PC-Compounds ::= { { id { id cid 23684413 }, 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 }, 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, 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, 22, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 38, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 39, 29, 34, 5, 23, 30, 30, 35, 40, 37, 41, 18, 19, 22, 23, 26, 29, 29, 32, 13, 14, 15, 42, 14, 16, 43, 44, 45, 17, 46, 47, 17, 48, 49, 50, 51, 20, 24, 21, 23, 21, 25, 52, 30, 53, 54, 27, 55, 28, 56, 31, 57, 58, 28, 59, 60, 61, 62, 63, 33, 34, 35, 36, 64, 38, 37, 65, 39, 39, 66, 67, 68, 69, 70, 71, 72 }, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 15, below 42, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 16, below 43, 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 }, conformers { { x { { 110737, 10, -4 }, { 68866, 10, -4 }, { 25008, 10, -4 }, { 52988, 10, -4 }, { 31687, 10, -4 }, { 18795, 10, -4 }, { 76286, 10, -4 }, { 112828, 10, -4 }, { 32152, 10, -4 }, { 52988, 10, -4 }, { 68866, 10, -4 }, { 63692, 10, -4 }, { 63692, 10, -4 }, { 72358, 10, -4 }, { 54182, 10, -4 }, { 54182, 10, -4 }, { 48304, 10, -4 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 32152, 10, -4 }, { 35259, 10, -4 }, { 47988, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 47988, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 62988, 10, -4 }, { 2858, 10, -3 }, { 52988, 10, -4 }, { 78377, 10, -4 }, { 86467, 10, -4 }, { 78377, 10, -4 }, { 85422, 10, -4 }, { 95602, 10, -4 }, { 103692, 10, -4 }, { 93512, 10, -4 }, { 102647, 10, -4 }, { 75241, 10, -4 }, { 113873, 10, -4 }, { 66214, 10, -4 }, { 66214, 10, -4 }, { 76343, 10, -4 }, { 76343, 10, -4 }, { 56704, 10, -4 }, { 48812, 10, -4 }, { 48812, 10, -4 }, { 56704, 10, -4 }, { 43696, 10, -4 }, { 43696, 10, -4 }, { 34078, 10, -4 }, { 39084, 10, -4 }, { 40728, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 43239, 10, -4 }, { 43239, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 58358, 10, -4 }, { 56088, 10, -4 }, { 47619, 10, -4 }, { 83392, 10, -4 }, { 9625, 10, -3 }, { 92864, 10, -4 }, { 69075, 10, -4 }, { 74593, 10, -4 }, { 81407, 10, -4 }, { 120039, 10, -4 }, { 114521, 10, -4 }, { 107707, 10, -4 } }, y { { 22093, 10, -4 }, { 58694, 10, -4 }, { 0, 10, 0 }, { 33284, 10, -4 }, { 7443, 10, -4 }, { 1901, 10, -3 }, { 25714, 10, -4 }, { 41983, 10, -4 }, { 33896, 10, -4 }, { 50604, 10, -4 }, { 42514, 10, -4 }, { 112038, 10, -4 }, { 102038, 10, -4 }, { 107038, 10, -4 }, { 115128, 10, -4 }, { 98948, 10, -4 }, { 107038, 10, -4 }, { 36944, 10, -4 }, { 41944, 10, -4 }, { 46944, 10, -4 }, { 49991, 10, -4 }, { 24391, 10, -4 }, { 41944, 10, -4 }, { 31944, 10, -4 }, { 51944, 10, -4 }, { 59264, 10, -4 }, { 36944, 10, -4 }, { 46944, 10, -4 }, { 50604, 10, -4 }, { 16948, 10, -4 }, { 67924, 10, -4 }, { 45604, 10, -4 }, { 39726, 10, -4 }, { 55604, 10, -4 }, { 29781, 10, -4 }, { 43793, 10, -4 }, { 37916, 10, -4 }, { 23903, 10, -4 }, { 2797, 10, -3 }, { 15768, 10, -4 }, { 51928, 10, -4 }, { 117702, 10, -4 }, { 96373, 10, -4 }, { 102288, 10, -4 }, { 111787, 10, -4 }, { 120792, 10, -4 }, { 118228, 10, -4 }, { 95848, 10, -4 }, { 93284, 10, -4 }, { 111186, 10, -4 }, { 102889, 10, -4 }, { 55884, 10, -4 }, { 19512, 10, -4 }, { 27311, 10, -4 }, { 25744, 10, -4 }, { 58144, 10, -4 }, { 6325, 10, -3 }, { 55279, 10, -4 }, { 33844, 10, -4 }, { 50044, 10, -4 }, { 64824, 10, -4 }, { 73294, 10, -4 }, { 71024, 10, -4 }, { 59248, 10, -4 }, { 4996, 10, -3 }, { 17737, 10, -4 }, { 16416, 10, -4 }, { 9602, 10, -4 }, { 1512, 10, -3 }, { 5128, 10, -3 }, { 58094, 10, -4 }, { 52576, 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, 20, 20, 24, 25, 27, 32, 33, 33, 35, 36, 37, 38 }, aid2 { 29, 34, 18, 19, 29, 32, 15, 16, 20, 24, 21, 21, 25, 27, 28, 28, 34, 35, 36, 38, 37, 39, 39 } } } } } }, 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 { 798, 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 '00000371E07B38204400000000000000000018000001E2C400003060 C000000000005801FC00001E06000000000D0EC5DE26B3DFF30C1408AC0325F27C0082F8A9672F 7809D835BE6FD88E66F3E5BFBB9431286EC713D8E9A7F8C9B09E05000101000A08000A00020200 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]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]-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]indol-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]indol-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]indol-1-yl]ethanoate" }, { 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]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/C24H22ClN3O5S.C6H10.Na/c1-4-27(23(31)19-9-14-7-5- 6-8-18(14)28(19)12-22(29)30)24-26-17(13-34-24)15-10-21(33-3)16(25)11-20(15)32- 2;1-2-5-4-6(5)3-1;/h5-11,13H,4,12H2,1-3H3,(H,29,30);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 "VUDHNPVSYCZYCG-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 "603.1570642" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H31ClN3NaO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "604.1" }, { 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=C4N 3CC(=O)[O-].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=C4N 3CC(=O)[O-].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 "603.1570642" } }, count { heavy-atom 41, 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 } } }