PC-Compounds ::= { { id { id cid 191688 }, 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 }, element { cl, cl, 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, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 66, 67, 11, 48, 20, 52, 22, 55, 23, 60, 28, 65, 10, 13, 36, 24, 31, 58, 11, 12, 32, 14, 33, 15, 34, 35, 16, 17, 37, 18, 19, 38, 39, 40, 41, 42, 43, 44, 45, 46, 20, 47, 21, 49, 22, 22, 50, 24, 25, 51, 53, 54, 26, 27, 28, 56, 29, 57, 30, 30, 59, 61, 62, 63, 64 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 23, above 6, top 24, bottom 25, below 51, 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, 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 }, conformers { { x { { 89045, 10, -4 }, { 89045, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 3135, 10, -3 }, { 100021, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 9136, 10, -3 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 9136, 10, -3 }, { 108681, 10, -4 }, { 25981, 10, -4 }, { 28059, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 4621, 10, -3 }, { 4001, 10, -3 }, { 3381, 10, -3 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 866, 10, -3 }, { 1403, 10, -3 }, { 3672, 10, -3 }, { 3672, 10, -3 }, { 85991, 10, -4 }, { 0, 10, 0 }, { 102141, 10, -4 }, { 106127, 10, -4 }, { 28059, 10, -4 }, { 77331, 10, -4 }, { 10539, 10, -3 }, { 94651, 10, -4 }, { 10539, 10, -3 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 111781, 10, -4 }, { 11405, 10, -3 }, { 105581, 10, -4 }, { 7404, 10, -3 }, { 99045, 10, -4 }, { 99045, 10, -4 } }, y { { 0, 10, 0 }, { 25, 10, -1 }, { 64235, 10, -4 }, { 29235, 10, -4 }, { 19235, 10, -4 }, { 912, 10, -2 }, { 562, 10, -2 }, { 74235, 10, -4 }, { 1012, 10, -2 }, { 64235, 10, -4 }, { 59235, 10, -4 }, { 59235, 10, -4 }, { 79235, 10, -4 }, { 49235, 10, -4 }, { 64235, 10, -4 }, { 89235, 10, -4 }, { 74235, 10, -4 }, { 44235, 10, -4 }, { 44235, 10, -4 }, { 34235, 10, -4 }, { 34235, 10, -4 }, { 29235, 10, -4 }, { 862, 10, -2 }, { 912, 10, -2 }, { 762, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 562, 10, -2 }, { 1062, 10, -2 }, { 67335, 10, -4 }, { 56135, 10, -4 }, { 54485, 10, -4 }, { 54485, 10, -4 }, { 77335, 10, -4 }, { 73035, 10, -4 }, { 58865, 10, -4 }, { 67335, 10, -4 }, { 69604, 10, -4 }, { 89235, 10, -4 }, { 95435, 10, -4 }, { 89235, 10, -4 }, { 68865, 10, -4 }, { 71135, 10, -4 }, { 79604, 10, -4 }, { 47335, 10, -4 }, { 70435, 10, -4 }, { 47335, 10, -4 }, { 31135, 10, -4 }, { 831, 10, -2 }, { 32335, 10, -4 }, { 85374, 10, -4 }, { 92277, 10, -4 }, { 16135, 10, -4 }, { 743, 10, -2 }, { 743, 10, -2 }, { 1043, 10, -2 }, { 581, 10, -2 }, { 974, 10, -2 }, { 5, 10, 0 }, { 100831, 10, -4 }, { 1093, 10, -2 }, { 111569, 10, -4 }, { 5, 10, 0 }, { 0, 10, 0 }, { 25, 10, -1 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 14, 18, 19, 20, 21, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 12, 3, 18, 19, 20, 21, 22, 22, 6, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 352, 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 7 }, { 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 9 }, { 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 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-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol;3-[( 1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride" }, { 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 "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1-hydroxy -2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1- hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1-hydroxy -2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]phenol;4-[1-oxida nyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride" }, { 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)butyl]pyrocatechol;3-[(1R)- 1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride" }, { 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.C9H13NO2.2ClH/c1-4-10(14-8(2)3)13(17)9- 5-6-11(15)12(16)7-9;1-10-6-9(12)7-3-2-4-8(11)5-7;;/h5-8,10,13-17H,4H2,1-3H3;2- 5,9-12H,6H2,1H3;2*1H/t;9-;;/m.0../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QZFAGHFGBLEISM-DBQHITQZSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.2001276" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H36Cl2N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CNCC(C1=CC(=CC=C1)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 "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CNC[C@@H](C1=CC(=CC=C1)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 { 125, 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 "478.2001276" } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }