PC-Compounds ::= { { id { id cid 69965994 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 13, 10, 34, 12, 36, 14, 37, 11, 15, 16, 16, 17, 15, 23, 18, 23, 21, 22, 40, 11, 12, 28, 29, 13, 30, 14, 31, 32, 33, 17, 35, 18, 19, 20, 22, 21, 24, 25, 38, 39, 26, 41, 27, 42, 27, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 31, parity clockwise, 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 }, conformers { { x { { 75256, 10, -4 }, { 49876, 10, -4 }, { 62694, 10, -4 }, { 92502, 10, -4 }, { 62633, 10, -4 }, { 62633, 10, -4 }, { 44511, 10, -4 }, { 35851, 10, -4 }, { 49511, 10, -4 }, { 59876, 10, -4 }, { 6574, 10, -3 }, { 65768, 10, -4 }, { 75273, 10, -4 }, { 83373, 10, -4 }, { 53171, 10, -4 }, { 68469, 10, -4 }, { 53171, 10, -4 }, { 44511, 10, -4 }, { 44511, 10, -4 }, { 36464, 10, -4 }, { 3957, 10, -3 }, { 52558, 10, -4 }, { 35851, 10, -4 }, { 26678, 10, -4 }, { 32892, 10, -4 }, { 2, 10, 0 }, { 23107, 10, -4 }, { 57071, 10, -4 }, { 59615, 10, -4 }, { 59646, 10, -4 }, { 80792, 10, -4 }, { 78921, 10, -4 }, { 86849, 10, -4 }, { 46785, 10, -4 }, { 74669, 10, -4 }, { 66851, 10, -4 }, { 97524, 10, -4 }, { 58451, 10, -4 }, { 30481, 10, -4 }, { 53172, 10, -4 }, { 24752, 10, -4 }, { 34818, 10, -4 }, { 13933, 10, -4 }, { 18966, 10, -4 } }, y { { -18094, 10, -4 }, { -23138, 10, -4 }, { -40716, 10, -4 }, { -29874, 10, -4 }, { -5515, 10, -4 }, { 1058, 10, -3 }, { -7468, 10, -4 }, { 7532, 10, -4 }, { 37831, 10, -4 }, { -2312, 10, -3 }, { -1502, 10, -3 }, { -312, 10, -2 }, { -28094, 10, -4 }, { -33958, 10, -4 }, { -2468, 10, -4 }, { 2532, 10, -4 }, { 7532, 10, -4 }, { 12532, 10, -4 }, { 22532, 10, -4 }, { 28368, 10, -4 }, { 37874, 10, -4 }, { 28368, 10, -4 }, { -2468, 10, -4 }, { 26306, 10, -4 }, { 45317, 10, -4 }, { 33749, 10, -4 }, { 43254, 10, -4 }, { -2865, 10, -3 }, { -14061, 10, -4 }, { -32181, 10, -4 }, { -2527, 10, -3 }, { -38272, 10, -4 }, { -39092, 10, -4 }, { -28512, 10, -4 }, { 2532, 10, -4 }, { -45317, 10, -4 }, { -3351, 10, -3 }, { 26442, 10, -4 }, { -5568, 10, -4 }, { 42834, 10, -4 }, { 20413, 10, -4 }, { 5121, 10, -3 }, { 32471, 10, -4 }, { 47869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 15, 17, 19, 19, 20, 20, 21, 24, 25, 26 }, aid2 { 15, 16, 16, 17, 15, 23, 18, 23, 21, 22, 2, 5, 3, 14, 17, 18, 20, 22, 21, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 542, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 3 }, { 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 '00000371E07BB800000000000000000000000000000162C480003C40 0000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640082802D3112 A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000 040000000000000000'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 "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1H-indol-3-yl)purin- 9-yl]tetrahydrofuran-3,4-diol" }, { 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 "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1H-indol-3-yl)-9-pur inyl]oxolane-3,4-diol" }, { 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 "(2R,3S,4R,5R)-2-(hydroxymethyl )-5-[6-(1H-indol-3-yl)purin-9-yl]oxolane-3,4-diol" }, { 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 "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1H-indol-3-yl)purin- 9-yl]oxolane-3,4-diol" }, { 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 "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1H-indol-3-yl)purin- 9-yl]oxolane-3,4-diol" }, { 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 "(2R,3R,4S,5R)-2-[6-(1H-indol-3-yl)purin-9-yl]-5-methylol-t etrahydrofuran-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17N5O4/c24-6-12-15(25)16(26)18(27-12)23-8-22- 14-13(20-7-21-17(14)23)10-5-19-11-4-2-1-3-9(10)11/h1-5,7-8,12,15-16,18-19,24-2 6H,6H2/t12-,15-,16-,18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JPNFQIUUWASLOY-HALQFCHDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 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 "367.12805404" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CN2)C3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)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 "C1=CC=C2C(=C1)C(=CN2)C3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@ @H]([C@H](O5)CO)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 { 129, 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 "367.12805404" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }