PC-Compound ::= { id { id cid 210332 }, 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, 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, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 24, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 19, 20, 9, 15, 41, 17, 18, 21, 15, 23, 16, 29, 50, 23, 24, 53, 22, 23, 22, 29, 10, 11, 30, 12, 33, 34, 13, 31, 32, 14, 37, 38, 14, 35, 36, 39, 40, 16, 22, 19, 44, 45, 20, 42, 43, 48, 49, 46, 47, 25, 26, 27, 28, 27, 51, 28, 52, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, coords { { type { twod, submitted }, 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 { { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 64103, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 5135, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 66029, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 76139, 10, -4 } }, y { { -55, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { 2, 10, 0 }, { 23047, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { 6953, 10, -4 }, { 4, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { 338, 10, -2 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 48923, 10, -4 }, { 55826, 10, -4 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 381, 10, -2 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -41077, 10, -4 }, { -34174, 10, -4 }, { -48923, 10, -4 }, { -55826, 10, -4 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { 2894, 10, -3 }, { -231, 10, -2 }, { -231, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 15, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 8, 15, 16, 21, 21, 24, 24, 25, 26 }, aid2 { 15, 23, 16, 29, 22, 23, 22, 29, 16, 22, 25, 26, 27, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 503, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BA0000000000000000000000000000001600000003C7881 00000000005801FC00001E00100000000828E1970635F0BFC99400A0012663640082802DB112A0 09D9A02874988A6822C0D9D1972408689002D8C827100000000000800000000000000100000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N6-cyclohexyl-N2-(4-morpholinophenyl)-7H-purine-2,6-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-7H-purine-2,6-dia mine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-di amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N6-cyclohexyl-N2-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diam ine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "cyclohexyl-[2-(4-morpholinoanilino)-7H-purin-6-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)2 6-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H 3,22,23,24,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "ZFLJHSQHILSNCM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 393227709, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H27N7O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 39348538, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 91, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 393227709, 10, -6 } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } }