PC-Compounds ::= { { id { id cid 60196332 }, 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 }, element { br, cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 14, 33, 9, 15, 12, 16, 7, 24, 25, 7, 8, 17, 18, 10, 19, 9, 11, 13, 20, 21, 22, 12, 23, 14, 14, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 10, below 19, parity clockwise, 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 }, conformers { { x { { 3135, 10, -3 }, { 2635, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 4538, 10, -3 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 4538, 10, -3 }, { 4538, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 60431, 10, -4 }, { 627, 10, -2 }, { 54231, 10, -4 }, { 3635, 10, -3 } }, y { { 0, 10, 0 }, { 781, 10, -2 }, { 3, 10, 0 }, { 1, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { 45, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 481, 10, -2 }, { 34631, 10, -4 }, { 369, 10, -2 }, { 45369, 10, -4 }, { 281, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 119, 10, -2 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 781, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 11, 12, 13 }, aid2 { 5, 9, 11, 13, 12, 14, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 191, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07230000410000000000000000000000000000000003000 00000000000000010000001E0050000001AC2CC198063206804004008002204200000208002020 040088800608A80C262284B11B80302024D01108AA17F0D0B10E03000100800804000600020100 100800000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-1-(4-bromo-2,5-dimethoxy-phenyl)propan-2-amine;hydroc hloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-1-(4-bromo-2,5-dimethoxyphenyl)-2-propanamine;hydroch loride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine; hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydroch loride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-1-(4-bromanyl-2,5-dimethoxy-phenyl)propan-2-amine;hyd rochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(1R)-2-(4-bromo-2,5-dimethoxy-phenyl)-1-methyl-ethyl]amin e;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H16BrNO2.ClH/c1-7(13)4-8-5-11(15-3)9(12)6-10(8 )14-2;/h5-7H,4,13H2,1-3H3;1H/t7-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SPBBKPOIDQIWDZ-OGFXRTJISA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "309.01312" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H17BrClNO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.61" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1=CC(=C(C=C1OC)Br)OC)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@H](CC1=CC(=C(C=C1OC)Br)OC)N.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 445, 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 "309.01312" } }, count { heavy-atom 16, 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 2, tautomers -1 } } }