PC-Compound ::= { id { id cid 387042 }, 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, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 6, 16, 16, 25, 55, 27, 56, 22, 23, 49, 10, 11, 12, 11, 13, 15, 31, 10, 14, 15, 32, 12, 13, 14, 30, 37, 38, 35, 36, 33, 34, 39, 40, 41, 42, 43, 44, 17, 18, 19, 20, 45, 21, 46, 22, 47, 22, 48, 24, 50, 51, 25, 26, 28, 27, 52, 29, 29, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, 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 { { 3673, 10, -3 }, { 5405, 10, -3 }, { 71371, 10, -4 }, { 3673, 10, -3 }, { 4539, 10, -3 }, { 3673, 10, -3 }, { 29819, 10, -4 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 2, 10, 0 }, { 3673, 10, -3 }, { 38876, 10, -4 }, { 4539, 10, -3 }, { 4539, 10, -3 }, { 5405, 10, -3 }, { 3673, 10, -3 }, { 5405, 10, -3 }, { 3673, 10, -3 }, { 4539, 10, -3 }, { 5405, 10, -3 }, { 5405, 10, -3 }, { 6271, 10, -3 }, { 4539, 10, -3 }, { 4539, 10, -3 }, { 6271, 10, -3 }, { 5405, 10, -3 }, { 28912, 10, -4 }, { 28478, 10, -4 }, { 51016, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 5942, 10, -3 }, { 3136, 10, -3 }, { 5942, 10, -3 }, { 3136, 10, -3 }, { 40021, 10, -4 }, { 56171, 10, -4 }, { 60156, 10, -4 }, { 40021, 10, -4 }, { 6808, 10, -3 }, { 5405, 10, -3 }, { 7674, 10, -3 }, { 3673, 10, -3 } }, y { { -26299, 10, -4 }, { -26299, 10, -4 }, { 33701, 10, -4 }, { 53701, 10, -4 }, { 18701, 10, -4 }, { -36299, 10, -4 }, { -55133, 10, -4 }, { -50782, 10, -4 }, { -50782, 10, -4 }, { -41127, 10, -4 }, { -4468, 10, -3 }, { -41127, 10, -4 }, { -5561, 10, -3 }, { -5381, 10, -3 }, { -59901, 10, -4 }, { -21299, 10, -4 }, { -11299, 10, -4 }, { -6299, 10, -4 }, { -6299, 10, -4 }, { 3701, 10, -4 }, { 3701, 10, -4 }, { 8701, 10, -4 }, { 23701, 10, -4 }, { 33701, 10, -4 }, { 38701, 10, -4 }, { 38701, 10, -4 }, { 48701, 10, -4 }, { 48701, 10, -4 }, { 53701, 10, -4 }, { -56958, 10, -4 }, { -61186, 10, -4 }, { -52609, 10, -4 }, { -35301, 10, -4 }, { -42203, 10, -4 }, { -3952, 10, -3 }, { -46475, 10, -4 }, { -42203, 10, -4 }, { -35301, 10, -4 }, { -51701, 10, -4 }, { -61501, 10, -4 }, { -58785, 10, -4 }, { -58785, 10, -4 }, { -65274, 10, -4 }, { -63197, 10, -4 }, { -9399, 10, -4 }, { -9399, 10, -4 }, { 6801, 10, -4 }, { 6801, 10, -4 }, { 21801, 10, -4 }, { 17875, 10, -4 }, { 24778, 10, -4 }, { 35601, 10, -4 }, { 51801, 10, -4 }, { 59901, 10, -4 }, { 36801, 10, -4 }, { 59901, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 19, 20, 21, 24, 24, 25, 26, 27, 28 }, aid2 { 18, 19, 20, 21, 22, 22, 25, 26, 28, 27, 29, 29 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 558, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A38000000000000000000000000000000000000003060C1 830000000000014000001E00100800000D4CC1980430CE82C00600880224D24800820000252200 0888810E6CC8082632C2B59B86710866D011C8F987F8D9F39E0900010000080000120006000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-adamantyl 4-[(2,5-dihydroxyphenyl)methylamino]benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(2,5-dihydroxyphenyl)methylamino]benzoic acid 1-adamantyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-adamantyl 4-[(2,5-dihydroxyphenyl)methylamino]benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-adamantyl 4-[[2,5-bis(oxidanyl)phenyl]methylamino]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(2,5-dihydroxybenzyl)amino]benzoic acid 1-adamantyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C24H27NO4/c26-21-5-6-22(27)19(10-21)14-25-20-3-1-18 (2-4-20)23(28)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h1-6,10,15-17,25-27H,7-9, 11-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YJZSUCFGHXQWDM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 393194008, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C24H27NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39347548, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=C(C=C4)NCC5=C(C=CC(=C5)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=C(C=C4)NCC5=C(C=CC(=C5)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 788, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 393194008, 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 21 } }