PC-Compounds ::= { { id { id cid 54716343 }, 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 }, element { cl, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17 }, aid2 { 16, 11, 12, 9, 25, 10, 26, 13, 29, 14, 18, 30, 11, 14, 15, 10, 11, 19, 12, 20, 21, 13, 22, 23, 24, 16, 17, 27, 18, 18, 28 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 8, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 13, below 22, 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 }, conformers { { x { { 59529, 10, -4 }, { 50298, 10, -4 }, { 24608, 10, -4 }, { 3133, 10, -3 }, { 63031, 10, -4 }, { 59529, 10, -4 }, { 42208, 10, -4 }, { 42208, 10, -4 }, { 34118, 10, -4 }, { 37208, 10, -4 }, { 42208, 10, -4 }, { 47208, 10, -4 }, { 53086, 10, -4 }, { 50868, 10, -4 }, { 33548, 10, -4 }, { 50868, 10, -4 }, { 33548, 10, -4 }, { 42208, 10, -4 }, { 29734, 10, -4 }, { 31085, 10, -4 }, { 36684, 10, -4 }, { 53332, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 2, 10, 0 }, { 33852, 10, -4 }, { 28179, 10, -4 }, { 28179, 10, -4 }, { 66676, 10, -4 }, { 36839, 10, -4 } }, y { { 23021, 10, -4 }, { -12857, 10, -4 }, { -9766, 10, -4 }, { -30457, 10, -4 }, { -29412, 10, -4 }, { 3021, 10, -4 }, { 33021, 10, -4 }, { 3021, 10, -4 }, { -12857, 10, -4 }, { -22367, 10, -4 }, { -6979, 10, -4 }, { -22367, 10, -4 }, { -30457, 10, -4 }, { 8021, 10, -4 }, { 8021, 10, -4 }, { 18021, 10, -4 }, { 18021, 10, -4 }, { 23021, 10, -4 }, { -17241, 10, -4 }, { -21397, 10, -4 }, { -4164, 10, -4 }, { -21397, 10, -4 }, { -33175, 10, -4 }, { -36417, 10, -4 }, { -13915, 10, -4 }, { -36121, 10, -4 }, { 4921, 10, -4 }, { 21121, 10, -4 }, { -34428, 10, -4 }, { 36121, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 12, 14, 15, 16, 17 }, aid2 { 14, 15, 3, 4, 8, 13, 16, 17, 18, 18 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 423, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371C07238000400000000000000000000000001200000002000 00000000000000000000001E02000800000816E180060000030006008800215650008000000022 000808000800404B14020080004E4000070600939100F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran -2-yl]-4-hydroxy-pyridin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4- hydroxy-2-pyridinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4- hydroxypyridin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4- hydroxypyridin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloranyl-1-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2 -yl]-4-oxidanyl-pyridin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-chloro-1-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl) -4-hydroxy-2-pyridone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H12ClNO6/c11-6-4(14)1-2-12(9(6)17)10-8(16)7(15 )5(3-13)18-10/h1-2,5,7-8,10,13-16H,3H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GLWRZDVTMJHWEG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -9, 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 "277.0353148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H12ClNO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "277.66" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)C(=C1O)Cl)C2C(C(C(O2)CO)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)C(=C1O)Cl)C2C(C(C(O2)CO)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 "2021.05.07" }, value fval { 111, 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 "277.0353148" } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }