PC-Compounds ::= { { id { id cid 22612559 }, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 30, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 37, 37, 39, 39, 39, 40, 40, 40 }, aid2 { 38, 28, 33, 22, 29, 65, 29, 34, 39, 36, 40, 17, 18, 21, 22, 25, 28, 28, 31, 12, 13, 14, 41, 13, 15, 42, 43, 44, 16, 45, 46, 16, 47, 48, 49, 50, 19, 23, 20, 22, 20, 24, 51, 29, 52, 53, 26, 54, 27, 55, 30, 56, 57, 27, 58, 59, 60, 61, 62, 32, 33, 34, 35, 63, 37, 36, 64, 38, 38, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, single, 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 11, above 12, top 13, bottom 14, below 41, parity any, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 15, below 42, 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 }, { 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 }, { 48812, 10, -4 }, { 56704, 10, -4 }, { 56704, 10, -4 }, { 48812, 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 }, { 27546, 10, -4 }, { 92864, 10, -4 }, { 69075, 10, -4 }, { 74593, 10, -4 }, { 81407, 10, -4 }, { 120039, 10, -4 }, { 114521, 10, -4 }, { 107707, 10, -4 } }, y { { 19264, 10, -4 }, { 55866, 10, -4 }, { 30455, 10, -4 }, { 4615, 10, -4 }, { 16182, 10, -4 }, { 22885, 10, -4 }, { 39155, 10, -4 }, { 31068, 10, -4 }, { 47776, 10, -4 }, { 39686, 10, -4 }, { 99209, 10, -4 }, { 109209, 10, -4 }, { 104209, 10, -4 }, { 96119, 10, -4 }, { 112299, 10, -4 }, { 104209, 10, -4 }, { 34115, 10, -4 }, { 39115, 10, -4 }, { 44115, 10, -4 }, { 47163, 10, -4 }, { 21563, 10, -4 }, { 39115, 10, -4 }, { 29115, 10, -4 }, { 49115, 10, -4 }, { 56436, 10, -4 }, { 34115, 10, -4 }, { 44115, 10, -4 }, { 47776, 10, -4 }, { 1412, 10, -3 }, { 65096, 10, -4 }, { 42776, 10, -4 }, { 36898, 10, -4 }, { 52776, 10, -4 }, { 26953, 10, -4 }, { 40965, 10, -4 }, { 35087, 10, -4 }, { 21075, 10, -4 }, { 25142, 10, -4 }, { 1294, 10, -3 }, { 491, 10, -2 }, { 93545, 10, -4 }, { 114874, 10, -4 }, { 9946, 10, -3 }, { 108959, 10, -4 }, { 93019, 10, -4 }, { 90455, 10, -4 }, { 117963, 10, -4 }, { 115399, 10, -4 }, { 108358, 10, -4 }, { 100061, 10, -4 }, { 53056, 10, -4 }, { 16684, 10, -4 }, { 24483, 10, -4 }, { 22915, 10, -4 }, { 55315, 10, -4 }, { 60421, 10, -4 }, { 52451, 10, -4 }, { 31015, 10, -4 }, { 47215, 10, -4 }, { 61996, 10, -4 }, { 70466, 10, -4 }, { 68196, 10, -4 }, { 5642, 10, -3 }, { 47131, 10, -4 }, { 0, 10, 0 }, { 14909, 10, -4 }, { 13588, 10, -4 }, { 6774, 10, -4 }, { 12292, 10, -4 }, { 48452, 10, -4 }, { 55266, 10, -4 }, { 49748, 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, 8, 8, 10, 10, 11, 12, 17, 17, 18, 19, 19, 23, 24, 26, 31, 32, 32, 34, 35, 36, 37 }, aid2 { 28, 33, 17, 18, 28, 31, 14, 15, 19, 23, 20, 20, 24, 26, 27, 27, 33, 34, 35, 37, 36, 38, 38 } } } } } }, 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 { 791, 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 1 }, { 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 '00000371F07B38004400000000000000000018000001E2C400003060 C000000000005801FC00001E06000800000D0EC5DE26B3DFF30C1608AC0325F27C0082F8A9672F 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 "bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxy-phen yl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetic acid" }, { 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 "bicyclo[3.1.0]hexane;2-[2-[[[4-(4-chloro-2,5-dimethoxyphen yl)-2-thiazolyl]-ethylamino]-oxomethyl]-1-indolyl]acetic acid" }, { 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 "bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxypheny l)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetic acid" }, { 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 "bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxypheny l)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetic acid" }, { 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 "bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloranyl-2,5-dimethoxy-p henyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]ethanoic acid" }, { 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 "bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxy-phen yl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetic acid" }, { 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/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" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UYPYGOVKHHWWGC-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 "581.1751200" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H32ClN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "582.1" }, { 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" }, { 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" }, { 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 { 122, 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 "581.1751200" } }, count { heavy-atom 40, 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 2, tautomers -1 } } }