PC-Compounds ::= { { id { id cid 71721516 }, 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 }, element { cl, cl, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12 }, aid2 { 12, 12, 6, 7, 6, 8, 11, 9, 10, 8, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 11, below 13, 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, 20, 21, 22, 23, 24 }, conformers { { x { { 32925, 10, -4 }, { 15604, 10, -4 }, { 25032, 10, -4 }, { 30032, 10, -4 }, { 0, 10, 0 }, { 33122, 10, -4 }, { 16942, 10, -4 }, { 20032, 10, -4 }, { 39, 10, -1 }, { 42633, 10, -4 }, { 7431, 10, -4 }, { 24265, 10, -4 }, { 15972, 10, -4 }, { 2068, 10, -3 }, { 13968, 10, -4 }, { 33984, 10, -4 }, { 42644, 10, -4 }, { 44016, 10, -4 }, { 44549, 10, -4 }, { 4853, 10, -3 }, { 40717, 10, -4 }, { 6142, 10, -4 }, { 20279, 10, -4 }, { 2825, 10, -3 } }, y { { 9749, 10, -4 }, { 9749, 10, -4 }, { 36978, 10, -4 }, { 52366, 10, -4 }, { 46457, 10, -4 }, { 42856, 10, -4 }, { 42856, 10, -4 }, { 52366, 10, -4 }, { 34765, 10, -4 }, { 45946, 10, -4 }, { 39765, 10, -4 }, { 4749, 10, -4 }, { 36732, 10, -4 }, { 58532, 10, -4 }, { 53655, 10, -4 }, { 31121, 10, -4 }, { 2975, 10, -3 }, { 3841, 10, -3 }, { 40049, 10, -4 }, { 47862, 10, -4 }, { 51842, 10, -4 }, { 33701, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 } }, style { annotation { wedge-down }, aid1 { 7 }, aid2 { 11 } } } } } }, 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 { 122, 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 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 '00000371C06030000600000000000000000000000001200000000000 00000000000000000000001A02000000000814A080C20208000004000800081080020000000000 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 "dichloromethane;(4S)-2,2-dimethyl-1,3-dioxolane-4-carbalde hyde" }, { 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 "dichloromethane;(4S)-2,2-dimethyl-1,3-dioxolane-4-carboxal dehyde" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichloromethane;(4S)-2,2-dimethyl-1,3-dioxolane-4-c arbaldehyde" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichloromethane;(4S)-2,2-dimethyl-1,3-dioxolane-4-carbalde hyde" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(chloranyl)methane;(4S)-2,2-dimethyl-1,3-dioxolane-4-ca rbaldehyde" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichloromethane;(4S)-2,2-dimethyl-1,3-dioxolane-4-carbalde hyde" }, { 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.CH2Cl2/c1-6(2)8-4-5(3-7)9-6;2-1-3/h3,5H,4 H2,1-2H3;1H2/t5-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VSVSWVSWONDGKR-NUBCRITNSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "214.0163496" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H12Cl2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "215.07" }, { 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.C(Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(OC[C@H](O1)C=O)C.C(Cl)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 { 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 "214.0163496" } }, count { heavy-atom 12, 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 } } }