PC-Compounds ::= { { id { id cid 69467600 }, 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 }, 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 }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 31, 32, 33, 33, 34 }, aid2 { 31, 14, 39, 15, 40, 20, 49, 19, 21, 24, 50, 30, 32, 55, 17, 27, 28, 30, 53, 54, 14, 15, 17, 35, 19, 20, 16, 36, 18, 22, 37, 21, 38, 19, 24, 23, 23, 25, 29, 30, 26, 26, 31, 32, 41, 42, 43, 44, 45, 46, 47, 48, 33, 34, 34, 51, 52 }, order { single, single, single, single, single, single, single, double, 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, double, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 18, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 11, top 13, bottom 21, below 38, 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 }, conformers { { x { { 47494, 10, -4 }, { 85194, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 28427, 10, -4 }, { 49338, 10, -4 }, { 14037, 10, -4 }, { 66822, 10, -4 }, { 14075, 10, -4 }, { 85194, 10, -4 }, { 31854, 10, -4 }, { 5357, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 31738, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 31738, 10, -4 }, { 22678, 10, -4 }, { 66938, 10, -4 }, { 22678, 10, -4 }, { 66938, 10, -4 }, { 75998, 10, -4 }, { 75998, 10, -4 }, { 23252, 10, -4 }, { 40572, 10, -4 }, { 66822, 10, -4 }, { 14037, 10, -4 }, { 8531, 10, -3 }, { 8531, 10, -3 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 40743, 10, -4 }, { 54708, 10, -4 }, { 65392, 10, -4 }, { 37149, 10, -4 }, { 36693, 10, -4 }, { 54708, 10, -4 }, { 2009, 10, -3 }, { 17919, 10, -4 }, { 26414, 10, -4 }, { 37534, 10, -4 }, { 45976, 10, -4 }, { 43609, 10, -4 }, { 61417, 10, -4 }, { 72155, 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 }, { 36363, 10, -4 }, { 76146, 10, -4 }, { 76363, 10, -4 }, { 46122, 10, -4 }, { 76709, 10, -4 }, { 76604, 10, -4 }, { 7714, 10, -3 }, { 36017, 10, -4 }, { 61638, 10, -4 }, { 51363, 10, -4 }, { 61363, 10, -4 }, { 46363, 10, -4 }, { 51363, 10, -4 }, { 46016, 10, -4 }, { 61363, 10, -4 }, { 66363, 10, -4 }, { 6671, 10, -3 }, { 51155, 10, -4 }, { 46016, 10, -4 }, { 61571, 10, -4 }, { 6671, 10, -3 }, { 51155, 10, -4 }, { 61571, 10, -4 }, { 30917, 10, -4 }, { 31118, 10, -4 }, { 36017, 10, -4 }, { 66605, 10, -4 }, { 45586, 10, -4 }, { 6714, 10, -3 }, { 50938, 10, -4 }, { 61788, 10, -4 }, { 42863, 10, -4 }, { 43263, 10, -4 }, { 55556, 10, -4 }, { 42989, 10, -4 }, { 76113, 10, -4 }, { 33263, 10, -4 }, { 3625, 10, -3 }, { 27756, 10, -4 }, { 25584, 10, -4 }, { 25713, 10, -4 }, { 2808, 10, -3 }, { 36522, 10, -4 }, { 3298, 10, -3 }, { 32855, 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-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 15, 16, 17, 25, 25, 26, 31, 32, 33 }, aid2 { 35, 3, 4, 37, 11, 26, 31, 32, 33, 34, 34 } } } } } }, 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 { 104, 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 81000000000000810000001E02100800000D7EE198263206834002008802A15210028200002025 00088801CE0AC809373E8B933284700027E011099907FEEEF4AE8020012000190000C040065000 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/C22H21ClN2O8.Ca/c1-6-9-7(23)4-5-8(26)11(9)16(27)1 2-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;/h4-5,10,1 4-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);/t10-,14-,15+,17+,22+;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AJVRGXGIUALTCH-CCHMMTNSSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "516.0612342" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H21CaClN2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "516.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O )N)O)O)O)O)Cl)O.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O )[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)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 "516.0612342" } }, 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 } } }