PC-Compounds ::= { { id { id cid 219095 }, 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 }, element { cl, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 13, 22, 15, 25, 20, 21, 20, 10, 11, 31, 14, 16, 9, 10, 12, 11, 13, 16, 17, 14, 15, 18, 20, 32, 33, 34, 19, 35, 19, 36, 37, 23, 24, 38, 26, 27, 39, 40, 41, 42, 43, 44, 45, 46, 47, 28, 48, 29, 49, 30, 50, 30, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 2, 10, 0 }, { 4642, 10, -3 }, { 70324, 10, -4 }, { 93576, 10, -4 }, { 8066, 10, -3 }, { 5507, 10, -3 }, { 80343, 10, -4 }, { 6007, 10, -3 }, { 5007, 10, -3 }, { 6316, 10, -3 }, { 46979, 10, -4 }, { 66919, 10, -4 }, { 4322, 10, -3 }, { 77124, 10, -4 }, { 63719, 10, -4 }, { 73314, 10, -4 }, { 36825, 10, -4 }, { 33015, 10, -4 }, { 29796, 10, -4 }, { 83787, 10, -4 }, { 100239, 10, -4 }, { 39815, 10, -4 }, { 110028, 10, -4 }, { 97112, 10, -4 }, { 67124, 10, -4 }, { 43015, 10, -4 }, { 3001, 10, -3 }, { 3641, 10, -3 }, { 23405, 10, -4 }, { 26605, 10, -4 }, { 5507, 10, -3 }, { 58279, 10, -4 }, { 59846, 10, -4 }, { 75161, 10, -4 }, { 34978, 10, -4 }, { 28884, 10, -4 }, { 23736, 10, -4 }, { 94169, 10, -4 }, { 111294, 10, -4 }, { 116098, 10, -4 }, { 108763, 10, -4 }, { 91223, 10, -4 }, { 95174, 10, -4 }, { 103001, 10, -4 }, { 6125, 10, -3 }, { 6514, 10, -3 }, { 72998, 10, -4 }, { 49094, 10, -4 }, { 28026, 10, -4 }, { 38394, 10, -4 }, { 17326, 10, -4 } }, y { { -34472, 10, -4 }, { -4438, 10, -4 }, { -11947, 10, -4 }, { 1707, 10, -4 }, { -9833, 10, -4 }, { 28272, 10, -4 }, { 17029, 10, -4 }, { 12883, 10, -4 }, { 12883, 10, -4 }, { 22394, 10, -4 }, { 22394, 10, -4 }, { 5036, 10, -4 }, { 5036, 10, -4 }, { 7123, 10, -4 }, { -4438, 10, -4 }, { 24716, 10, -4 }, { 24716, 10, -4 }, { 7123, 10, -4 }, { 17029, 10, -4 }, { -334, 10, -4 }, { -575, 10, -3 }, { -11947, 10, -4 }, { -3709, 10, -4 }, { -15249, 10, -4 }, { -21421, 10, -4 }, { -21421, 10, -4 }, { -9981, 10, -4 }, { -28929, 10, -4 }, { -17489, 10, -4 }, { -26963, 10, -4 }, { 34472, 10, -4 }, { -1465, 10, -4 }, { -928, 10, -3 }, { 30635, 10, -4 }, { 30635, 10, -4 }, { 2499, 10, -4 }, { 18342, 10, -4 }, { -7016, 10, -4 }, { -9778, 10, -4 }, { -2443, 10, -4 }, { 2361, 10, -4 }, { -1331, 10, -3 }, { -21138, 10, -4 }, { -17187, 10, -4 }, { -19437, 10, -4 }, { -27295, 10, -4 }, { -23405, 10, -4 }, { -2264, 10, -3 }, { -4107, 10, -4 }, { -34803, 10, -4 }, { -1627, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 17, 18, 22, 22, 26, 27, 28, 29 }, aid2 { 10, 11, 14, 16, 9, 10, 12, 11, 13, 16, 17, 14, 18, 19, 19, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 584, 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 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 "2021.10.14" }, value binary '00000371E07B38000400000000000000000000000001600000003C60 8000000000005801FE00001E02100000000C1EE19E263ECEF2C99400A80334F74C048288243737 2008D921BE7ED80E66F2C5B7BB973928E6D019D8E907FAF9FF9E80200002000A00000040000400 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 "isopropyl 5-(4-chlorophenoxy)-4-(methoxymethyl)-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 "5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indo le-3-carboxylic acid propan-2-yl 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 "propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxy late" }, { 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 "propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-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 "propan-2-yl 5-(4-chloranylphenoxy)-4-(methoxymethyl)-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-(4-chlorophenoxy)-4-(methoxymethyl)-9H-beta-carboline-3- carboxylic acid isopropyl 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/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18 (11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1- 3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SLYDYLLJUXFULK-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 { 51, 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 "424.1189848" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H21ClN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OC4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OC4=CC=C(C=C4)Cl" }, { 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 "424.1189848" } }, count { heavy-atom 30, 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 } } }