PC-Compound ::= { id { id cid 85875 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 14, 11, 15, 5, 24, 25, 5, 6, 16, 17, 9, 18, 7, 8, 12, 11, 19, 20, 21, 22, 11, 12, 13, 23, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 9, below 18, 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 }, conformers { { x { { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 62002, 10, -4 }, { 6001, 10, -3 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 } }, y { { 95, 10, -3 }, { -1905, 10, -3 }, { 2595, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { -1905, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { -2905, 10, -3 }, { -405, 10, -3 }, { -1405, 10, -3 }, { 16776, 10, -4 }, { 9873, 10, -4 }, { 202, 10, -2 }, { -95, 10, -3 }, { 5581, 10, -4 }, { 785, 10, -3 }, { 16319, 10, -4 }, { -1715, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { -2905, 10, -3 }, { -3525, 10, -3 }, { -2905, 10, -3 }, { 1319, 10, -4 }, { -715, 10, -3 }, { -9419, 10, -4 }, { -19419, 10, -4 }, { -1095, 10, -3 }, { -8681, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 6, 7, 8, 10, 10 }, aid2 { 18, 7, 8, 12, 11, 11, 12 } } } } } }, 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 { 187, 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 3 }, { 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 1 }, { 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 4 }, { 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 '00000371E0723000000000000000000000000000000000000000300000 000000000000010000001E00100000000C2CC19806320680400400800220420000020800202000 0088800608880C262284B11B80302024D01108A807F0D0F10E4100010000080000820002000010 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-(2,5-dimethoxy-4-methyl-phenyl)propan-2-amine" }, { 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 "1-(2,5-dimethoxy-4-methylphenyl)-2-propanamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2,5-dimethoxy-4-methyl-phenyl)propan-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-(2,5-dimethoxy-4-methyl-phenyl)-1-methyl-ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5 ,7,9H,6,13H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "NTJQREUGJKIARY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 22, 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 { 209141579, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C12H19NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 20928476, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=C(C=C1OC)CC(C)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=C(C=C1OC)CC(C)N)OC" }, { 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 { 445, 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 { 209141579, 10, -6 } } }, count { heavy-atom 15, 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 1, tautomers 1 } }