PC-Compounds ::= { { id { id cid 59791412 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 14, 11, 41, 13, 42, 16, 51, 12, 17, 19, 20, 21, 25, 18, 19, 24, 27, 50, 17, 28, 25, 28, 12, 13, 15, 33, 14, 34, 16, 35, 36, 37, 38, 39, 40, 18, 25, 43, 23, 44, 45, 24, 46, 47, 23, 24, 26, 48, 49, 27, 29, 30, 52, 31, 53, 32, 54, 32, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 35, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 118418, 10, -4 }, { 118861, 10, -4 }, { 133984, 10, -4 }, { 13619, 10, -3 }, { 101795, 10, -4 }, { 70547, 10, -4 }, { 86065, 10, -4 }, { 45274, 10, -4 }, { 99867, 10, -4 }, { 83374, 10, -4 }, { 116761, 10, -4 }, { 111743, 10, -4 }, { 126538, 10, -4 }, { 127562, 10, -4 }, { 108111, 10, -4 }, { 136212, 10, -4 }, { 96814, 10, -4 }, { 8704, 10, -3 }, { 95166, 10, -4 }, { 67328, 10, -4 }, { 63518, 10, -4 }, { 50274, 10, -4 }, { 57123, 10, -4 }, { 53364, 10, -4 }, { 80321, 10, -4 }, { 40274, 10, -4 }, { 37183, 10, -4 }, { 93148, 10, -4 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 108377, 10, -4 }, { 124946, 10, -4 }, { 127224, 10, -4 }, { 105, 10, -1 }, { 102749, 10, -4 }, { 111223, 10, -4 }, { 138345, 10, -4 }, { 142315, 10, -4 }, { 114262, 10, -4 }, { 139876, 10, -4 }, { 96478, 10, -4 }, { 67513, 10, -4 }, { 73466, 10, -4 }, { 68742, 10, -4 }, { 61122, 10, -4 }, { 51824, 10, -4 }, { 59387, 10, -4 }, { 45274, 10, -4 }, { 141553, 10, -4 }, { 95041, 10, -4 }, { 35408, 10, -4 }, { 25182, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 } }, y { { 3618, 10, -4 }, { -22255, 10, -4 }, { -17053, 10, -4 }, { 14588, 10, -4 }, { -2804, 10, -4 }, { 8971, 10, -4 }, { -6211, 10, -4 }, { 20213, 10, -4 }, { 15321, 10, -4 }, { 2061, 10, -3 }, { -12478, 10, -4 }, { -3828, 10, -4 }, { -10378, 10, -4 }, { -43, 10, -3 }, { -17496, 10, -4 }, { 4588, 10, -4 }, { 5799, 10, -4 }, { 3682, 10, -4 }, { -10211, 10, -4 }, { -936, 10, -4 }, { 16658, 10, -4 }, { 4825, 10, -4 }, { -3023, 10, -4 }, { 14335, 10, -4 }, { 11088, 10, -4 }, { 4825, 10, -4 }, { 14335, 10, -4 }, { 22727, 10, -4 }, { -3023, 10, -4 }, { 16658, 10, -4 }, { -936, 10, -4 }, { 8971, 10, -4 }, { -9035, 10, -4 }, { -1637, 10, -3 }, { 576, 10, -3 }, { -12133, 10, -4 }, { -20607, 10, -4 }, { -22859, 10, -4 }, { -1234, 10, -4 }, { 5678, 10, -4 }, { -26413, 10, -4 }, { -15125, 10, -4 }, { -16271, 10, -4 }, { -7133, 10, -4 }, { -1814, 10, -4 }, { 19997, 10, -4 }, { 22376, 10, -4 }, { -624, 10, -3 }, { -8795, 10, -4 }, { 26413, 10, -4 }, { 17699, 10, -4 }, { 28631, 10, -4 }, { -8897, 10, -4 }, { 22576, 10, -4 }, { -5559, 10, -4 }, { 10283, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 17, 18, 22, 22, 26, 26, 27, 29, 30, 31 }, aid2 { 17, 19, 18, 19, 24, 27, 17, 28, 25, 28, 2, 5, 3, 16, 18, 25, 24, 26, 27, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 703, 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 8 }, { 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 '00000371E07BB800000000000000000000000000000162C480003C58 8000000000005801FE00001E00100800000C5CE19F0637F0FFCD9600A0032663640082802D3112 A009D9203874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000 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 "(3R)-5-(hydroxymethyl)-3-methyl-2-[6-(1,3,4,9-tetrahydropy rido[3,4-b]indol-2-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 "(3R)-5-(hydroxymethyl)-3-methyl-2-[6-(1,3,4,9-tetrahydropy rido[3,4-b]indol-2-yl)-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 "(3R)-5-(hydroxymethyl)-3-methyl-2-[6-(1,3,4,9-tetra hydropyrido[3,4-b]indol-2-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 "(3R)-5-(hydroxymethyl)-3-methyl-2-[6-(1,3,4,9-tetrahydropy rido[3,4-b]indol-2-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 "(3R)-5-(hydroxymethyl)-3-methyl-2-[6-(1,3,4,9-tetrahydropy rido[3,4-b]indol-2-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 "(3R)-3-methyl-5-methylol-2-[6-(1,3,4,9-tetrahydro-beta-car bolin-2-yl)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/C22H24N6O4/c1-22(31)18(30)16(9-29)32-21(22)28-11- 25-17-19(23-10-24-20(17)28)27-7-6-13-12-4-2-3-5-14(12)26-15(13)8-27/h2-5,10-11 ,16,18,21,26,29-31H,6-9H2,1H3/t16?,18?,21?,22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CWYKBZDWZMEGAS-POJJPYAWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 8, 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 "436.18590327" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(C(OC1N2C=NC3=C2N=CN=C3N4CCC5=C(C4)NC6=CC=CC=C56)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 "C[C@]1(C(C(OC1N2C=NC3=C2N=CN=C3N4CCC5=C(C4)NC6=CC=CC=C56)C 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 { 133, 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 "436.18590327" } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }