PC-Compounds ::= { { id { id cid 68580361 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 16, 28, 16, 19, 8, 9, 11, 19, 29, 30, 7, 9, 10, 8, 13, 14, 16, 12, 32, 33, 19, 34, 35, 15, 20, 17, 36, 18, 37, 21, 22, 18, 38, 39, 23, 40, 24, 25, 26, 41, 24, 42, 43, 27, 44, 27, 45, 46, 31, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 63054, 10, -4 }, { 74621, 10, -4 }, { 28071, 10, -4 }, { 47954, 10, -4 }, { 29942, 10, -4 }, { 58703, 10, -4 }, { 49625, 10, -4 }, { 42947, 10, -4 }, { 57673, 10, -4 }, { 67364, 10, -4 }, { 43919, 10, -4 }, { 67364, 10, -4 }, { 46519, 10, -4 }, { 33162, 10, -4 }, { 76024, 10, -4 }, { 65116, 10, -4 }, { 36734, 10, -4 }, { 30055, 10, -4 }, { 33977, 10, -4 }, { 58703, 10, -4 }, { 76024, 10, -4 }, { 84963, 10, -4 }, { 58703, 10, -4 }, { 67364, 10, -4 }, { 84963, 10, -4 }, { 94024, 10, -4 }, { 94024, 10, -4 }, { 70496, 10, -4 }, { 2, 10, 0 }, { 35847, 10, -4 }, { 68434, 10, -4 }, { 69484, 10, -4 }, { 73469, 10, -4 }, { 43508, 10, -4 }, { 4994, 10, -3 }, { 50659, 10, -4 }, { 29021, 10, -4 }, { 34808, 10, -4 }, { 23988, 10, -4 }, { 53334, 10, -4 }, { 84892, 10, -4 }, { 53334, 10, -4 }, { 67364, 10, -4 }, { 84892, 10, -4 }, { 99381, 10, -4 }, { 99381, 10, -4 }, { 76249, 10, -4 }, { 73773, 10, -4 }, { 19331, 10, -4 }, { 13836, 10, -4 }, { 20669, 10, -4 }, { 30844, 10, -4 }, { 39509, 10, -4 }, { 40851, 10, -4 }, { 62368, 10, -4 }, { 67156, 10, -4 }, { 74501, 10, -4 } }, y { { -22617, 10, -4 }, { -9725, 10, -4 }, { -10405, 10, -4 }, { -8245, 10, -4 }, { -27624, 10, -4 }, { 3734, 10, -4 }, { 7785, 10, -4 }, { 342, 10, -4 }, { -6153, 10, -4 }, { 8734, 10, -4 }, { -17395, 10, -4 }, { 18734, 10, -4 }, { 1729, 10, -3 }, { 2404, 10, -4 }, { 23734, 10, -4 }, { -12832, 10, -4 }, { 19352, 10, -4 }, { 11909, 10, -4 }, { -18475, 10, -4 }, { 23734, 10, -4 }, { 33734, 10, -4 }, { 18387, 10, -4 }, { 33734, 10, -4 }, { 38734, 10, -4 }, { 3908, 10, -3 }, { 23526, 10, -4 }, { 33942, 10, -4 }, { -29295, 10, -4 }, { -28704, 10, -4 }, { -35694, 10, -4 }, { -3908, 10, -3 }, { 2908, 10, -4 }, { 981, 10, -3 }, { -23581, 10, -4 }, { -18874, 10, -4 }, { 21905, 10, -4 }, { -2211, 10, -4 }, { 25246, 10, -4 }, { 13188, 10, -4 }, { 20634, 10, -4 }, { 12188, 10, -4 }, { 36834, 10, -4 }, { 44934, 10, -4 }, { 4528, 10, -3 }, { 20405, 10, -4 }, { 37063, 10, -4 }, { -31608, 10, -4 }, { -24032, 10, -4 }, { -2254, 10, -3 }, { -29373, 10, -4 }, { -34868, 10, -4 }, { -39356, 10, -4 }, { -40697, 10, -4 }, { -32032, 10, -4 }, { -37802, 10, -4 }, { -45147, 10, -4 }, { -40359, 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 }, aid1 { 4, 4, 6, 6, 7, 7, 8, 12, 12, 13, 14, 15, 15, 17, 20, 21, 21, 22, 23, 25, 26 }, aid2 { 8, 9, 7, 9, 8, 13, 14, 15, 20, 17, 18, 21, 22, 18, 23, 24, 25, 26, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 636, 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 0 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 C0000000000058C1F400001E00000000000C08E19E0632C8F30C1400A80325F25C048280202702 2008D821B86CD80A66F2C0B5B997310864C201D8E90798D9F39E80000200001200000000040000 240000000000000000'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 "ethyl 1-[2-(dimethylamino)-2-oxo-ethyl]-3-(1-naphthylmethyl)indole-2-carboxylate" }, { 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-[2-(dimethylamino)-2-oxoethyl]-3-(1-naphthalenylmethyl)- 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 "2021.05.07" }, value sval "ethyl 1-[2-(dimethylamino)-2-oxoethyl]-3-(naphthalen-1-ylmethyl)indole-2-carboxylate" }, { 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 "ethyl 1-[2-(dimethylamino)-2-oxoethyl]-3-(naphthalen-1-ylmethyl)indole-2-carboxylate" }, { 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 "ethyl 1-[2-(dimethylamino)-2-oxidanylidene-ethyl]-3-(naphthalen-1-ylmethyl)indole-2 -carboxylate" }, { 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 "1-[2-(dimethylamino)-2-keto-ethyl]-3-(1-naphthylmethyl)ind ole-2-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26N2O3/c1-4-31-26(30)25-22(16-19-12-9-11-18-1 0-5-6-13-20(18)19)21-14-7-8-15-23(21)28(25)17-24(29)27(2)3/h5-15H,4,16-17H2,1- 3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YTBBHNLMUNLVLY-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 { 54, 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 "414.19434270" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(C2=CC=CC=C2N1CC(=O)N(C)C)CC3=CC=CC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(C2=CC=CC=C2N1CC(=O)N(C)C)CC3=CC=CC4=CC=CC=C43" }, { 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 { 515, 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 "414.19434270" } }, 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 } } }