PC-Compounds ::= { { id { id cid 115210 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 17, 19, 22, 19, 8, 9, 24, 13, 14, 7, 9, 10, 8, 11, 12, 14, 13, 16, 15, 18, 25, 19, 26, 18, 27, 29, 30, 31, 20, 21, 28, 32, 33, 34, 35, 36, 37, 38, 23, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, double, 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 } }, 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 }, conformers { { x { { 36624, 10, -4 }, { 8378, 10, -3 }, { 70864, 10, -4 }, { 45274, 10, -4 }, { 70547, 10, -4 }, { 50274, 10, -4 }, { 40274, 10, -4 }, { 37183, 10, -4 }, { 53364, 10, -4 }, { 57123, 10, -4 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 67328, 10, -4 }, { 63518, 10, -4 }, { 23219, 10, -4 }, { 53923, 10, -4 }, { 30019, 10, -4 }, { 2, 10, 0 }, { 73991, 10, -4 }, { 33219, 10, -4 }, { 20214, 10, -4 }, { 90443, 10, -4 }, { 100232, 10, -4 }, { 45274, 10, -4 }, { 25182, 10, -4 }, { 65365, 10, -4 }, { 19088, 10, -4 }, { 36098, 10, -4 }, { 48049, 10, -4 }, { 51939, 10, -4 }, { 59797, 10, -4 }, { 1394, 10, -3 }, { 27345, 10, -4 }, { 35203, 10, -4 }, { 39093, 10, -4 }, { 21433, 10, -4 }, { 14135, 10, -4 }, { 18995, 10, -4 }, { 85172, 10, -4 }, { 92743, 10, -4 }, { 101498, 10, -4 }, { 106302, 10, -4 }, { 98967, 10, -4 } }, y { { -10964, 10, -4 }, { -4818, 10, -4 }, { -16358, 10, -4 }, { 21746, 10, -4 }, { 10504, 10, -4 }, { 6358, 10, -4 }, { 6358, 10, -4 }, { 15868, 10, -4 }, { 15868, 10, -4 }, { -149, 10, -3 }, { -149, 10, -3 }, { 18191, 10, -4 }, { 598, 10, -4 }, { 18191, 10, -4 }, { 598, 10, -4 }, { -10964, 10, -4 }, { -18472, 10, -4 }, { 10504, 10, -4 }, { -686, 10, -3 }, { -27946, 10, -4 }, { -16506, 10, -4 }, { -12275, 10, -4 }, { -10234, 10, -4 }, { 27946, 10, -4 }, { 24109, 10, -4 }, { 24109, 10, -4 }, { -4026, 10, -4 }, { -19691, 10, -4 }, { -898, 10, -3 }, { -16838, 10, -4 }, { -12948, 10, -4 }, { 11816, 10, -4 }, { -2993, 10, -3 }, { -3382, 10, -3 }, { -25962, 10, -4 }, { -10427, 10, -4 }, { -15287, 10, -4 }, { -22585, 10, -4 }, { -15541, 10, -4 }, { -18033, 10, -4 }, { -16304, 10, -4 }, { -8968, 10, -4 }, { -4165, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 12, 15 }, aid2 { 8, 9, 13, 14, 7, 9, 10, 8, 11, 12, 14, 13, 15, 18, 18 } } } } } }, 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 { 429, 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 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C40 0000000000005801FE00001E00100000000C1CE19E063ECEF2C99400A80334F74C048288243732 2008D921BE7CD80E66F2C4B5BB973928E6D019D8E907B8D9F39E80000002000A00000000000400 140000000000000000'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 5-isopropoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate" }, { 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 "4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxy lic 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 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate" }, { 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 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate" }, { 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 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate" }, { 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 "5-isopropoxy-4-methyl-9H-beta-carboline-3-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/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20 -12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VMDUABMKBUKKPG-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.4" }, { 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=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C" }, { 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=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C" }, { 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 { 642, 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 "312.14739250" } }, count { heavy-atom 23, 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 } } }