PC-Compounds ::= { { id { id cid 51371466 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 35, 15, 37, 17, 38, 5, 8, 22, 6, 7, 18, 9, 19, 10, 20, 21, 11, 12, 23, 13, 14, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 33, 16, 34, 17, 17, 36 }, order { 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 } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 6, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 19, 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, 38 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 65571, 10, -4 }, { 6621, 10, -3 }, { 6001, 10, -3 }, { 5381, 10, -3 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3403, 10, -3 }, { 5672, 10, -3 }, { 2, 10, 0 }, { 48059, 10, -4 } }, y { { 1155, 10, -3 }, { -2345, 10, -3 }, { -3345, 10, -3 }, { 2155, 10, -3 }, { 1155, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { 2655, 10, -3 }, { -345, 10, -3 }, { 1155, 10, -3 }, { 3655, 10, -3 }, { 2155, 10, -3 }, { -845, 10, -3 }, { -845, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { -2345, 10, -3 }, { 1465, 10, -3 }, { 1275, 10, -3 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 2465, 10, -3 }, { 2965, 10, -3 }, { 6181, 10, -4 }, { 1465, 10, -3 }, { 16919, 10, -4 }, { 3655, 10, -3 }, { 4275, 10, -3 }, { 3655, 10, -3 }, { 16181, 10, -4 }, { 1845, 10, -3 }, { 26919, 10, -4 }, { -535, 10, -3 }, { -535, 10, -3 }, { 1775, 10, -3 }, { -2155, 10, -3 }, { -2035, 10, -3 }, { -3655, 10, -3 } }, style { annotation { wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 9, 9, 13, 14, 15, 16 }, aid2 { 4, 1, 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 223, 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 4 }, { 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 5 }, { 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 '00000371E07230000000000000000000000000000000000000003000 00000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020 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-[(1S,2S)-1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-d iol" }, { 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,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2 -diol" }, { 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,2S)-1-hydroxy-2-(propan-2-ylamino)but yl]benzene-1,2-diol" }, { 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,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2 -diol" }, { 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,2S)-1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1, 2-diol" }, { 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,2S)-1-hydroxy-2-(isopropylamino)butyl]pyrocatechol" }, { 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/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(1 6)7-9/h5-8,10,13-17H,4H2,1-3H3/t10-,13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HUYWAWARQUIQLE-GWCFXTLKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "239.15214353" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H21NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "239.31" }, { 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" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[C@@H]([C@H](C1=CC(=C(C=C1)O)O)O)NC(C)C" }, { 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 "239.15214353" } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }