PC-Compounds ::= { { id { id cid 72201049 }, 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 }, element { cl, cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 17, 49, 16, 23, 24, 10, 12, 16, 16, 19, 39, 21, 23, 25, 29, 10, 11, 30, 31, 32, 33, 12, 13, 14, 15, 34, 17, 35, 17, 18, 36, 37, 38, 20, 21, 22, 40, 41, 23, 42, 25, 26, 27, 28, 43, 44, 45, 46, 29, 47, 48 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 5369, 10, -4 }, { 45776, 10, -4 }, { 3724, 10, -3 }, { 6613, 10, -3 }, { 40812, 10, -4 }, { 53704, 10, -4 }, { 69702, 10, -4 }, { 88807, 10, -4 }, { 40812, 10, -4 }, { 46648, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 43919, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 56811, 10, -4 }, { 50132, 10, -4 }, { 66596, 10, -4 }, { 53239, 10, -4 }, { 63024, 10, -4 }, { 75916, 10, -4 }, { 79022, 10, -4 }, { 82594, 10, -4 }, { 72344, 10, -4 }, { 92379, 10, -4 }, { 95486, 10, -4 }, { 46186, 10, -4 }, { 38302, 10, -4 }, { 51257, 10, -4 }, { 51257, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 57845, 10, -4 }, { 44066, 10, -4 }, { 70736, 10, -4 }, { 49098, 10, -4 }, { 80668, 10, -4 }, { 67729, 10, -4 }, { 68203, 10, -4 }, { 76958, 10, -4 }, { 9652, 10, -3 }, { 101552, 10, -4 }, { 55776, 10, -4 } }, y { { 71261, 10, -4 }, { 117445, 10, -4 }, { 56265, 10, -4 }, { 23625, 10, -4 }, { 73213, 10, -4 }, { 61646, 10, -4 }, { 40573, 10, -4 }, { 9996, 10, -4 }, { 89308, 10, -4 }, { 81261, 10, -4 }, { 86261, 10, -4 }, { 76261, 10, -4 }, { 91261, 10, -4 }, { 71261, 10, -4 }, { 86261, 10, -4 }, { 63708, 10, -4 }, { 76261, 10, -4 }, { 91261, 10, -4 }, { 52141, 10, -4 }, { 44698, 10, -4 }, { 50078, 10, -4 }, { 35192, 10, -4 }, { 3313, 10, -3 }, { 21563, 10, -4 }, { 12058, 10, -4 }, { 29006, 10, -4 }, { 4615, 10, -4 }, { 26944, 10, -4 }, { 17438, 10, -4 }, { 924, 10, -2 }, { 94977, 10, -4 }, { 77113, 10, -4 }, { 85408, 10, -4 }, { 97461, 10, -4 }, { 65061, 10, -4 }, { 9663, 10, -3 }, { 94361, 10, -4 }, { 85891, 10, -4 }, { 66261, 10, -4 }, { 45976, 10, -4 }, { 54693, 10, -4 }, { 30578, 10, -4 }, { 34899, 10, -4 }, { 8755, 10, -4 }, { 0, 10, 0 }, { 474, 10, -4 }, { 31558, 10, -4 }, { 1616, 10, -3 }, { 117445, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 11, 12, 13, 14, 15, 19, 19, 20, 22, 24, 24, 26, 28 }, aid2 { 21, 23, 25, 29, 12, 13, 14, 15, 17, 17, 20, 21, 22, 23, 25, 26, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 551, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 3 }, { 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 '00000371E07BB0000600000000000000000000000001600000003C58 8000000000005801F000001E02100000000C0EC19E243FC693C81400A803346754048288203177 2008D8203F7E988E66E2C5B39B9F3828ECD613D8E827B090C00E0C000200020300001800040004 060000000000000000'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 "6-chloro-5-methyl-N-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl ]indoline-1-carboxamide;hydrochloride" }, { 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 "6-chloro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyrid inyl]-2,3-dihydroindole-1-carboxamide;hydrochloride" }, { 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 "6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyr idin-3-yl]-2,3-dihydroindole-1-carboxamide;hydrochloride" }, { 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 "6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3- yl]-2,3-dihydroindole-1-carboxamide;hydrochloride" }, { 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 "6-chloranyl-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin -3-yl]-2,3-dihydroindole-1-carboxamide;hydrochloride" }, { 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 "6-chloro-5-methyl-N-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl ]indoline-1-carboxamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19ClN4O2.ClH/c1-13-10-15-7-9-26(18(15)11-17(1 3)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2;/h3-6,8,10-12H,7,9H2,1 -2H3,(H,25,27);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WOKOGXKQXNESDA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.0963313" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20Cl2N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C. Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C. Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 674, 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 "430.0963313" } }, count { heavy-atom 29, 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 2, tautomers -1 } } }