PC-Compounds ::= { { id { id cid 60006791 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 7, 12, 38, 12, 18, 6, 16, 21, 14, 18, 17, 8, 9, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 13, 14, 39, 15, 16, 17, 20, 19, 40, 24, 25, 22, 41, 23, 42, 23, 43, 44, 26, 45, 27, 46, 28, 47, 28, 48 }, order { single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 92619, 10, -4 }, { 72566, 10, -4 }, { 56103, 10, -4 }, { 3732, 10, -3 }, { 43211, 10, -4 }, { 46783, 10, -4 }, { 75673, 10, -4 }, { 85189, 10, -4 }, { 69809, 10, -4 }, { 85206, 10, -4 }, { 75701, 10, -4 }, { 62781, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46318, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 69547, 10, -4 }, { 86467, 10, -4 }, { 91356, 10, -4 }, { 65208, 10, -4 }, { 65194, 10, -4 }, { 91371, 10, -4 }, { 86505, 10, -4 }, { 78232, 10, -4 }, { 70337, 10, -4 }, { 76707, 10, -4 }, { 63815, 10, -4 }, { 42177, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 } }, y { { -23434, 10, -4 }, { 7748, 10, -4 }, { 13129, 10, -4 }, { -28434, 10, -4 }, { 1562, 10, -4 }, { -31481, 10, -4 }, { 17254, 10, -4 }, { 20327, 10, -4 }, { 25354, 10, -4 }, { 30327, 10, -4 }, { 33434, 10, -4 }, { 5686, 10, -4 }, { -3819, 10, -4 }, { -5881, 10, -4 }, { -15386, 10, -4 }, { -18434, 10, -4 }, { -23434, 10, -4 }, { 11067, 10, -4 }, { -23434, 10, -4 }, { -13434, 10, -4 }, { -33434, 10, -4 }, { -18434, 10, -4 }, { -28434, 10, -4 }, { -32094, 10, -4 }, { -14774, 10, -4 }, { -32094, 10, -4 }, { -14774, 10, -4 }, { -23434, 10, -4 }, { 16294, 10, -4 }, { 1426, 10, -3 }, { 20965, 10, -4 }, { 2951, 10, -3 }, { 21213, 10, -4 }, { 29668, 10, -4 }, { 3639, 10, -3 }, { 39093, 10, -4 }, { 36543, 10, -4 }, { 3134, 10, -4 }, { -8434, 10, -4 }, { 15682, 10, -4 }, { -7234, 10, -4 }, { -39634, 10, -4 }, { -15334, 10, -4 }, { -31534, 10, -4 }, { -37463, 10, -4 }, { -9404, 10, -4 }, { -37463, 10, -4 }, { -9404, 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 }, aid1 { 3, 3, 4, 4, 4, 5, 5, 6, 12, 13, 15, 15, 16, 19, 19, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 12, 18, 6, 16, 21, 14, 18, 17, 13, 14, 16, 17, 20, 24, 25, 22, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 505, 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 5 }, { 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 1 }, { 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 '00000371E07B81000000000000000000000000000001E20000003C58 8000000000005801FC00001D00180000000C28C11E0C3DF0B6C81000A203366764009284293182 A019D8A03864988828E2C0D9D184A408689802C8C8271080C00E00000000000000000000000000 000000000000000000'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-cyclopentyl-6-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin- 3-yl]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 "2021.05.07" }, value sval "N-cyclopentyl-6-[2-(4-fluorophenyl)-3-pyrazolo[1,5-a]pyrid inyl]-4-pyrimidinamine" }, { 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-cyclopentyl-6-[2-(4-fluorophenyl)pyrazolo[1,5-a]p yridin-3-yl]pyrimidin-4-amine" }, { 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-cyclopentyl-6-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin- 3-yl]pyrimidin-4-amine" }, { 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-cyclopentyl-6-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin- 3-yl]pyrimidin-4-amine" }, { 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 "cyclopentyl-[6-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3 -yl]pyrimidin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20FN5/c23-16-10-8-15(9-11-16)22-21(19-7-3-4-1 2-28(19)27-22)18-13-20(25-14-24-18)26-17-5-1-2-6-17/h3-4,7-14,17H,1-2,5-6H2,(H ,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XXWZBTYERUPUIX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.17027382" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20FN5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC2=NC=NC(=C2)C3=C4C=CC=CN4N=C3C5=CC=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC2=NC=NC(=C2)C3=C4C=CC=CN4N=C3C5=CC=C(C=C5)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 551, 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 "373.17027382" } }, count { heavy-atom 28, 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 } } }