PC-Compounds ::= { { id { id cid 70552464 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 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, 17, 17 }, aid2 { 40, 8, 36, 16, 38, 18, 39, 6, 7, 20, 9, 10, 11, 8, 12, 19, 13, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 14, 15, 16, 34, 17, 35, 18, 18, 37 }, order { 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 } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 13, below 21, 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 }, conformers { { x { { 7404, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 3501, 10, -3 }, { 4501, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 4038, 10, -3 }, { 3191, 10, -3 }, { 29641, 10, -4 }, { 39641, 10, -4 }, { 4811, 10, -3 }, { 5038, 10, -3 }, { 3691, 10, -3 }, { 4538, 10, -3 }, { 4311, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 1403, 10, -3 }, { 3672, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 8404, 10, -3 } }, y { { 36065, 10, -4 }, { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 581, 10, -2 }, { 631, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 681, 10, -2 }, { 7176, 10, -3 }, { 5444, 10, -3 }, { 431, 10, -2 }, { 331, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 4, 10, 0 }, { 62731, 10, -4 }, { 712, 10, -2 }, { 73469, 10, -4 }, { 7486, 10, -3 }, { 7713, 10, -3 }, { 6866, 10, -3 }, { 5134, 10, -3 }, { 4907, 10, -3 }, { 5754, 10, -3 }, { 37731, 10, -4 }, { 4, 10, 0 }, { 48469, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 543, 10, -2 }, { 15, 10, -1 }, { 162, 10, -2 }, { 0, 10, 0 }, { 36065, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 13, 13, 14, 15, 16, 17 }, aid2 { 12, 2, 14, 15, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 239, 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 4 }, { 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 5 }, { 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 '00000371E07230000400000000000000000000000000000000003000 00000000000000010000001E00100800000CBCE19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(tert-butylamino)-1-hydroxy-propyl]benzene-1,2-diol;h ydrochloride" }, { 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 "4-[2-(tert-butylamino)-1-hydroxypropyl]benzene-1,2-diol;hy drochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(tert-butylamino)-1-hydroxypropyl]benzene-1,2- diol;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(tert-butylamino)-1-hydroxypropyl]benzene-1,2-diol;hy drochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(tert-butylamino)-1-oxidanyl-propyl]benzene-1,2-diol; hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(tert-butylamino)-1-hydroxy-propyl]pyrocatechol;hydro chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H21NO3.ClH/c1-8(14-13(2,3)4)12(17)9-5-6-10(15) 11(16)7-9;/h5-8,12,14-17H,1-4H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VIFHGYFTDLABFP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.1288213" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H22ClNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.77" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(C1=CC(=C(C=C1)O)O)O)NC(C)(C)C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(C1=CC(=C(C=C1)O)O)O)NC(C)(C)C.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 { 727, 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 "275.1288213" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }