 10, -4 }, { 47179, 10, -4 }, { 50286, 10, -4 }, { 37717, 10, -4 }, { 53015, 10, -4 }, { 37717, 10, -4 }, { 50286, 10, -4 }, { 58775, 10, -4 }, { 43607, 10, -4 }, { 43607, 10, -4 }, { 29056, 10, -4 }, { 29056, 10, -4 }, { 62412, 10, -4 }, { 20396, 10, -4 }, { 20396, 10, -4 }, { 67596, 10, -4 }, { 33822, 10, -4 }, { 58444, 10, -4 }, { 46714, 10, -4 }, { 76086, 10, -4 }, { 27144, 10, -4 }, { 66933, 10, -4 }, { 40035, 10, -4 }, { 40035, 10, -4 }, { 56499, 10, -4 }, { 75754, 10, -4 }, { 3025, 10, -3 }, { 73545, 10, -4 }, { 75282, 10, -4 }, { 83912, 10, -4 }, { 26678, 10, -4 }, { 9207, 10, -3 }, { 23107, 10, -4 }, { 55165, 10, -4 }, { 54111, 10, -4 }, { 55755, 10, -4 }, { 39782, 10, -4 }, { 38138, 10, -4 }, { 29056, 10, -4 }, { 29056, 10, -4 }, { 15027, 10, -4 }, { 15027, 10, -4 }, { 67802, 10, -4 }, { 31896, 10, -4 }, { 52974, 10, -4 }, { 5278, 10, -3 }, { 81555, 10, -4 }, { 21077, 10, -4 }, { 66728, 10, -4 }, { 41961, 10, -4 }, { 35421, 10, -4 }, { 35895, 10, -4 }, { 4465, 10, -3 }, { 5522, 10, -3 }, { 62566, 10, -4 }, { 57777, 10, -4 }, { 79745, 10, -4 }, { 74622, 10, -4 }, { 69176, 10, -4 }, { 76358, 10, -4 }, { 81388, 10, -4 }, { 816, 10, -2 }, { 77846, 10, -4 }, { 32148, 10, -4 }, { 30504, 10, -4 }, { 98267, 10, -4 }, { 91865, 10, -4 }, { 85874, 10, -4 }, { 29, 10, -1 }, { 25033, 10, -4 }, { 17213, 10, -4 } }, y { { -29185, 10, -4 }, { -1291, 10, -3 }, { 22773, 10, -4 }, { 31408, 10, -4 }, { 38052, 10, -4 }, { 48356, 10, -4 }, { -23965, 10, -4 }, { -50418, 10, -4 }, { -787, 10, -3 }, { 1635, 10, -4 }, { -10917, 10, -4 }, { -15917, 10, -4 }, { -20917, 10, -4 }, { -3347, 10, -3 }, { 692, 10, -3 }, { 9078, 10, -4 }, { -40913, 10, -4 }, { -5917, 10, -4 }, { -25917, 10, -4 }, { -19337, 10, -4 }, { -10917, 10, -4 }, { -20917, 10, -4 }, { 221, 10, -3 }, { 7016, 10, -4 }, { 16914, 10, -4 }, { 18584, 10, -4 }, { 7494, 10, -4 }, { 14459, 10, -4 }, { 22199, 10, -4 }, { 26027, 10, -4 }, { -57861, 10, -4 }, { -5248, 10, -3 }, { 17489, 10, -4 }, { 23965, 10, -4 }, { -32606, 10, -4 }, { -42454, 10, -4 }, { 32768, 10, -4 }, { 40913, 10, -4 }, { 48047, 10, -4 }, { 57861, 10, -4 }, { -219, 10, -3 }, { -38349, 10, -4 }, { -3055, 10, -3 }, { -36034, 10, -4 }, { -43833, 10, -4 }, { 283, 10, -4 }, { -32117, 10, -4 }, { -7817, 10, -4 }, { -24017, 10, -4 }, { -3987, 10, -4 }, { 1123, 10, -4 }, { 19835, 10, -4 }, { 19862, 10, -4 }, { 4574, 10, -4 }, { 13181, 10, -4 }, { 28396, 10, -4 }, { 3192, 10, -3 }, { -5372, 10, -3 }, { -62476, 10, -4 }, { -62002, 10, -4 }, { -58547, 10, -4 }, { -53759, 10, -4 }, { -46413, 10, -4 }, { -32606, 10, -4 }, { -265, 10, -2 }, { -4353, 10, -3 }, { -4856, 10, -3 }, { -41377, 10, -4 }, { 3852, 10, -3 }, { 31489, 10, -4 }, { 37992, 10, -4 }, { 45792, 10, -4 }, { 48253, 10, -4 }, { 54243, 10, -4 }, { 47841, 10, -4 }, { 55935, 10, -4 }, { 63754, 10, -4 }, { 59787, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 11, 11, 13, 15, 15, 16, 16, 18, 19, 21, 23, 24, 25, 26, 27, 28, 29, 30 }, aid2 { 12, 13, 11, 12, 13, 18, 19, 23, 25, 24, 26, 21, 22, 22, 27, 28, 29, 30, 33, 34, 33, 34 } } } } } }, 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 { 709, 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 7 }, { 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 15 }, { 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 '00000371F07F38000000000000000000000000000001600000003060 C000000000005801F400001E00000000000D0CE19E0732CEF30C1400A80324F24C048288202722 2008D821BE6CD81E66F2C4B5BBB7312864C011DCE90798D9F39EA0000000000200004000000000 040000000000000000'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 "ethyl 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-2-ca rboxylate" }, { 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 "3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamin o)ethyl]-2-indolecarboxylic acid ethyl ester" }, { 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 "ethyl 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-2-ca rboxylate" }, { 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 "ethyl 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-2-ca rboxylate" }, { 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 "ethyl 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-2-ca rboxylate" }, { 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 "3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamin o)ethyl]indole-2-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H38N2O6/c1-6-38-32(35)31-30(27-9-7-8-10-28(27) 34(31)20-19-33(2)3)29(23-11-15-25(16-12-23)39-21-36-4)24-13-17-26(18-14-24)40- 22-37-5/h7-18,29H,6,19-22H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GFNNDWQXDHASCZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 57, 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 "546.27298694" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H38N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "546.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(C2=CC=CC=C2N1CCN(C)C)C(C3=CC=C(C=C3)OCOC)C4=C C=C(C=C4)OCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(C2=CC=CC=C2N1CCN(C)C)C(C3=CC=C(C=C3)OCOC)C4=C C=C(C=C4)OCOC" }, { 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 { 714, 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 "546.27298694" } }, count { heavy-atom 40, 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 } } }