PC-Compounds ::= { { id { id cid 10351730 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 6, value 13 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9 }, aid2 { 4, 5, 4, 6, 9, 7, 8, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 9, below 10, 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 }, conformers { { x { { 42044, 10, -4 }, { 37044, 10, -4 }, { 30233, 10, -4 }, { 45134, 10, -4 }, { 32044, 10, -4 }, { 28954, 10, -4 }, { 54645, 10, -4 }, { 51012, 10, -4 }, { 26166, 10, -4 }, { 34859, 10, -4 }, { 23057, 10, -4 }, { 25309, 10, -4 }, { 5656, 10, -3 }, { 60541, 10, -4 }, { 52729, 10, -4 }, { 45996, 10, -4 }, { 54656, 10, -4 }, { 56028, 10, -4 }, { 2, 10, 0 } }, y { { 188, 10, -4 }, { -15201, 10, -4 }, { 17413, 10, -4 }, { -9323, 10, -4 }, { 188, 10, -4 }, { -9323, 10, -4 }, { -6233, 10, -4 }, { -17413, 10, -4 }, { 8278, 10, -4 }, { 5712, 10, -4 }, { -7407, 10, -4 }, { -14339, 10, -4 }, { -12129, 10, -4 }, { -4317, 10, -4 }, { -336, 10, -4 }, { -21057, 10, -4 }, { -22429, 10, -4 }, { -13769, 10, -4 }, { 763, 10, -3 } }, style { annotation { wedge-up }, aid1 { 5 }, aid2 { 9 } } } } } }, 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 { 12, 10, 1 } }, { 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 3 }, { 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 0 }, { 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 1 }, { 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 '00000371C06030000000000000000000000000000001200000000000 00000000000000000000001A00000000000814A080020208000004000800081080020000000000 000000014000001100040000042200000020000600000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carbaldehyde" }, { 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 "(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carboxaldehyde" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4- carbaldehyde" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carbaldehyde" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carbaldehyde" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carbaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/ m1/s1/i4+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YSGPYVWACGYQDJ-KAKBQJPZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "131.06634901" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H10O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "131.13" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(OCC(O1)C=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(O[13CH2][C@H](O1)C=O)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 { 355, 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 "131.06634901" } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers -1 } } }