PC-Compounds ::= { { id { id cid 23684411 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { cl, s, na, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 5, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 33, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 39, 40, 40, 42, 42, 42, 43, 43, 43 }, aid2 { 41, 32, 35, 5, 27, 31, 31, 37, 42, 39, 43, 18, 20, 23, 27, 30, 32, 32, 34, 13, 14, 15, 44, 14, 16, 45, 46, 47, 17, 48, 49, 17, 50, 51, 52, 53, 19, 21, 22, 24, 22, 27, 26, 28, 54, 31, 55, 56, 25, 57, 26, 29, 58, 59, 60, 61, 62, 63, 64, 33, 65, 66, 67, 68, 69, 35, 36, 70, 37, 38, 40, 39, 71, 41, 41, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, ionic, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 15, below 44, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 16, below 45, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 119398, 10, -4 }, { 77526, 10, -4 }, { 58805, 10, -4 }, { 61648, 10, -4 }, { 493, 10, -2 }, { 32351, 10, -4 }, { 84946, 10, -4 }, { 121488, 10, -4 }, { 40812, 10, -4 }, { 61648, 10, -4 }, { 77526, 10, -4 }, { 68022, 10, -4 }, { 68022, 10, -4 }, { 76688, 10, -4 }, { 58512, 10, -4 }, { 58512, 10, -4 }, { 52634, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 46648, 10, -4 }, { 2269, 10, -3 }, { 40812, 10, -4 }, { 43919, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 56648, 10, -4 }, { 17691, 10, -4 }, { 5369, 10, -4 }, { 56648, 10, -4 }, { 41857, 10, -4 }, { 71648, 10, -4 }, { 61648, 10, -4 }, { 87037, 10, -4 }, { 87037, 10, -4 }, { 95127, 10, -4 }, { 94082, 10, -4 }, { 104262, 10, -4 }, { 112353, 10, -4 }, { 102172, 10, -4 }, { 111307, 10, -4 }, { 83901, 10, -4 }, { 122533, 10, -4 }, { 70544, 10, -4 }, { 70544, 10, -4 }, { 80673, 10, -4 }, { 80673, 10, -4 }, { 61034, 10, -4 }, { 53143, 10, -4 }, { 53143, 10, -4 }, { 61034, 10, -4 }, { 48027, 10, -4 }, { 48027, 10, -4 }, { 42738, 10, -4 }, { 49182, 10, -4 }, { 37728, 10, -4 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 12321, 10, -4 }, { 14591, 10, -4 }, { 2306, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 51899, 10, -4 }, { 51899, 10, -4 }, { 67018, 10, -4 }, { 64748, 10, -4 }, { 56279, 10, -4 }, { 92053, 10, -4 }, { 104911, 10, -4 }, { 101524, 10, -4 }, { 77735, 10, -4 }, { 83253, 10, -4 }, { 90067, 10, -4 }, { 128699, 10, -4 }, { 123181, 10, -4 }, { 116367, 10, -4 } }, y { { 14165, 10, -4 }, { 50766, 10, -4 }, { 3106, 10, -4 }, { 25356, 10, -4 }, { 0, 10, 0 }, { 3572, 10, -4 }, { 17786, 10, -4 }, { 34055, 10, -4 }, { 25968, 10, -4 }, { 42676, 10, -4 }, { 34586, 10, -4 }, { 10411, 10, -3 }, { 9411, 10, -3 }, { 9911, 10, -3 }, { 1072, 10, -2 }, { 9102, 10, -3 }, { 9911, 10, -3 }, { 29016, 10, -4 }, { 39016, 10, -4 }, { 34016, 10, -4 }, { 24016, 10, -4 }, { 42063, 10, -4 }, { 16463, 10, -4 }, { 44016, 10, -4 }, { 39016, 10, -4 }, { 29016, 10, -4 }, { 34016, 10, -4 }, { 15355, 10, -4 }, { 44016, 10, -4 }, { 51336, 10, -4 }, { 6678, 10, -4 }, { 42676, 10, -4 }, { 59996, 10, -4 }, { 37676, 10, -4 }, { 47676, 10, -4 }, { 31798, 10, -4 }, { 21853, 10, -4 }, { 35866, 10, -4 }, { 29988, 10, -4 }, { 15975, 10, -4 }, { 20042, 10, -4 }, { 784, 10, -3 }, { 44, 10, -1 }, { 109774, 10, -4 }, { 88446, 10, -4 }, { 9436, 10, -3 }, { 10386, 10, -3 }, { 112864, 10, -4 }, { 1103, 10, -2 }, { 8792, 10, -3 }, { 85356, 10, -4 }, { 103259, 10, -4 }, { 94962, 10, -4 }, { 47956, 10, -4 }, { 13187, 10, -4 }, { 16128, 10, -4 }, { 50216, 10, -4 }, { 25916, 10, -4 }, { 18454, 10, -4 }, { 9985, 10, -4 }, { 12256, 10, -4 }, { 49385, 10, -4 }, { 47116, 10, -4 }, { 38646, 10, -4 }, { 55322, 10, -4 }, { 47351, 10, -4 }, { 56896, 10, -4 }, { 65366, 10, -4 }, { 63097, 10, -4 }, { 5132, 10, -3 }, { 42032, 10, -4 }, { 9809, 10, -4 }, { 8488, 10, -4 }, { 1674, 10, -4 }, { 7192, 10, -4 }, { 43352, 10, -4 }, { 50166, 10, -4 }, { 44648, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 11, 11, 12, 13, 18, 18, 19, 19, 20, 21, 24, 25, 34, 36, 36, 37, 38, 39, 40 }, aid2 { 32, 35, 18, 20, 32, 34, 15, 16, 19, 21, 22, 24, 22, 26, 25, 26, 35, 37, 38, 40, 39, 41, 41 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 858, 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 7 }, { 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 8 }, { 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 '00000371F07F38204400000000000000000018000001E2C400003060 C000000000005801FC00001E06000000000D0EC5DE26B3DFF30C1408AC0325F27C0082F8A9672F 7801D835BE6FD88E66F3E5BFBB9431286EC713D8E9A7F8C9F09E0D000301000A08001A00060200 141000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimetho xy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-indol-1-yl]acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "sodium;bicyclo[3.1.0]hexane;2-[2-[[[4-(4-chloro-2,5-dimeth oxyphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimetho xyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-1-yl]acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimetho xyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-1-yl]acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloranyl-2,5-dime thoxy-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-indol-1-yl]ethan oate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimetho xy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-indol-1-yl]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26ClN3O5S.C6H10.Na/c1-6-29(26-28-19(13-36-26) 17-10-22(35-5)18(27)11-21(17)34-4)25(33)20-9-16-8-14(2)7-15(3)24(16)30(20)12-2 3(31)32;1-2-5-4-6(5)3-1;/h7-11,13H,6,12H2,1-5H3,(H,31,32);5-6H,1-4H2;/q;;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VGDZHRVGYCDMDD-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.1883644" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H35ClN3NaO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "632.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC(=CC(=C 4N3CC(=O)[O-])C)C.C1CC2CC2C1.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC(=CC(=C 4N3CC(=O)[O-])C)C.C1CC2CC2C1.[Na+]" }, { 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 { 125, 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 "631.1883644" } }, count { heavy-atom 43, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }