PC-Compounds ::= { { id { id cid 160355 }, 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 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 47, 8, 10, 15, 9, 14, 31, 10, 14, 11, 15, 13, 14, 13, 20, 41, 16, 17, 27, 12, 18, 28, 11, 13, 19, 29, 30, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 21, 45, 46, 22, 23, 24, 48, 25, 49, 26, 50, 26, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 18, bottom 12, below 28, 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 }, conformers { { x { { 25369, 10, -4 }, { 86793, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 86793, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 899, 10, -2 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 92629, 10, -4 }, { 99685, 10, -4 }, { 83221, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 91826, 10, -4 }, { 4269, 10, -3 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 5135, 10, -3 }, { 98829, 10, -4 }, { 100963, 10, -4 }, { 105751, 10, -4 }, { 98406, 10, -4 }, { 87836, 10, -4 }, { 79081, 10, -4 }, { 78607, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 7404, 10, -3 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 2, 10, 0 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 } }, y { { 20002, 10, -4 }, { 2305, 10, -3 }, { 25002, 10, -4 }, { 25002, 10, -4 }, { 6955, 10, -4 }, { 10002, 10, -4 }, { -4998, 10, -4 }, { 32555, 10, -4 }, { 20002, 10, -4 }, { 20002, 10, -4 }, { 10002, 10, -4 }, { 10002, 10, -4 }, { 5002, 10, -4 }, { 20002, 10, -4 }, { 15002, 10, -4 }, { 34617, 10, -4 }, { 39998, 10, -4 }, { 25002, 10, -4 }, { 5002, 10, -4 }, { -9998, 10, -4 }, { -19998, 10, -4 }, { -24998, 10, -4 }, { -24998, 10, -4 }, { -34998, 10, -4 }, { -34998, 10, -4 }, { -39998, 10, -4 }, { 38448, 10, -4 }, { 26202, 10, -4 }, { 4176, 10, -4 }, { 11079, 10, -4 }, { 31202, 10, -4 }, { 15002, 10, -4 }, { 2855, 10, -3 }, { 35896, 10, -4 }, { 40684, 10, -4 }, { 44138, 10, -4 }, { 44612, 10, -4 }, { 35857, 10, -4 }, { 29752, 10, -4 }, { 29752, 10, -4 }, { -8098, 10, -4 }, { 10372, 10, -4 }, { 1902, 10, -4 }, { -367, 10, -4 }, { -4172, 10, -4 }, { -11074, 10, -4 }, { 23102, 10, -4 }, { -21898, 10, -4 }, { -21898, 10, -4 }, { -38098, 10, -4 }, { -38098, 10, -4 }, { -46198, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 6, 9, 10, 11, 21, 21, 22, 23, 24, 25 }, aid2 { 10, 15, 10, 14, 11, 15, 13, 14, 3, 11, 13, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 417, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07BA0000000000000000000000000000001600000003C40 0000000000005801FC00001E00100800000C28E19F0637F0BFCC1200A0032663640082802D3110 A009D8A02854988A7822C0D9519464086C9002D888271080000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]buta n-1-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-2-purinyl]a mino]-1-butanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]am ino]butan-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]but an-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-purin-2-yl] amino]butan-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]buta n-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6- 5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2, 20,22,23,24)/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BTIHMVBBUGXLCJ-OAHLLOKOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.21680947" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H26N6O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 879, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.21680947" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }