PC-Compounds ::= { { id { id cid 16746115 }, 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 }, element { cl, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 12, 50, 10, 17, 35, 15, 16, 20, 16, 17, 17, 19, 18, 20, 19, 23, 51, 10, 11, 30, 31, 12, 29, 13, 14, 32, 33, 34, 36, 37, 38, 39, 40, 41, 21, 22, 42, 18, 19, 43, 44, 45, 46, 47, 48, 49, 24, 25, 26, 52, 27, 53, 28, 28, 54, 55 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 12, bottom 9, below 29, 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, 54, 55 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 7587, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 85655, 10, -4 }, { 69192, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2866, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 69803, 10, -4 }, { 848, 10, -2 }, { 84377, 10, -4 }, { 91722, 10, -4 }, { 86934, 10, -4 }, { 64577, 10, -4 }, { 65051, 10, -4 }, { 73806, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 } }, y { { 45, 10, -1 }, { -4, 10, 0 }, { -15, 10, -1 }, { -13047, 10, -4 }, { -15, 10, -1 }, { 0, 10, 0 }, { 3047, 10, -4 }, { 15, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { -22553, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -24615, 10, -4 }, { -29996, 10, -4 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { -219, 10, -2 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { -462, 10, -2 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { -119, 10, -2 }, { -39631, 10, -4 }, { -481, 10, -2 }, { -50369, 10, -4 }, { -50369, 10, -4 }, { -481, 10, -2 }, { -39631, 10, -4 }, { -21274, 10, -4 }, { -5, 10, -1 }, { -30682, 10, -4 }, { -25893, 10, -4 }, { -18548, 10, -4 }, { -25855, 10, -4 }, { -3461, 10, -3 }, { -34136, 10, -4 }, { -431, 10, -2 }, { 181, 10, -2 }, { 331, 10, -2 }, { 88, 10, -2 }, { 169, 10, -2 }, { 331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 10, 16, 18, 23, 23, 24, 25, 26, 27 }, aid2 { 16, 20, 16, 17, 17, 19, 18, 20, 3, 18, 19, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 482, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BA0000400000000000000000000000001600000003C40 0000000000005801FC00001E02100800000D2AE1972637F0BFCC1200A0012663640082802D3117 A009D8A02876988A7862C1DBD19464086C9002D8C8279000000C00000000020000000000000004 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 "(2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino] -4-methyl-pentan-1-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-2-purinyl]amino ]-4-methyl-1-pentanol" }, { 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)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-y l]amino]-4-methylpentan-1-ol" }, { 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)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino ]-4-methylpentan-1-ol" }, { 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)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-yl-purin-2-y l]amino]-4-methyl-pentan-1-ol" }, { 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)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino] -4-methyl-pentan-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H27ClN6O/c1-12(2)8-16(10-28)24-20-25-18(23-15- 7-5-6-14(21)9-15)17-19(26-20)27(11-22-17)13(3)4/h5-7,9,11-13,16,28H,8,10H2,1-4 H3,(H2,23,24,25,26)/t16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BGZKIXYCRZWYDF-MRXNPFEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "402.1934872" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27ClN6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3) Cl" }, { 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 { 879, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.1934872" } }, count { heavy-atom 28, 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 } } }