PC-Compounds ::= { { id { id cid 68557090 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16 }, aid2 { 37, 7, 33, 15, 35, 17, 36, 6, 8, 25, 7, 19, 20, 10, 18, 9, 21, 22, 11, 23, 24, 12, 13, 14, 26, 27, 15, 28, 16, 29, 30, 31, 32, 17, 17, 34 }, order { 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 2, top 10, bottom 6, below 18, parity counterclockwise, 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 }, conformers { { x { { 74871, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1732, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 25981, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 54871, 10, -4 }, { 48671, 10, -4 }, { 42471, 10, -4 }, { 1403, 10, -3 }, { 3672, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 84871, 10, -4 } }, y { { 4465, 10, -3 }, { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 581, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 631, 10, -2 }, { 731, 10, -2 }, { 331, 10, -2 }, { 781, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 881, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 4, 10, 0 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 57274, 10, -4 }, { 64177, 10, -4 }, { 78926, 10, -4 }, { 72023, 10, -4 }, { 612, 10, -2 }, { 72274, 10, -4 }, { 79177, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 881, 10, -2 }, { 943, 10, -2 }, { 881, 10, -2 }, { 543, 10, -2 }, { 15, 10, -1 }, { 162, 10, -2 }, { 0, 10, 0 }, { 4465, 10, -3 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 10, 12, 13, 15, 16 }, aid2 { 2, 12, 13, 15, 16, 17, 17 } } } } } }, 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 { 189, 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 6 }, { 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 00000000000000010000001E00100800000C14E19806320682C002008002204200000200002020 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-[(1S)-2-(butylamino)-1-hydroxy-ethyl]benzene-1,2-diol;hy 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-[(1S)-2-(butylamino)-1-hydroxyethyl]benzene-1,2-diol;hyd rochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(1S)-2-(butylamino)-1-hydroxyethyl]benzene-1,2-d iol;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-[(1S)-2-(butylamino)-1-hydroxyethyl]benzene-1,2-diol;hyd rochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(1S)-2-(butylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;h ydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(1S)-2-(butylamino)-1-hydroxy-ethyl]pyrocatechol;hydroc 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/C12H19NO3.ClH/c1-2-3-6-13-8-12(16)9-4-5-10(14)11( 15)7-9;/h4-5,7,12-16H,2-3,6,8H2,1H3;1H/t12-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FHQVWFYTHMQPKA-UTONKHPSSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "261.1131712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H20ClNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "261.74" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNCC(C1=CC(=C(C=C1)O)O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC[C@H](C1=CC(=C(C=C1)O)O)O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", 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 "261.1131712" } }, count { heavy-atom 17, 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 } } }