PC-Compounds ::= { { id { id cid 70628720 }, 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, 39, 40, 41, 42 }, element { ca, cl, o, o, o, c, c, c, c, 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, h, h, h, h }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 18, 6, 10, 13, 21, 21, 7, 8, 24, 9, 25, 26, 11, 12, 27, 28, 29, 13, 16, 14, 30, 15, 31, 18, 17, 32, 17, 33, 19, 34, 35, 20, 20, 36, 37, 22, 23, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 24, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 3751, 10, -3 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 3135, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 43301, 10, -4 }, { 0, 10, 0 }, { 57331, 10, -4 }, { 7136, 10, -3 }, { 63871, 10, -4 }, { 59885, 10, -4 }, { 77751, 10, -4 }, { 80021, 10, -4 }, { 71551, 10, -4 } }, y { { 0, 10, 0 }, { 512, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 362, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 312, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 762, 10, -2 }, { 812, 10, -2 }, { 524, 10, -2 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 36569, 10, -4 }, { 281, 10, -2 }, { 25831, 10, -4 }, { 4, 10, 0 }, { 643, 10, -2 }, { 481, 10, -2 }, { 724, 10, -2 }, { 331, 10, -2 }, { 643, 10, -2 }, { 25, 10, -1 }, { 331, 10, -2 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 75831, 10, -4 }, { 843, 10, -2 }, { 86569, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 8, 10, 10, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 7, 11, 12, 13, 16, 14, 15, 18, 17, 17, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 341, 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 3 }, { 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 0 }, { 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 7 }, { 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 '00000371E07830000400080000000000000000000000000000003060 00000000000000014000001A02000000000C16A09822320E80000400880220D208000208002025 40088801068B880D262385331A823A22A4C0110AA80780C0A00E00000001000048000000000200 009000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H19ClO3.Ca/c1-3-15(13-9-6-5-7-10-13)21-16-12-8 -11-14(19)18(16)22-17(20)4-2;/h5-12,15H,3-4H2,1-2H3;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OXCJFASTRMJKRU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.0648630" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H19CaClO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC=CC=C1)OC2=C(C(=CC=C2)Cl)OC(=O)CC.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC=CC=C1)OC2=C(C(=CC=C2)Cl)OC(=O)CC.[Ca]" }, { 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 { 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 "358.0648630" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }