PC-Compounds ::= { { id { id cid 70161420 }, 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, 79, 80, 81 }, 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, 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, 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, 22, 22, 23, 23, 23, 24, 24, 25, 27, 27, 27, 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, 26, 31, 72, 31, 37, 42, 39, 43, 17, 19, 23, 26, 30, 32, 32, 34, 12, 13, 14, 44, 13, 15, 45, 46, 47, 16, 48, 49, 16, 50, 51, 52, 53, 18, 21, 20, 22, 20, 26, 27, 25, 28, 24, 54, 31, 55, 56, 25, 29, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 33, 67, 68, 69, 70, 71, 35, 36, 73, 37, 38, 40, 39, 74, 41, 41, 75, 76, 77, 78, 79, 80, 81 }, 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, 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, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 14, below 44, parity any, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 15, 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, 79, 80, 81 }, conformers { { x { { 119398, 10, -4 }, { 77526, 10, -4 }, { 61648, 10, -4 }, { 493, 10, -2 }, { 32351, 10, -4 }, { 105308, 10, -4 }, { 101127, 10, -4 }, { 40812, 10, -4 }, { 61648, 10, -4 }, { 77526, 10, -4 }, { 63726, 10, -4 }, { 63726, 10, -4 }, { 72392, 10, -4 }, { 54216, 10, -4 }, { 54216, 10, -4 }, { 48338, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 46648, 10, -4 }, { 40812, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 43919, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 56648, 10, -4 }, { 43919, 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 }, { 104262, 10, -4 }, { 94082, 10, -4 }, { 102172, 10, -4 }, { 112353, 10, -4 }, { 111307, 10, -4 }, { 114443, 10, -4 }, { 109217, 10, -4 }, { 66248, 10, -4 }, { 66248, 10, -4 }, { 76377, 10, -4 }, { 76377, 10, -4 }, { 48846, 10, -4 }, { 56738, 10, -4 }, { 56738, 10, -4 }, { 48846, 10, -4 }, { 4373, 10, -3 }, { 4373, 10, -3 }, { 2269, 10, -3 }, { 49182, 10, -4 }, { 37728, 10, -4 }, { 866, 10, -3 }, { 49812, 10, -4 }, { 45845, 10, -4 }, { 38026, 10, -4 }, { 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 }, { 48022, 10, -4 }, { 92053, 10, -4 }, { 88418, 10, -4 }, { 118017, 10, -4 }, { 111921, 10, -4 }, { 120107, 10, -4 }, { 116965, 10, -4 }, { 112861, 10, -4 }, { 114233, 10, -4 }, { 105573, 10, -4 } }, y { { 77254, 10, -4 }, { 40653, 10, -4 }, { 31422, 10, -4 }, { 6067, 10, -4 }, { 9639, 10, -4 }, { 45608, 10, -4 }, { 85389, 10, -4 }, { 32035, 10, -4 }, { 48743, 10, -4 }, { 56833, 10, -4 }, { 125027, 10, -4 }, { 135027, 10, -4 }, { 130027, 10, -4 }, { 121937, 10, -4 }, { 138117, 10, -4 }, { 130027, 10, -4 }, { 35083, 10, -4 }, { 45083, 10, -4 }, { 40083, 10, -4 }, { 4813, 10, -3 }, { 30083, 10, -4 }, { 50083, 10, -4 }, { 2253, 10, -3 }, { 45083, 10, -4 }, { 35083, 10, -4 }, { 40083, 10, -4 }, { 57635, 10, -4 }, { 21422, 10, -4 }, { 50083, 10, -4 }, { 57403, 10, -4 }, { 12745, 10, -4 }, { 48743, 10, -4 }, { 66063, 10, -4 }, { 53743, 10, -4 }, { 43743, 10, -4 }, { 59621, 10, -4 }, { 55553, 10, -4 }, { 69566, 10, -4 }, { 75444, 10, -4 }, { 61431, 10, -4 }, { 71376, 10, -4 }, { 41541, 10, -4 }, { 91267, 10, -4 }, { 119363, 10, -4 }, { 140692, 10, -4 }, { 125277, 10, -4 }, { 134777, 10, -4 }, { 118837, 10, -4 }, { 116273, 10, -4 }, { 143781, 10, -4 }, { 141217, 10, -4 }, { 134176, 10, -4 }, { 125879, 10, -4 }, { 56283, 10, -4 }, { 19254, 10, -4 }, { 22195, 10, -4 }, { 31983, 10, -4 }, { 55709, 10, -4 }, { 63528, 10, -4 }, { 59561, 10, -4 }, { 24521, 10, -4 }, { 16052, 10, -4 }, { 18322, 10, -4 }, { 55452, 10, -4 }, { 53183, 10, -4 }, { 44713, 10, -4 }, { 61388, 10, -4 }, { 53418, 10, -4 }, { 62963, 10, -4 }, { 71433, 10, -4 }, { 69163, 10, -4 }, { 0, 10, 0 }, { 40099, 10, -4 }, { 72088, 10, -4 }, { 5891, 10, -3 }, { 35877, 10, -4 }, { 39019, 10, -4 }, { 47205, 10, -4 }, { 86251, 10, -4 }, { 94911, 10, -4 }, { 96283, 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, 18, 19, 21, 22, 24, 34, 36, 36, 37, 38, 39, 40 }, aid2 { 32, 35, 17, 19, 32, 34, 14, 15, 18, 21, 20, 22, 20, 25, 24, 25, 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 { 881, 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 '00000371F07F38004400000000000000000018000001E2C400003060 C000000000005801FC00001E06000800000D0EC5DE26B3DFF30C1608AC0325F27C0082F8A9672F 7801D835BE6FD88E66F3E5BFBB9431286EC713D8E927F8C9F09E8D000301000A08001A00060200 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]-3,5,7-trimethyl-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]-3,5,7-trimethyl-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]-3,5,7-trimethylindol-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]-3,5,7-trimethylindol-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]-3,5,7-trimethyl-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]-3,5,7-trimethyl-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/C27H28ClN3O5S.C6H10/c1-7-30(27-29-20(13-37-27)18- 10-22(36-6)19(28)11-21(18)35-5)26(34)25-16(4)17-9-14(2)8-15(3)24(17)31(25)12-2 3(32)33;1-2-5-4-6(5)3-1/h8-11,13H,7,12H2,1-6H3,(H,32,33);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 "BTRUYKSIRSRMDX-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 "623.2220702" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H38ClN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "624.2" }, { 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=C(C4=CC(=CC(= C4N3CC(=O)O)C)C)C.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=C(C4=CC(=CC(= C4N3CC(=O)O)C)C)C.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 "623.2220702" } }, 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 2, tautomers -1 } } }