PC-Compounds ::= { { id { id cid 104999 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 17, 21, 18, 22, 20, 23, 20, 9, 10, 24, 14, 16, 8, 9, 11, 10, 13, 16, 15, 12, 14, 19, 25, 26, 17, 27, 20, 18, 28, 29, 18, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 29789, 10, -4 }, { 2346, 10, -3 }, { 97014, 10, -4 }, { 84097, 10, -4 }, { 58507, 10, -4 }, { 8378, 10, -3 }, { 63507, 10, -4 }, { 53507, 10, -4 }, { 66597, 10, -4 }, { 50417, 10, -4 }, { 70356, 10, -4 }, { 67157, 10, -4 }, { 46657, 10, -4 }, { 80562, 10, -4 }, { 40263, 10, -4 }, { 76751, 10, -4 }, { 36452, 10, -4 }, { 33233, 10, -4 }, { 73762, 10, -4 }, { 87224, 10, -4 }, { 2, 10, 0 }, { 20406, 10, -4 }, { 103676, 10, -4 }, { 58507, 10, -4 }, { 61716, 10, -4 }, { 63283, 10, -4 }, { 48641, 10, -4 }, { 38415, 10, -4 }, { 78599, 10, -4 }, { 69106, 10, -4 }, { 77857, 10, -4 }, { 78417, 10, -4 }, { 21266, 10, -4 }, { 13931, 10, -4 }, { 18734, 10, -4 }, { 2631, 10, -3 }, { 18513, 10, -4 }, { 14502, 10, -4 }, { 99053, 10, -4 }, { 107807, 10, -4 }, { 1083, 10, -2 } }, y { { -11597, 10, -4 }, { 7884, 10, -4 }, { -9555, 10, -4 }, { -21095, 10, -4 }, { 17009, 10, -4 }, { 5767, 10, -4 }, { 1621, 10, -4 }, { 1621, 10, -4 }, { 11131, 10, -4 }, { 11131, 10, -4 }, { -6227, 10, -4 }, { -15701, 10, -4 }, { -6227, 10, -4 }, { -414, 10, -3 }, { 13454, 10, -4 }, { 13454, 10, -4 }, { -414, 10, -3 }, { 5767, 10, -4 }, { -23209, 10, -4 }, { -11597, 10, -4 }, { -9555, 10, -4 }, { 17406, 10, -4 }, { -17012, 10, -4 }, { 23209, 10, -4 }, { -12727, 10, -4 }, { -20542, 10, -4 }, { -12101, 10, -4 }, { 19372, 10, -4 }, { 19372, 10, -4 }, { -27304, 10, -4 }, { -27864, 10, -4 }, { -19114, 10, -4 }, { -3486, 10, -4 }, { -829, 10, -3 }, { -15625, 10, -4 }, { 19299, 10, -4 }, { 2331, 10, -3 }, { 15513, 10, -4 }, { -21143, 10, -4 }, { -21636, 10, -4 }, { -12882, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 13, 15, 17 }, aid2 { 9, 10, 14, 16, 8, 9, 11, 10, 13, 16, 15, 14, 17, 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 { 433, 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 5 }, { 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 '00000371E07B38000000000000000000000000000001600000003C40 0000000000005801FE00001E00100000000C0CC19E063ECEF2C99400A80334F74C048288243732 2000D921BEFCD80F66F2C4B4BB95312A66D019DAE907B8D9F39EA0400102000240004080020400 048000000000000000'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 "methyl 4-ethyl-6,7-dimethoxy-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-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid methyl 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 "methyl 4-ethyl-6,7-dimethoxy-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 "methyl 4-ethyl-6,7-dimethoxy-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 "methyl 4-ethyl-6,7-dimethoxy-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 "4-ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid methyl 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/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10 )19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,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 "GADIKQPUNWAMEB-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 { 32, 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 "314.12665706" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H18N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC" }, { 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 { 734, 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 "314.12665706" } }, 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 } } }