PC-Compounds ::= { { id { id cid 3987759 }, 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 { pt, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16 }, aid2 { 3, 4, 6, 31, 11, 32, 13, 33, 7, 9, 21, 7, 8, 17, 18, 19, 10, 12, 14, 15, 20, 11, 22, 13, 16, 23, 16, 24, 25, 26, 27, 28, 29, 30 }, order { complex, complex, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 17, 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 }, conformers { { x { { 9592, 10, -3 }, { 54641, 10, -4 }, { 90084, 10, -4 }, { 90084, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 71962, 10, -4 }, { 49272, 10, -4 }, { 9201, 10, -3 }, { 9201, 10, -3 } }, y { { -458, 10, -3 }, { 1542, 10, -3 }, { 3468, 10, -4 }, { -12627, 10, -4 }, { 542, 10, -3 }, { 542, 10, -3 }, { 42, 10, -3 }, { 42, 10, -3 }, { 42, 10, -3 }, { 542, 10, -3 }, { 42, 10, -3 }, { -958, 10, -3 }, { -958, 10, -3 }, { 542, 10, -3 }, { -958, 10, -3 }, { -1458, 10, -3 }, { 852, 10, -3 }, { -4329, 10, -4 }, { -4329, 10, -4 }, { 662, 10, -3 }, { 1162, 10, -3 }, { 1162, 10, -3 }, { -1268, 10, -3 }, { 1079, 10, -3 }, { 852, 10, -3 }, { 51, 10, -4 }, { -958, 10, -3 }, { -1578, 10, -3 }, { -958, 10, -3 }, { -2078, 10, -3 }, { 1852, 10, -3 }, { 9361, 10, -4 }, { -1852, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 8, 10, 11, 12, 13 }, aid2 { 2, 10, 12, 11, 13, 16, 16 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 192, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07230000000000000000004000000000001200000003000 00000000000048010000001E00100800000C3CE19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;plat inum" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;pl atinum" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;pl atinum" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;pl atinum" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;p latinum" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;platinum" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H17NO3.Pt/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5 -8;/h3-5,7,11-15H,6H2,1-2H3;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WMXLFPHYDJRVJY-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 "406.085638" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H17NO3Pt" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.08.13" }, value sval "406.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.[Pt]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.[Pt]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "406.085638" } }, count { heavy-atom 16, 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 } } }