PC-Compounds ::= { { id { id cid 60196290 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { f, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 33, 17, 28, 35, 69, 37, 70, 38, 71, 37, 38, 18, 24, 25, 17, 19, 44, 15, 16, 27, 28, 56, 14, 15, 17, 39, 16, 20, 22, 21, 19, 40, 41, 42, 43, 45, 46, 47, 23, 48, 49, 50, 51, 26, 28, 29, 52, 53, 30, 54, 55, 27, 31, 32, 57, 58, 59, 60, 61, 62, 33, 63, 34, 64, 34, 65, 36, 37, 66, 38, 67, 68 }, order { single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 17, below 39, parity any, type tetrahedral }, tetrahedral { center 35, above 4, top 36, bottom 37, below 66, parity any, type tetrahedral }, planar { left 21, ltop 16, lbottom 48, right 23, rtop 28, rbottom 26, parity opposite, type planar } }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 0, 10, 0 }, { 65992, 10, -4 }, { 51279, 10, -4 }, { 65886, 10, -4 }, { 83206, 10, -4 }, { 39905, 10, -4 }, { 74546, 10, -4 }, { 48566, 10, -4 }, { 102029, 10, -4 }, { 78843, 10, -4 }, { 55754, 10, -4 }, { 35443, 10, -4 }, { 62361, 10, -4 }, { 52418, 10, -4 }, { 64423, 10, -4 }, { 48335, 10, -4 }, { 69065, 10, -4 }, { 95325, 10, -4 }, { 85547, 10, -4 }, { 47433, 10, -4 }, { 3855, 10, -3 }, { 73552, 10, -4 }, { 35443, 10, -4 }, { 111807, 10, -4 }, { 98956, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 41279, 10, -4 }, { 118511, 10, -4 }, { 10566, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 65886, 10, -4 }, { 57226, 10, -4 }, { 74546, 10, -4 }, { 48566, 10, -4 }, { 60149, 10, -4 }, { 92993, 10, -4 }, { 100577, 10, -4 }, { 8788, 10, -3 }, { 80295, 10, -4 }, { 80749, 10, -4 }, { 52808, 10, -4 }, { 44342, 10, -4 }, { 42058, 10, -4 }, { 34409, 10, -4 }, { 7102, 10, -3 }, { 79211, 10, -4 }, { 76083, 10, -4 }, { 109475, 10, -4 }, { 117059, 10, -4 }, { 95147, 10, -4 }, { 93476, 10, -4 }, { 37369, 10, -4 }, { 123112, 10, -4 }, { 122668, 10, -4 }, { 113911, 10, -4 }, { 11026, 10, -3 }, { 109816, 10, -4 }, { 10106, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 3291, 10, -4 }, { 71255, 10, -4 }, { 61211, 10, -4 }, { 5324, 10, -3 }, { 60517, 10, -4 }, { 88576, 10, -4 }, { 34536, 10, -4 } }, y { { 262, 10, -2 }, { 60816, 10, -4 }, { 162, 10, -2 }, { 106572, 10, -4 }, { 116572, 10, -4 }, { 121572, 10, -4 }, { 131572, 10, -4 }, { 106572, 10, -4 }, { 61948, 10, -4 }, { 49204, 10, -4 }, { 29111, 10, -4 }, { 8153, 10, -4 }, { 43881, 10, -4 }, { 44943, 10, -4 }, { 34096, 10, -4 }, { 35815, 10, -4 }, { 513, 10, -2 }, { 54528, 10, -4 }, { 56624, 10, -4 }, { 53612, 10, -4 }, { 33752, 10, -4 }, { 30012, 10, -4 }, { 24247, 10, -4 }, { 59852, 10, -4 }, { 71464, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 162, 10, -2 }, { 67272, 10, -4 }, { 78884, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 116572, 10, -4 }, { 121572, 10, -4 }, { 121572, 10, -4 }, { 116572, 10, -4 }, { 49673, 10, -4 }, { 48784, 10, -4 }, { 51234, 10, -4 }, { 62369, 10, -4 }, { 59919, 10, -4 }, { 43305, 10, -4 }, { 56703, 10, -4 }, { 58987, 10, -4 }, { 50521, 10, -4 }, { 38367, 10, -4 }, { 24353, 10, -4 }, { 27481, 10, -4 }, { 35672, 10, -4 }, { 54108, 10, -4 }, { 56558, 10, -4 }, { 76356, 10, -4 }, { 68563, 10, -4 }, { 2259, 10, -4 }, { 63115, 10, -4 }, { 71872, 10, -4 }, { 71428, 10, -4 }, { 74727, 10, -4 }, { 83484, 10, -4 }, { 8304, 10, -3 }, { 324, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 113472, 10, -4 }, { 126322, 10, -4 }, { 126322, 10, -4 }, { 103472, 10, -4 }, { 119672, 10, -4 }, { 118472, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 13, 26, 26, 27, 31, 32, 33, 35 }, aid2 { 17, 27, 31, 32, 33, 34, 34, 4 } } } } } }, 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 { 883, 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 10 }, { 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 5 }, { 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 10 }, { 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 '00000371F07BB9000000000000000000000000000001620000003000 00000000000058010000001F00100800000D1CE1980E32C883C00200A80325F25C028200002102 000888817864C8097036C0959194600865B600C9C9875F88808E00000000000200000000000000 040000000000000000'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 "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-indolin-3 -ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic acid" }, { 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 "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol- 3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic acid" }, { 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 "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2 -oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carbox amide;2-hydroxybutanedioic acid" }, { 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 "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol- 3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic acid" }, { 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 "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoranyl-2-oxidanylid ene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-oxidany lbutanedioic acid" }, { 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 "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-keto-indolin- 3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;malic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-1 3(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7 -8,11-12,20H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-1 2-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GFZBJFWXHCSNPX-HBPAQXCTSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "532.23332757" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33FN4O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "532.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CCNC(=O)C1C(=C(N=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C.C( C(C(=O)O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CCNC(=O)C1C(=C(N=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C .C(C(C(=O)O)O)C(=O)O" }, { 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 { 169, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "532.23332757" } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }