PC-Compounds ::= { { id { id cid 5484354 }, 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 { o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 12, 13, 12, 15, 9, 28, 10, 29, 11, 30, 14, 32, 14, 19, 10, 11, 23, 12, 24, 13, 25, 26, 14, 27, 16, 19, 31, 17, 18, 20, 33, 21, 34, 22, 35, 22, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 9, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 9, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 19, bottom 16, below 31, 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 { { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 23291, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 } }, y { { 155, 10, -3 }, { 155, 10, -3 }, { -2845, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { 1155, 10, -3 }, { -345, 10, -3 }, { 2155, 10, -3 }, { -1845, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { 155, 10, -3 }, { 1155, 10, -3 }, { 1655, 10, -3 }, { 2655, 10, -3 }, { 1155, 10, -3 }, { 1655, 10, -3 }, { 3155, 10, -3 }, { 1655, 10, -3 }, { 2655, 10, -3 }, { -2155, 10, -3 }, { -1965, 10, -3 }, { -1035, 10, -3 }, { 275, 10, -3 }, { 275, 10, -3 }, { -3155, 10, -3 }, { -1535, 10, -3 }, { -2465, 10, -3 }, { 845, 10, -3 }, { 1465, 10, -3 }, { 2965, 10, -3 }, { 535, 10, -3 }, { 3775, 10, -3 }, { 1345, 10, -3 }, { 2965, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 11, 12, 13, 15, 16, 16, 17, 18, 20, 21 }, aid2 { 3, 4, 5, 2, 14, 2, 17, 18, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 442, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07238000000000000000000000000000000000000003440 00000000000000010000001E00000800000C14B19803300880000600980620D208020200002000 0008880140088819B63680311CA2700025E0010FA80FCAECAC4E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihyd roxy-tetrahydropyran-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihyd roxy-2-oxanecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihyd roxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-tris(o xidanyl)oxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihyd roxy-tetrahydropyran-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H15NO7/c15-6-8(7-4-2-1-3-5-7)21-14-11(18)9(16) 10(17)12(22-14)13(19)20/h1-5,8-12,14,16-18H,(H,19,20)/t8-,9-,10-,11+,12-,14+/m 0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XLSLFPQAPYONPW-WHUHBCJBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -3, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "309.08485182" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H15NO7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "309.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)C(=O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2 )C(=O)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 14, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "309.08485182" } }, count { heavy-atom 22, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }