PC-Compounds ::= { { id { id cid 68869142 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { ca, cl, o, o, o, o, o, o, o, o, n, n, c, c, c, c, 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, h, h, h, h }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 24, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 33, 33, 34 }, aid2 { 28, 16, 43, 18, 44, 20, 21, 51, 24, 52, 23, 31, 57, 32, 17, 29, 30, 32, 55, 56, 15, 16, 17, 35, 15, 18, 19, 36, 37, 38, 20, 21, 23, 39, 22, 27, 20, 24, 25, 26, 28, 25, 26, 32, 31, 40, 41, 42, 33, 45, 46, 47, 48, 49, 50, 34, 34, 53, 54 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 15, top 17, bottom 16, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 15, top 19, bottom 18, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 11, top 13, bottom 23, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 14, bottom 22, below 27, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 47494, 10, -4 }, { 85194, 10, -4 }, { 40678, 10, -4 }, { 71837, 10, -4 }, { 49338, 10, -4 }, { 28427, 10, -4 }, { 66822, 10, -4 }, { 14037, 10, -4 }, { 85194, 10, -4 }, { 14075, 10, -4 }, { 31854, 10, -4 }, { 5357, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 31738, 10, -4 }, { 66938, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 31738, 10, -4 }, { 75998, 10, -4 }, { 22678, 10, -4 }, { 66938, 10, -4 }, { 22678, 10, -4 }, { 75998, 10, -4 }, { 61838, 10, -4 }, { 8531, 10, -3 }, { 23252, 10, -4 }, { 40572, 10, -4 }, { 8531, 10, -3 }, { 14037, 10, -4 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 40743, 10, -4 }, { 57933, 10, -4 }, { 45353, 10, -4 }, { 53323, 10, -4 }, { 37149, 10, -4 }, { 56505, 10, -4 }, { 58676, 10, -4 }, { 67171, 10, -4 }, { 36693, 10, -4 }, { 68675, 10, -4 }, { 2009, 10, -3 }, { 17919, 10, -4 }, { 26414, 10, -4 }, { 37534, 10, -4 }, { 45976, 10, -4 }, { 43609, 10, -4 }, { 22334, 10, -4 }, { 72155, 10, -4 }, { 100105, 10, -4 }, { 100105, 10, -4 }, { 0, 10, 0 }, { 5333, 10, -4 }, { 90528, 10, -4 } }, y { { 0, 10, 0 }, { 35586, 10, -4 }, { 71363, 10, -4 }, { 37299, 10, -4 }, { 76363, 10, -4 }, { 76146, 10, -4 }, { 76709, 10, -4 }, { 46122, 10, -4 }, { 7714, 10, -3 }, { 76604, 10, -4 }, { 36017, 10, -4 }, { 61638, 10, -4 }, { 51363, 10, -4 }, { 51363, 10, -4 }, { 46363, 10, -4 }, { 61363, 10, -4 }, { 46016, 10, -4 }, { 46016, 10, -4 }, { 61363, 10, -4 }, { 66363, 10, -4 }, { 6671, 10, -3 }, { 51155, 10, -4 }, { 51155, 10, -4 }, { 6671, 10, -3 }, { 61571, 10, -4 }, { 61571, 10, -4 }, { 37415, 10, -4 }, { 45586, 10, -4 }, { 30917, 10, -4 }, { 31118, 10, -4 }, { 6714, 10, -3 }, { 66605, 10, -4 }, { 50938, 10, -4 }, { 61788, 10, -4 }, { 42863, 10, -4 }, { 42863, 10, -4 }, { 41614, 10, -4 }, { 41614, 10, -4 }, { 42989, 10, -4 }, { 40576, 10, -4 }, { 32082, 10, -4 }, { 34253, 10, -4 }, { 76113, 10, -4 }, { 31966, 10, -4 }, { 3625, 10, -3 }, { 27756, 10, -4 }, { 25584, 10, -4 }, { 25713, 10, -4 }, { 2808, 10, -3 }, { 36522, 10, -4 }, { 77293, 10, -4 }, { 79871, 10, -4 }, { 47818, 10, -4 }, { 64909, 10, -4 }, { 64759, 10, -4 }, { 55438, 10, -4 }, { 80302, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 16, 17, 18, 22, 22, 26, 28, 31, 33 }, aid2 { 35, 36, 3, 11, 4, 26, 28, 31, 33, 34, 34 } } } } } }, 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 { 101, 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 9 }, { 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 6 }, { 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 2 }, { 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 '00000371E07B3C000400080000000000000000000000000000003060 81000000000000810000001E02100800000D6EC198243206834002008802A15210028200002025 00088801CE0AC809273E8B923284700027E011099907FEFEF7AE8020012000190000C040064000 320000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H23ClN2O8.Ca/c1-21(32)7-6-8-15(25(2)3)17(28)13 (20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8, 15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);/t7-,8-,15-,21-,22-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GGCNEZXUQUSMBG-MRFRVZCGSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "518.0768842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H23CaClN2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "519.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O) O)C(=O)N)N(C)C)O.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C (C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.[Ca]" }, { 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 { 182, 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 "518.0768842" } }, count { heavy-atom 34, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }