PC-Compounds ::= { { id { id cid 656783 }, 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 { cl, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 34, 6, 30, 14, 32, 16, 33, 7, 8, 21, 7, 9, 17, 18, 19, 10, 11, 20, 12, 13, 22, 23, 24, 25, 26, 27, 14, 28, 15, 29, 16, 16, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 9, below 17, 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, 34 }, conformers { { x { { 7404, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1732, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { 4621, 10, -3 }, { 4001, 10, -3 }, { 3381, 10, -3 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 1403, 10, -3 }, { 3672, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 8404, 10, -3 } }, y { { 3715, 10, -3 }, { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 581, 10, -2 }, { 431, 10, -2 }, { 481, 10, -2 }, { 631, 10, -2 }, { 331, 10, -2 }, { 731, 10, -2 }, { 581, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 4, 10, 0 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 569, 10, -2 }, { 612, 10, -2 }, { 731, 10, -2 }, { 793, 10, -2 }, { 731, 10, -2 }, { 52731, 10, -4 }, { 55, 10, -1 }, { 63469, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 543, 10, -2 }, { 15, 10, -1 }, { 162, 10, -2 }, { 0, 10, 0 }, { 3715, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 9, 9, 12, 13, 14, 15 }, aid2 { 2, 12, 13, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 187, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07230000400000000000000000000000000000000003000 00000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol ;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-di ol;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene -1,2-diol;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-di ol;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-d iol;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;hyd rochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14) 5-8;/h3-5,7,11-15H,6H2,1-2H3;1H/t11-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IROWCYIEJAOFOW-MERQFXBCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "247.0975211" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H18ClNO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "247.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)NC[C@@H](C1=CC(=C(C=C1)O)O)O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 727, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "247.0975211" } }, 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 } } }