PC-Compounds ::= { { id { id cid 22288422 }, 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 }, element { f, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26 }, aid2 { 24, 25, 8, 10, 11, 8, 12, 10, 16, 16, 17, 32, 16, 20, 9, 13, 14, 15, 12, 27, 28, 18, 30, 19, 31, 20, 29, 22, 23, 21, 33, 21, 34, 35, 36, 25, 37, 24, 38, 26, 26, 39 }, order { single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 112086, 10, -4 }, { 94766, 10, -4 }, { 42804, 10, -4 }, { 26978, 10, -4 }, { 60125, 10, -4 }, { 77445, 10, -4 }, { 68785, 10, -4 }, { 33669, 10, -4 }, { 3159, 10, -3 }, { 51464, 10, -4 }, { 41759, 10, -4 }, { 31978, 10, -4 }, { 39021, 10, -4 }, { 22079, 10, -4 }, { 51464, 10, -4 }, { 68785, 10, -4 }, { 86106, 10, -4 }, { 36942, 10, -4 }, { 2, 10, 0 }, { 60125, 10, -4 }, { 27431, 10, -4 }, { 86106, 10, -4 }, { 94766, 10, -4 }, { 103426, 10, -4 }, { 94766, 10, -4 }, { 103426, 10, -4 }, { 46367, 10, -4 }, { 29456, 10, -4 }, { 46095, 10, -4 }, { 44918, 10, -4 }, { 17472, 10, -4 }, { 77445, 10, -4 }, { 4155, 10, -3 }, { 14103, 10, -4 }, { 60125, 10, -4 }, { 26142, 10, -4 }, { 80736, 10, -4 }, { 94766, 10, -4 }, { 108795, 10, -4 } }, y { { -10694, 10, -4 }, { 19306, 10, -4 }, { -10694, 10, -4 }, { -14058, 10, -4 }, { -10694, 10, -4 }, { -10694, 10, -4 }, { 4306, 10, -4 }, { -6626, 10, -4 }, { 3155, 10, -4 }, { -5694, 10, -4 }, { -20639, 10, -4 }, { -22718, 10, -4 }, { 9846, 10, -4 }, { 6245, 10, -4 }, { 4306, 10, -4 }, { -5694, 10, -4 }, { -5694, 10, -4 }, { 19628, 10, -4 }, { 16027, 10, -4 }, { 9306, 10, -4 }, { 22718, 10, -4 }, { 4306, 10, -4 }, { -10694, 10, -4 }, { -5694, 10, -4 }, { 9306, 10, -4 }, { 4306, 10, -4 }, { -24788, 10, -4 }, { -28382, 10, -4 }, { 7406, 10, -4 }, { 7931, 10, -4 }, { 2097, 10, -4 }, { -16894, 10, -4 }, { 23776, 10, -4 }, { 17943, 10, -4 }, { 15506, 10, -4 }, { 28783, 10, -4 }, { 7406, 10, -4 }, { -16894, 10, -4 }, { 7406, 10, -4 } }, 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 { 3, 3, 4, 4, 5, 5, 7, 7, 9, 9, 10, 11, 13, 14, 15, 17, 17, 18, 19, 22, 23, 24, 25 }, aid2 { 8, 11, 8, 12, 10, 16, 16, 20, 13, 14, 15, 12, 18, 19, 20, 22, 23, 21, 21, 25, 24, 26, 26 } } } } } }, 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 { 438, 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 6 }, { 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 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 "2021.10.14" }, value binary '00000371C07B81800000000000000000000000000001600000003C60 8000000000000001F400001D00100000000C08C11B0C3DF097CC1000A0023667640082802D3112 A009D8203874988868E2C0D9D1942408689002C8C8271080000E00000000000000000000000000 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-(3,5-difluorophenyl)-4-(2-phenylimidazol-1-yl)pyrimidin- 2-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-(3,5-difluorophenyl)-4-(2-phenyl-1-imidazolyl)-2-pyrimid inamine" }, { 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-(3,5-difluorophenyl)-4-(2-phenylimidazol-1-yl)pyr imidin-2-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-(3,5-difluorophenyl)-4-(2-phenylimidazol-1-yl)pyrimidin- 2-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-[3,5-bis(fluoranyl)phenyl]-4-(2-phenylimidazol-1-yl)pyri midin-2-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 "(3,5-difluorophenyl)-[4-(2-phenylimidazol-1-yl)pyrimidin-2 -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/C19H13F2N5/c20-14-10-15(21)12-16(11-14)24-19-23-7 -6-17(25-19)26-9-8-22-18(26)13-4-2-1-3-5-13/h1-12H,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HMTILXUALIYSDB-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.11390176" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H13F2N5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NC=CN2C3=NC(=NC=C3)NC4=CC(=CC(=C4)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NC=CN2C3=NC(=NC=C3)NC4=CC(=CC(=C4)F)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 { 556, 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 "349.11390176" } }, count { heavy-atom 26, 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 } } }