PC-Compounds ::= { { id { id cid 69921306 }, 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, 54, 55, 56 }, element { o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 12, 15, 13, 47, 14, 48, 20, 49, 12, 21, 24, 18, 19, 25, 16, 23, 45, 22, 24, 21, 27, 23, 27, 25, 29, 13, 32, 14, 33, 15, 34, 20, 35, 17, 18, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 22, 23, 46, 26, 28, 50, 51, 30, 52, 30, 53, 31, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, 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, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 20, below 35, parity any, type tetrahedral }, tetrahedral { center 16, above 7, top 17, bottom 18, below 36, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 88312, 10, -4 }, { 62932, 10, -4 }, { 7575, 10, -3 }, { 105558, 10, -4 }, { 75689, 10, -4 }, { 3808, 10, -3 }, { 57567, 10, -4 }, { 75689, 10, -4 }, { 57567, 10, -4 }, { 48907, 10, -4 }, { 3989, 10, -3 }, { 78796, 10, -4 }, { 72932, 10, -4 }, { 78824, 10, -4 }, { 88329, 10, -4 }, { 48907, 10, -4 }, { 39771, 10, -4 }, { 47861, 10, -4 }, { 3308, 10, -3 }, { 9643, 10, -3 }, { 66227, 10, -4 }, { 66227, 10, -4 }, { 57567, 10, -4 }, { 81526, 10, -4 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 48907, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 2181, 10, -3 }, { 83172, 10, -4 }, { 70127, 10, -4 }, { 83216, 10, -4 }, { 93849, 10, -4 }, { 48582, 10, -4 }, { 42871, 10, -4 }, { 34755, 10, -4 }, { 4851, 10, -3 }, { 54061, 10, -4 }, { 28931, 10, -4 }, { 28064, 10, -4 }, { 99906, 10, -4 }, { 91977, 10, -4 }, { 62936, 10, -4 }, { 87726, 10, -4 }, { 59842, 10, -4 }, { 79907, 10, -4 }, { 11058, 10, -3 }, { 20423, 10, -4 }, { 43537, 10, -4 }, { 13834, 10, -4 }, { 39467, 10, -4 }, { 16146, 10, -4 }, { 19289, 10, -4 }, { 27474, 10, -4 } }, y { { 33485, 10, -4 }, { 38529, 10, -4 }, { 56107, 10, -4 }, { 45265, 10, -4 }, { 20906, 10, -4 }, { -24166, 10, -4 }, { -7141, 10, -4 }, { 4811, 10, -4 }, { 22859, 10, -4 }, { 7859, 10, -4 }, { -41391, 10, -4 }, { 30411, 10, -4 }, { 38511, 10, -4 }, { 46591, 10, -4 }, { 43485, 10, -4 }, { -12141, 10, -4 }, { -8074, 10, -4 }, { -22087, 10, -4 }, { -15506, 10, -4 }, { 49349, 10, -4 }, { 17859, 10, -4 }, { 7859, 10, -4 }, { 2859, 10, -4 }, { 12859, 10, -4 }, { -33301, 10, -4 }, { -34346, 10, -4 }, { 17859, 10, -4 }, { -43482, 10, -4 }, { -50527, 10, -4 }, { -51572, 10, -4 }, { -60708, 10, -4 }, { 26019, 10, -4 }, { 4404, 10, -3 }, { 50968, 10, -4 }, { 4066, 10, -3 }, { -595, 10, -3 }, { -2705, 10, -4 }, { -443, 10, -3 }, { -28253, 10, -4 }, { -22087, 10, -4 }, { -10898, 10, -4 }, { -1915, 10, -3 }, { 54483, 10, -4 }, { 53663, 10, -4 }, { -10241, 10, -4 }, { 12859, 10, -4 }, { 43903, 10, -4 }, { 60708, 10, -4 }, { 48901, 10, -4 }, { -29331, 10, -4 }, { 20958, 10, -4 }, { -4413, 10, -3 }, { -55543, 10, -4 }, { -58186, 10, -4 }, { -66372, 10, -4 }, { -63229, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 21, 22, 25, 26, 28, 29 }, aid2 { 21, 24, 22, 24, 21, 27, 23, 27, 25, 29, 5, 2, 3, 20, 7, 22, 23, 26, 28, 30, 30 } } } } } }, 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 { 618, 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 10 }, { 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 5 }, { 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 '00000371E07BB800000000000000000000000000000162C480002C58 0000000000005801FE00001E00100800000C3CE19F063FF0BFCC1600A0033667640082802D3112 A009D8A03874988B78E2C0D9D19E64086F9002DBC826F030020C00000000000000000000000000 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-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridyl)pyrrol idin-3-yl]amino]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 "2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridinyl)-3-p yrrolidinyl]amino]-9-purinyl]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 "2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylpyridin-2- yl)pyrrolidin-3-yl]amino]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 "2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylpyridin-2-yl)pyrr olidin-3-yl]amino]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 "2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylpyridin-2-yl)pyrr olidin-3-yl]amino]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 "2-methylol-5-[6-[[(3S)-1-(5-methyl-2-pyridyl)pyrrolidin-3- yl]amino]purin-9-yl]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/C20H25N7O4/c1-11-2-3-14(21-6-11)26-5-4-12(7-26)25 -18-15-19(23-9-22-18)27(10-24-15)20-17(30)16(29)13(8-28)31-20/h2-3,6,9-10,12-1 3,16-17,20,28-30H,4-5,7-8H2,1H3,(H,22,23,25)/t12-,13?,16?,17?,20?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZMGZRZGNBJTPOV-WFWXBUQWSA-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 "427.19680230" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H25N7O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(C=C1)N2CCC(C2)NC3=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 "CC1=CN=C(C=C1)N2CC[C@@H](C2)NC3=C4C(=NC=N3)N(C=N4)C5C(C(C( 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 { 142, 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 "427.19680230" } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }