PC-Compounds ::= { { id { id cid 67892406 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { cl, cl, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30 }, aid2 { 67, 68, 13, 59, 14, 60, 27, 63, 28, 64, 31, 65, 32, 66, 11, 15, 41, 12, 16, 42, 13, 33, 34, 14, 35, 36, 17, 37, 18, 38, 19, 20, 39, 21, 22, 40, 23, 25, 24, 26, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 27, 55, 28, 56, 29, 57, 30, 58, 31, 32, 31, 61, 32, 62 }, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 11, bottom 17, below 37, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 18, below 38, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 9606, 10, -3 }, { 9606, 10, -3 }, { 8807, 10, -3 }, { 1403, 10, -3 }, { 79409, 10, -4 }, { 5369, 10, -4 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 10539, 10, -3 }, { 3135, 10, -3 }, { 10539, 10, -3 }, { 3135, 10, -3 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 11405, 10, -3 }, { 4001, 10, -3 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 11405, 10, -3 }, { 122711, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 8807, 10, -3 }, { 1403, 10, -3 }, { 10539, 10, -3 }, { 3135, 10, -3 }, { 8807, 10, -3 }, { 1403, 10, -3 }, { 10539, 10, -3 }, { 3135, 10, -3 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 107511, 10, -4 }, { 111496, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 108681, 10, -4 }, { 4001, 10, -3 }, { 100021, 10, -4 }, { 25981, 10, -4 }, { 12025, 10, -3 }, { 11405, 10, -3 }, { 10785, 10, -3 }, { 119611, 10, -4 }, { 12808, 10, -3 }, { 125811, 10, -4 }, { 4621, 10, -3 }, { 4001, 10, -3 }, { 3381, 10, -3 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 827, 10, -2 }, { 866, 10, -3 }, { 110759, 10, -4 }, { 3672, 10, -3 }, { 8807, 10, -3 }, { 1403, 10, -3 }, { 110759, 10, -4 }, { 3672, 10, -3 }, { 7404, 10, -3 }, { 0, 10, 0 }, { 102099, 10, -4 }, { 28059, 10, -4 }, { 10606, 10, -3 }, { 10606, 10, -3 } }, y { { 0, 10, 0 }, { 25, 10, -1 }, { 981, 10, -2 }, { 731, 10, -2 }, { 631, 10, -2 }, { 381, 10, -2 }, { 531, 10, -2 }, { 281, 10, -2 }, { 1081, 10, -2 }, { 831, 10, -2 }, { 981, 10, -2 }, { 731, 10, -2 }, { 931, 10, -2 }, { 681, 10, -2 }, { 1131, 10, -2 }, { 881, 10, -2 }, { 831, 10, -2 }, { 581, 10, -2 }, { 1231, 10, -2 }, { 1081, 10, -2 }, { 981, 10, -2 }, { 831, 10, -2 }, { 781, 10, -2 }, { 531, 10, -2 }, { 781, 10, -2 }, { 531, 10, -2 }, { 681, 10, -2 }, { 431, 10, -2 }, { 681, 10, -2 }, { 431, 10, -2 }, { 631, 10, -2 }, { 381, 10, -2 }, { 92274, 10, -4 }, { 99177, 10, -4 }, { 67274, 10, -4 }, { 74177, 10, -4 }, { 993, 10, -2 }, { 743, 10, -2 }, { 1162, 10, -2 }, { 819, 10, -2 }, { 1112, 10, -2 }, { 862, 10, -2 }, { 1231, 10, -2 }, { 1293, 10, -2 }, { 1231, 10, -2 }, { 102731, 10, -4 }, { 105, 10, -1 }, { 113469, 10, -4 }, { 981, 10, -2 }, { 1043, 10, -2 }, { 981, 10, -2 }, { 77731, 10, -4 }, { 8, 10, 0 }, { 88469, 10, -4 }, { 812, 10, -2 }, { 562, 10, -2 }, { 812, 10, -2 }, { 562, 10, -2 }, { 1043, 10, -2 }, { 793, 10, -2 }, { 65, 10, -1 }, { 4, 10, 0 }, { 662, 10, -2 }, { 412, 10, -2 }, { 5, 10, 0 }, { 25, 10, -1 }, { 0, 10, 0 }, { 25, 10, -1 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 17, 17, 18, 18, 23, 24, 25, 26, 27, 28, 29, 30 }, aid2 { 3, 4, 23, 25, 24, 26, 27, 28, 29, 30, 31, 32, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 187, 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 8 }, { 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 10 }, { 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 8 }, { 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 '00000371F07B38000600000000000000000000000000000000003060 00000000000000014000001E00100800000C3CE19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000 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-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;dihy drochloride" }, { 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-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;di hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;di 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-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;di hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;d ihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;dihydroc hloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C11H17NO3.2ClH/c2*1-7(2)12-6-11(15)8-3-4-9(13)10 (14)5-8;;/h2*3-5,7,11-15H,6H2,1-2H3;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LFNBHLIYUFVHKL-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 "494.1950423" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H36Cl2N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O. Cl.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)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O. Cl.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 { 145, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "494.1950423" } }, count { heavy-atom 32, 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 4, tautomers -1 } } }