PC-Compounds ::= { { id { id cid 53239950 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 16, 24, 4, 9, 11, 12, 9, 19, 8, 13, 33, 13, 19, 21, 10, 12, 13, 14, 15, 28, 16, 29, 17, 30, 18, 18, 31, 32, 34, 21, 22, 23, 35, 25, 36, 26, 37, 38, 39, 40, 27, 41, 27, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 6, right 21, rtop 20, rbottom 35, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 7428, 10, -3 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 8453, 10, -3 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 77852, 10, -4 }, { 94315, 10, -4 }, { 80958, 10, -4 }, { 97422, 10, -4 }, { 90744, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 77387, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 8335, 10, -3 }, { 71785, 10, -4 }, { 98456, 10, -4 }, { 103489, 10, -4 }, { 9267, 10, -3 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 71494, 10, -4 }, { 79313, 10, -4 }, { 8328, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 53224, 10, -4 }, { -43719, 10, -4 }, { -9823, 10, -4 }, { -1776, 10, -4 }, { -11776, 10, -4 }, { 18224, 10, -4 }, { 3224, 10, -4 }, { 23224, 10, -4 }, { -6776, 10, -4 }, { 3224, 10, -4 }, { -19328, 10, -4 }, { 6272, 10, -4 }, { 8224, 10, -4 }, { -26771, 10, -4 }, { -2139, 10, -3 }, { -36276, 10, -4 }, { -30895, 10, -4 }, { -38338, 10, -4 }, { -6776, 10, -4 }, { 38224, 10, -4 }, { 33224, 10, -4 }, { 48224, 10, -4 }, { 33224, 10, -4 }, { -53224, 10, -4 }, { 53224, 10, -4 }, { 38224, 10, -4 }, { 48224, 10, -4 }, { 12165, 10, -4 }, { -25492, 10, -4 }, { -16776, 10, -4 }, { -32174, 10, -4 }, { -44232, 10, -4 }, { 21324, 10, -4 }, { -9876, 10, -4 }, { 36324, 10, -4 }, { 51325, 10, -4 }, { 27024, 10, -4 }, { -55151, 10, -4 }, { -59118, 10, -4 }, { -51298, 10, -4 }, { 59424, 10, -4 }, { 35124, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 7, 7, 8, 9, 10, 10, 11, 11, 14, 15, 16, 17, 20, 20, 22, 23, 25, 26 }, aid2 { 4, 9, 12, 9, 19, 13, 19, 21, 10, 12, 13, 14, 15, 16, 17, 18, 18, 22, 23, 25, 26, 27, 27 } } } } } }, 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 { 501, 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 7 }, { 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 '00000371C07BA1000000000000000000000000000001600000003C60 8000000000005801FC00001F00180000000C0CC19B0E3FF6DE6A1400A20236676400928C2B31A2 A01DD8202E6C988C2EE2C4F9DB84B4286EC81BC8E82790D0030E00000002000000000000000400 000000000000000000'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 "N-[(4-fluorophenyl)methyleneamino]-1-(3-methoxyphenyl)pyra zolo[3,4-d]pyrimidin-4-amine" }, { 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 "N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)-4 -pyrazolo[3,4-d]pyrimidinamine" }, { 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 "N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyph enyl)pyrazolo[3,4-d]pyrimidin-4-amine" }, { 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 "N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)py razolo[3,4-d]pyrimidin-4-amine" }, { 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 "N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)py razolo[3,4-d]pyrimidin-4-amine" }, { 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-fluorobenzylidene)amino]-[1-(3-methoxyphenyl)pyrazolo[ 3,4-d]pyrimidin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H15FN6O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24- 26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-12H,1H3,(H,21,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RAOQCDVBADRLDK-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 { 39, 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 "362.12913729" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H15FN6O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)NN=CC4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)NN=CC4=CC=C(C=C4)F" }, { 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 { 772, 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 "362.12913729" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }