PC-Compound ::= { id { id cid 121847 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 50, 5, 14, 8, 45, 6, 7, 26, 17, 9, 10, 11, 8, 27, 28, 14, 29, 30, 37, 38, 34, 35, 36, 31, 32, 33, 13, 15, 18, 16, 19, 39, 40, 17, 20, 17, 21, 22, 42, 23, 41, 24, 44, 25, 43, 24, 47, 25, 46, 49, 48 }, order { 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, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 7, bottom 14, below 29, 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 }, conformers { { x { { 93834, 10, -4 }, { 39993, 10, -4 }, { 57314, 10, -4 }, { 57314, 10, -4 }, { 31333, 10, -4 }, { 57314, 10, -4 }, { 48654, 10, -4 }, { 48654, 10, -4 }, { 57314, 10, -4 }, { 67314, 10, -4 }, { 47314, 10, -4 }, { 36333, 10, -4 }, { 26333, 10, -4 }, { 39993, 10, -4 }, { 39423, 10, -4 }, { 23243, 10, -4 }, { 31333, 10, -4 }, { 43183, 10, -4 }, { 19483, 10, -4 }, { 49577, 10, -4 }, { 13089, 10, -4 }, { 53388, 10, -4 }, { 9278, 10, -4 }, { 56607, 10, -4 }, { 606, 10, -3 }, { 62683, 10, -4 }, { 46533, 10, -4 }, { 42548, 10, -4 }, { 48654, 10, -4 }, { 63514, 10, -4 }, { 47314, 10, -4 }, { 41114, 10, -4 }, { 47314, 10, -4 }, { 67314, 10, -4 }, { 73514, 10, -4 }, { 67314, 10, -4 }, { 57314, 10, -4 }, { 51114, 10, -4 }, { 37873, 10, -4 }, { 33888, 10, -4 }, { 21467, 10, -4 }, { 41199, 10, -4 }, { 11241, 10, -4 }, { 51425, 10, -4 }, { 62683, 10, -4 }, { 5148, 10, -4 }, { 57519, 10, -4 }, { 0, 10, 0 }, { 62666, 10, -4 }, { 103834, 10, -4 } }, y { { 47615, 10, -4 }, { 4411, 10, -3 }, { 5411, 10, -3 }, { 7411, 10, -3 }, { 3911, 10, -3 }, { 8411, 10, -3 }, { 6911, 10, -3 }, { 5911, 10, -3 }, { 9411, 10, -3 }, { 8411, 10, -3 }, { 8411, 10, -3 }, { 13721, 10, -4 }, { 13721, 10, -4 }, { 5411, 10, -3 }, { 23232, 10, -4 }, { 23232, 10, -4 }, { 2911, 10, -3 }, { 5874, 10, -4 }, { 5874, 10, -4 }, { 25554, 10, -4 }, { 25554, 10, -4 }, { 7961, 10, -4 }, { 7961, 10, -4 }, { 17868, 10, -4 }, { 17868, 10, -4 }, { 7101, 10, -3 }, { 74936, 10, -4 }, { 68033, 10, -4 }, { 5291, 10, -3 }, { 9411, 10, -3 }, { 9031, 10, -3 }, { 8411, 10, -3 }, { 7791, 10, -3 }, { 7791, 10, -3 }, { 8411, 10, -3 }, { 9031, 10, -3 }, { 10031, 10, -3 }, { 9411, 10, -3 }, { 59936, 10, -4 }, { 53033, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 31473, 10, -4 }, { 31473, 10, -4 }, { 5721, 10, -3 }, { 3338, 10, -4 }, { 3338, 10, -4 }, { 1918, 10, -3 }, { 1918, 10, -3 }, { 47615, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 12, 12, 13, 13, 15, 16, 18, 19, 20, 21, 22, 23 }, aid2 { 3, 15, 18, 16, 19, 20, 21, 22, 23, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 419, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B3000040000000000000000000000000180000000306000 000000000060014000001E00140800000C9CE19806320082D00200A00320620000020000200000 0888802800980B30A28011108420002290009988070080C00E8000000000100000000000000020 0001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-(tert-butylamino)-3-(fluoren-9-ylideneamino)oxy-propan-2-o l;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-(tert-butylamino)-3-(9-fluorenylideneamino)oxy-2-propanol; hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-(tert-butylamino)-3-(fluoren-9-ylideneamino)oxypropan-2-ol ;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-(tert-butylamino)-3-(fluoren-9-ylideneamino)oxy-propan-2-o l;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-(tert-butylamino)-3-(fluoren-9-ylideneamino)oxy-propan-2-o l;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H24N2O2.ClH/c1-20(2,3)21-12-14(23)13-24-22-19-17 -10-6-4-8-15(17)16-9-5-7-11-18(16)19;/h4-11,14,21,23H,12-13H2,1-3H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XGTCGZUATXJKQL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 360160456, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H25ClN2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3608777, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)NCC(CON=C1C2=CC=CC=C2C3=CC=CC=C31)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)NCC(CON=C1C2=CC=CC=C2C3=CC=CC=C31)O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 538, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 360160456, 10, -6 } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }