PC-Compounds ::= { { id { id cid 46874453 }, 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, 49, 50, 51, 52, 53 }, element { o, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 22, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 15, 12, 38, 14, 39, 16, 41, 21, 24, 13, 17, 18, 18, 19, 17, 21, 20, 21, 20, 47, 48, 26, 27, 49, 13, 14, 32, 33, 15, 34, 16, 35, 36, 37, 19, 40, 20, 23, 24, 42, 43, 25, 27, 44, 45, 26, 28, 29, 46, 30, 50, 31, 51, 31, 52, 53 }, order { single, single, 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, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 16, bottom 14, below 35, parity counterclockwise, 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, 49, 50, 51, 52, 53 }, conformers { { x { { 107314, 10, -4 }, { 130774, 10, -4 }, { 130812, 10, -4 }, { 116837, 10, -4 }, { 74629, 10, -4 }, { 110072, 10, -4 }, { 110072, 10, -4 }, { 91949, 10, -4 }, { 83289, 10, -4 }, { 91949, 10, -4 }, { 37899, 10, -4 }, { 122694, 10, -4 }, { 113178, 10, -4 }, { 122712, 10, -4 }, { 113206, 10, -4 }, { 110133, 10, -4 }, { 10061, 10, -3 }, { 115908, 10, -4 }, { 10061, 10, -3 }, { 91949, 10, -4 }, { 83289, 10, -4 }, { 57308, 10, -4 }, { 48648, 10, -4 }, { 65968, 10, -4 }, { 3957, 10, -3 }, { 32892, 10, -4 }, { 47617, 10, -4 }, { 36464, 10, -4 }, { 23107, 10, -4 }, { 26678, 10, -4 }, { 2, 10, 0 }, { 121714, 10, -4 }, { 117555, 10, -4 }, { 128231, 10, -4 }, { 107084, 10, -4 }, { 106324, 10, -4 }, { 104653, 10, -4 }, { 136443, 10, -4 }, { 136471, 10, -4 }, { 122108, 10, -4 }, { 114931, 10, -4 }, { 61293, 10, -4 }, { 53323, 10, -4 }, { 61983, 10, -4 }, { 69954, 10, -4 }, { 52232, 10, -4 }, { 8658, 10, -3 }, { 97319, 10, -4 }, { 35397, 10, -4 }, { 40604, 10, -4 }, { 18966, 10, -4 }, { 24752, 10, -4 }, { 13933, 10, -4 } }, y { { 8919, 10, -4 }, { -2, 10, -1 }, { 19756, 10, -4 }, { 33934, 10, -4 }, { -6734, 10, -4 }, { -8687, 10, -4 }, { -24782, 10, -4 }, { -6734, 10, -4 }, { -21734, 10, -4 }, { -36734, 10, -4 }, { -23714, 10, -4 }, { 3892, 10, -4 }, { 818, 10, -4 }, { 13892, 10, -4 }, { 16999, 10, -4 }, { 26514, 10, -4 }, { -11734, 10, -4 }, { -16734, 10, -4 }, { -21734, 10, -4 }, { -26734, 10, -4 }, { -11734, 10, -4 }, { -6734, 10, -4 }, { -11734, 10, -4 }, { -11734, 10, -4 }, { -7683, 10, -4 }, { -15126, 10, -4 }, { -21622, 10, -4 }, { 1822, 10, -4 }, { -13064, 10, -4 }, { 3884, 10, -4 }, { -3559, 10, -4 }, { -223, 10, -3 }, { -3573, 10, -4 }, { 11068, 10, -4 }, { 17979, 10, -4 }, { 31407, 10, -4 }, { 23613, 10, -4 }, { 512, 10, -4 }, { 17224, 10, -4 }, { -16734, 10, -4 }, { 39834, 10, -4 }, { -1985, 10, -4 }, { -1985, 10, -4 }, { -16484, 10, -4 }, { -16484, 10, -4 }, { -25762, 10, -4 }, { -39834, 10, -4 }, { -39834, 10, -4 }, { -29386, 10, -4 }, { 6437, 10, -4 }, { -17679, 10, -4 }, { 9778, 10, -4 }, { -228, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wavy, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 14, 15, 17, 19, 23, 23, 25, 25, 26, 28, 29, 30 }, aid2 { 17, 18, 18, 19, 17, 21, 20, 21, 26, 27, 2, 6, 3, 16, 19, 20, 25, 27, 26, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.10" }, 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 { 619, 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 6 }, { 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 A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0E30E80000000000200000000000000 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 "(3S,4R,5S)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-y l]-5-(hydroxymethyl)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 "(3S,4R,5S)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]-9-puriny l]-5-(hydroxymethyl)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 "(3S,4R,5S)-2-[6-amino-2-[2-(1H -indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)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 "(3S,4R,5S)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-y l]-5-(hydroxymethyl)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 "(3S,4R,5S)-2-[6-azanyl-2-[2-(1H-indol-3-yl)ethoxy]purin-9- yl]-5-(hydroxymethyl)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 "(3S,4R,5S)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-y l]-5-methylol-tetrahydrofuran-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/C20H22N6O5/c21-17-14-18(26(9-23-14)19-16(29)15(28 )13(8-27)31-19)25-20(24-17)30-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-1 6,19,22,27-29H,5-6,8H2,(H2,21,24,25)/t13-,15-,16-,19?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UIPASAROPWUJRQ-AOTTWXCTSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 13, 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 "426.16516782" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N6O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.4" }, { 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)CCOC3=NC(=C4C(=N3)N(C=N4)C5C(C(C(O5)C O)O)O)N" }, { 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)CCOC3=NC(=C4C(=N3)N(C=N4)C5[C@H]([C@H ]([C@@H](O5)CO)O)O)N" }, { 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 { 165, 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 "426.16516782" } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }