PC-Compounds ::= { { id { id cid 70157606 }, 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 }, element { k, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 26, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 4, 25, 29, 27, 30, 56, 11, 12, 16, 16, 19, 15, 26, 21, 45, 46, 28, 31, 28, 32, 13, 34, 35, 14, 36, 37, 15, 38, 39, 15, 20, 18, 19, 21, 22, 21, 40, 23, 24, 41, 25, 28, 27, 42, 26, 43, 27, 44, 47, 48, 49, 50, 51, 52, 33, 53, 33, 54, 55 }, order { ionic, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 42197, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 50857, 10, -4 }, { 66651, 10, -4 }, { 4895, 10, -3 }, { 93014, 10, -4 }, { 52261, 10, -4 }, { 18082, 10, -4 }, { 34358, 10, -4 }, { 75331, 10, -4 }, { 66613, 10, -4 }, { 83972, 10, -4 }, { 75254, 10, -4 }, { 83933, 10, -4 }, { 5801, 10, -3 }, { 4001, 10, -3 }, { 5801, 10, -3 }, { 4001, 10, -3 }, { 75053, 10, -4 }, { 4895, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 84013, 10, -4 }, { 2269, 10, -3 }, { 93054, 10, -4 }, { 2269, 10, -3 }, { 2793, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 14662, 10, -4 }, { 30938, 10, -4 }, { 2109, 10, -3 }, { 79334, 10, -4 }, { 71364, 10, -4 }, { 60511, 10, -4 }, { 6447, 10, -3 }, { 90073, 10, -4 }, { 86115, 10, -4 }, { 63368, 10, -4 }, { 69636, 10, -4 }, { 3135, 10, -3 }, { 83965, 10, -4 }, { 98423, 10, -4 }, { 58354, 10, -4 }, { 48221, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 8556, 10, -4 }, { 34923, 10, -4 }, { 18969, 10, -4 }, { 56226, 10, -4 } }, y { { 0, 10, 0 }, { 82498, 10, -4 }, { 62498, 10, -4 }, { 5, 10, -1 }, { 62257, 10, -4 }, { 62152, 10, -4 }, { 47087, 10, -4 }, { 92281, 10, -4 }, { 93632, 10, -4 }, { 99556, 10, -4 }, { 67224, 10, -4 }, { 52257, 10, -4 }, { 6219, 10, -3 }, { 47224, 10, -4 }, { 5219, 10, -3 }, { 6729, 10, -3 }, { 77498, 10, -4 }, { 77707, 10, -4 }, { 67498, 10, -4 }, { 36809, 10, -4 }, { 82845, 10, -4 }, { 82498, 10, -4 }, { 62498, 10, -4 }, { 31497, 10, -4 }, { 77498, 10, -4 }, { 3667, 10, -3 }, { 67498, 10, -4 }, { 91895, 10, -4 }, { 77498, 10, -4 }, { 52498, 10, -4 }, { 103029, 10, -4 }, { 108953, 10, -4 }, { 110689, 10, -4 }, { 71958, 10, -4 }, { 71988, 10, -4 }, { 53357, 10, -4 }, { 46439, 10, -4 }, { 6109, 10, -3 }, { 68008, 10, -4 }, { 80827, 10, -4 }, { 33792, 10, -4 }, { 56298, 10, -4 }, { 25297, 10, -4 }, { 3357, 10, -3 }, { 93428, 10, -4 }, { 96984, 10, -4 }, { 82868, 10, -4 }, { 74398, 10, -4 }, { 72129, 10, -4 }, { 52498, 10, -4 }, { 46298, 10, -4 }, { 52498, 10, -4 }, { 104105, 10, -4 }, { 113702, 10, -4 }, { 116515, 10, -4 }, { 19, 10, -2 } }, style { annotation { aromatic, aromatic, 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, 9, 9, 10, 10, 14, 14, 16, 17, 17, 17, 18, 19, 20, 22, 23, 24, 25, 31, 32 }, aid2 { 16, 19, 15, 26, 28, 31, 28, 32, 15, 20, 18, 19, 21, 22, 21, 23, 24, 25, 27, 26, 27, 33, 33 } } } } } }, 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 { 592, 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 9 }, { 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 4 }, { 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 '00000371E07BB0000040000000000000000000000000000000003C58 B1620000000000B1FE00001E00100800000C0CC19F063FF6F7481400A003366764008288293122 A009D8203EEC988D2EE2C4F9DB84342A6ED01BCAE827B0D0B30EA0400142001A40004080028400 348000000000000000'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 "potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dim ethoxy-5-pyrimidin-2-yl-quinolin-4-amine;hydroxide" }, { 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 "potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dim ethoxy-5-(2-pyrimidinyl)-4-quinolinamine;hydroxide" }, { 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 "potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)- 6,7-dimethoxy-5-pyrimidin-2-ylquinolin-4-amine;hydroxide" }, { 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 "potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dim ethoxy-5-pyrimidin-2-ylquinolin-4-amine;hydroxide" }, { 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 "potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dim ethoxy-5-pyrimidin-2-yl-quinolin-4-amine;hydroxide" }, { 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 "potassium;[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-di methoxy-5-(2-pyrimidyl)-4-quinolyl]amine;hydroxide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H22N6O2.K.H2O/c1-30-18-12-17-20(21(22(18)31-2) 23-26-8-4-9-27-23)15(24)11-19(28-17)29-10-6-16-14(13-29)5-3-7-25-16;;/h3-5,7-9 ,11-12H,6,10,13H2,1-2H3,(H2,24,28);;1H2/q;+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AJEWLERKKJZLLB-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.14687010" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23KN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C(=C2C(=CC(=NC2=C1)N3CCC4=C(C3)C=CC=N4)N)C5=NC=CC=N 5)OC.[OH-].[K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C(=C2C(=CC(=NC2=C1)N3CCC4=C(C3)C=CC=N4)N)C5=NC=CC=N 5)OC.[OH-].[K+]" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.14687010" } }, count { heavy-atom 33, 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 3, tautomers -1 } } }