PC-Compounds ::= { { id { id cid 10985061 }, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, element { 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 38, 38, 38, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 18, 20, 22, 40, 27, 45, 35, 37, 25, 37, 19, 20, 20, 25, 61, 24, 26, 32, 11, 12, 16, 46, 13, 47, 48, 14, 49, 50, 15, 51, 52, 15, 53, 54, 55, 56, 17, 57, 58, 18, 59, 60, 19, 21, 22, 23, 28, 27, 62, 25, 31, 29, 33, 30, 30, 63, 31, 34, 38, 64, 37, 65, 66, 39, 67, 36, 68, 41, 42, 43, 39, 44, 70, 71, 72, 69, 82, 83, 84, 73, 74, 75, 76, 77, 78, 79, 80, 81, 85, 86, 87, 88, 89, 90 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { 92157, 10, -4 }, { 99577, 10, -4 }, { 136119, 10, -4 }, { 54978, 10, -4 }, { 76279, 10, -4 }, { 42086, 10, -4 }, { 92157, 10, -4 }, { 76279, 10, -4 }, { 55443, 10, -4 }, { 116803, 10, -4 }, { 125938, 10, -4 }, { 115757, 10, -4 }, { 134028, 10, -4 }, { 123847, 10, -4 }, { 132983, 10, -4 }, { 108712, 10, -4 }, { 109758, 10, -4 }, { 101667, 10, -4 }, { 101667, 10, -4 }, { 86279, 10, -4 }, { 109758, 10, -4 }, { 108712, 10, -4 }, { 118893, 10, -4 }, { 61279, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 126983, 10, -4 }, { 116803, 10, -4 }, { 45981, 10, -4 }, { 125938, 10, -4 }, { 55443, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 48299, 10, -4 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 134028, 10, -4 }, { 2866, 10, -3 }, { 98532, 10, -4 }, { 41621, 10, -4 }, { 55742, 10, -4 }, { 40856, 10, -4 }, { 2, 10, 0 }, { 144209, 10, -4 }, { 111139, 10, -4 }, { 122471, 10, -4 }, { 130398, 10, -4 }, { 113039, 10, -4 }, { 109797, 10, -4 }, { 136746, 10, -4 }, { 139988, 10, -4 }, { 127314, 10, -4 }, { 119388, 10, -4 }, { 139168, 10, -4 }, { 134483, 10, -4 }, { 105994, 10, -4 }, { 102753, 10, -4 }, { 112476, 10, -4 }, { 115717, 10, -4 }, { 73179, 10, -4 }, { 119541, 10, -4 }, { 116154, 10, -4 }, { 57369, 10, -4 }, { 62375, 10, -4 }, { 64019, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 130384, 10, -4 }, { 139044, 10, -4 }, { 137672, 10, -4 }, { 37006, 10, -4 }, { 3748, 10, -3 }, { 46236, 10, -4 }, { 51602, 10, -4 }, { 60357, 10, -4 }, { 59883, 10, -4 }, { 44997, 10, -4 }, { 36242, 10, -4 }, { 36716, 10, -4 }, { 92366, 10, -4 }, { 97884, 10, -4 }, { 104698, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 140565, 10, -4 }, { 149225, 10, -4 }, { 147853, 10, -4 } }, y { { 15852, 10, -4 }, { -17129, 10, -4 }, { -859, 10, -4 }, { -354, 10, -2 }, { -9559, 10, -4 }, { -23832, 10, -4 }, { -329, 10, -4 }, { 7762, 10, -4 }, { -8946, 10, -4 }, { 34462, 10, -4 }, { 30395, 10, -4 }, { 44408, 10, -4 }, { 36273, 10, -4 }, { 50286, 10, -4 }, { 46218, 10, -4 }, { 28585, 10, -4 }, { 18639, 10, -4 }, { 12761, 10, -4 }, { 2762, 10, -4 }, { 7762, 10, -4 }, { -3116, 10, -4 }, { -13062, 10, -4 }, { 951, 10, -4 }, { -899, 10, -4 }, { -899, 10, -4 }, { -5899, 10, -4 }, { -4927, 10, -4 }, { -18939, 10, -4 }, { 4101, 10, -4 }, { -14872, 10, -4 }, { 7149, 10, -4 }, { -18451, 10, -4 }, { -10899, 10, -4 }, { 9101, 10, -4 }, { -42842, 10, -4 }, { 4101, 10, -4 }, { -25894, 10, -4 }, { -2075, 10, -3 }, { -5899, 10, -4 }, { -27074, 10, -4 }, { -50286, 10, -4 }, { -49521, 10, -4 }, { -36164, 10, -4 }, { 9101, 10, -4 }, { -6737, 10, -4 }, { 36984, 10, -4 }, { 25255, 10, -4 }, { 26088, 10, -4 }, { 4998, 10, -3 }, { 42699, 10, -4 }, { 307, 10, -2 }, { 37982, 10, -4 }, { 55426, 10, -4 }, { 54592, 10, -4 }, { 45786, 10, -4 }, { 52234, 10, -4 }, { 34157, 10, -4 }, { 26876, 10, -4 }, { 13067, 10, -4 }, { 20348, 10, -4 }, { 13131, 10, -4 }, { 7117, 10, -4 }, { -25105, 10, -4 }, { 13042, 10, -4 }, { -2333, 10, -3 }, { -15531, 10, -4 }, { -17099, 10, -4 }, { 15301, 10, -4 }, { -8999, 10, -4 }, { -25766, 10, -4 }, { -24394, 10, -4 }, { -15734, 10, -4 }, { -46145, 10, -4 }, { -549, 10, -2 }, { -54426, 10, -4 }, { -54136, 10, -4 }, { -53662, 10, -4 }, { -44906, 10, -4 }, { -31549, 10, -4 }, { -32023, 10, -4 }, { -40779, 10, -4 }, { -26426, 10, -4 }, { -3324, 10, -3 }, { -27722, 10, -4 }, { 14471, 10, -4 }, { 12201, 10, -4 }, { 3732, 10, -4 }, { -11753, 10, -4 }, { -10382, 10, -4 }, { -1721, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 18, 21, 21, 22, 23, 24, 26, 26, 27, 28, 29, 29, 33, 34, 36 }, aid2 { 18, 20, 19, 20, 24, 26, 19, 22, 23, 28, 27, 31, 29, 33, 30, 30, 31, 34, 39, 36, 39 } } } } } }, 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 { 986, 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 12 }, { 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 '00000371F07F3800400000000000000000000000000162C000003060 C000000000005801FC00001E04100000000D4CC1DE0633DFF3CC1408AC0325F27C0082F8A9672A 3909D835BE6CD88E66F2E4BDBB9731286EC113D8E9A7F8C9F09E49000300000A00009200060000 140000000000000000'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 "tert-butyl 2-[2-[[5-(2-cyclohexylethyl)-4-(2,5-dimethoxy-4-methyl-phenyl)thiazol-2-yl]ca rbamoyl]-5-methyl-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 "2-[2-[[[5-(2-cyclohexylethyl)-4-(2,5-dimethoxy-4-methylphe nyl)-2-thiazolyl]amino]-oxomethyl]-5-methyl-1-indolyl]acetic acid tert-butyl ester" }, { 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 "tert-butyl 2-[2-[[5-(2-cyclohexylethyl)-4-(2,5-dimethoxy-4-methylphenyl)-1,3-thiazol-2-y l]carbamoyl]-5-methylindol-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 "tert-butyl 2-[2-[[5-(2-cyclohexylethyl)-4-(2,5-dimethoxy-4-methylphenyl)-1,3-thiazol-2-y l]carbamoyl]-5-methylindol-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 "tert-butyl 2-[2-[[5-(2-cyclohexylethyl)-4-(2,5-dimethoxy-4-methyl-phenyl)-1,3-thiazol-2- yl]carbamoyl]-5-methyl-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 "2-[2-[[5-(2-cyclohexylethyl)-4-(2,5-dimethoxy-4-methyl-phe nyl)thiazol-2-yl]carbamoyl]-5-methyl-indol-1-yl]acetic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C36H45N3O5S/c1-22-13-15-27-25(17-22)19-28(39(27)2 1-32(40)44-36(3,4)5)34(41)38-35-37-33(26-20-29(42-6)23(2)18-30(26)43-7)31(45-3 5)16-14-24-11-9-8-10-12-24/h13,15,17-20,24H,8-12,14,16,21H2,1-7H3,(H,37,38,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KOSUSGUHNCGRHN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 93, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.30799272" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H45N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=C(C =C(C(=C5)OC)C)OC)CC(=O)OC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=C(C =C(C(=C5)OC)C)OC)CC(=O)OC(C)(C)C" }, { 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 { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.30799272" } }, count { heavy-atom 45, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }