PC-Compounds ::= { { id { id cid 71296922 }, 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 { cl, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 25 }, aid2 { 26, 12, 15, 13, 44, 14, 45, 21, 46, 47, 48, 12, 22, 25, 16, 24, 40, 23, 25, 22, 26, 24, 26, 13, 27, 14, 28, 15, 29, 21, 30, 17, 18, 31, 19, 32, 33, 20, 34, 35, 20, 36, 37, 38, 39, 41, 42, 23, 24, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 12, above 2, top 7, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 28, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 21, below 30, parity any, type tetrahedral } }, 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 { { 42904, 10, -4 }, { 7559, 10, -3 }, { 9905, 10, -3 }, { 99087, 10, -4 }, { 85112, 10, -4 }, { 5369, 10, -4 }, { 78347, 10, -4 }, { 60225, 10, -4 }, { 78347, 10, -4 }, { 60225, 10, -4 }, { 51565, 10, -4 }, { 81454, 10, -4 }, { 9097, 10, -3 }, { 90987, 10, -4 }, { 81482, 10, -4 }, { 51565, 10, -4 }, { 42429, 10, -4 }, { 50519, 10, -4 }, { 35738, 10, -4 }, { 40738, 10, -4 }, { 78408, 10, -4 }, { 68885, 10, -4 }, { 68885, 10, -4 }, { 60225, 10, -4 }, { 84183, 10, -4 }, { 51565, 10, -4 }, { 75328, 10, -4 }, { 89989, 10, -4 }, { 96506, 10, -4 }, { 7536, 10, -3 }, { 56764, 10, -4 }, { 45529, 10, -4 }, { 37413, 10, -4 }, { 51167, 10, -4 }, { 56719, 10, -4 }, { 31589, 10, -4 }, { 30722, 10, -4 }, { 35074, 10, -4 }, { 42654, 10, -4 }, { 65594, 10, -4 }, { 74599, 10, -4 }, { 72929, 10, -4 }, { 90383, 10, -4 }, { 104718, 10, -4 }, { 104747, 10, -4 }, { 83206, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 } }, y { { 52921, 10, -4 }, { 68574, 10, -4 }, { 57655, 10, -4 }, { 79411, 10, -4 }, { 9359, 10, -3 }, { 47247, 10, -4 }, { 50968, 10, -4 }, { 22921, 10, -4 }, { 34874, 10, -4 }, { 52921, 10, -4 }, { 37921, 10, -4 }, { 60473, 10, -4 }, { 63547, 10, -4 }, { 73547, 10, -4 }, { 76654, 10, -4 }, { 17921, 10, -4 }, { 21988, 10, -4 }, { 7976, 10, -4 }, { 14557, 10, -4 }, { 5897, 10, -4 }, { 8617, 10, -3 }, { 47921, 10, -4 }, { 37921, 10, -4 }, { 32921, 10, -4 }, { 42921, 10, -4 }, { 47921, 10, -4 }, { 59514, 10, -4 }, { 57425, 10, -4 }, { 70723, 10, -4 }, { 77634, 10, -4 }, { 14544, 10, -4 }, { 27358, 10, -4 }, { 25632, 10, -4 }, { 181, 10, -3 }, { 7976, 10, -4 }, { 19164, 10, -4 }, { 10912, 10, -4 }, { 3375, 10, -4 }, { 0, 10, 0 }, { 19821, 10, -4 }, { 91062, 10, -4 }, { 83268, 10, -4 }, { 42921, 10, -4 }, { 60167, 10, -4 }, { 76879, 10, -4 }, { 99489, 10, -4 }, { 50347, 10, -4 }, { 50347, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 22, 23 }, aid2 { 22, 25, 23, 25, 22, 26, 24, 26, 7, 3, 4, 21, 23, 24 } } } } } }, 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 { 471, 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 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 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 '00000371E073B8000400000000000000000000000001E24400002C00 0000000000005801F800001E0210080000083CE1970605F0BFCC1600A0010661640080802D1110 A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000 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 "2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymeth yl)tetrahydrofuran-3,4-diol;hydrate" }, { 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 "2-[2-chloro-6-(cyclopentylamino)-9-purinyl]-5-(hydroxymeth yl)oxolane-3,4-diol;hydrate" }, { 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 "2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymeth yl)oxolane-3,4-diol;hydrate" }, { 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 "2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymeth yl)oxolane-3,4-diol;hydrate" }, { 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 "2-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-5-(hydroxym ethyl)oxolane-3,4-diol;hydrate" }, { 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 "2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-methylol-tet rahydrofuran-3,4-diol;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H20ClN5O4.H2O/c16-15-19-12(18-7-3-1-2-4-7)9-13 (20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14;/h6-8,10-11,14,22-24H,1-5H2,(H,18 ,19,20);1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KBXPPBVZVGWZSS-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.1309465" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H22ClN5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.82" }, { 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=C3C(=NC(=N2)Cl)N(C=N3)C4C(C(C(O4)CO)O)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 "C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)C4C(C(C(O4)CO)O)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 { 127, 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 "387.1309465" } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }