PC-Compounds ::= { { id { id cid 53393833 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19, 20, 21, 21, 21, 23, 23, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 22, 17, 27, 30, 28, 31, 24, 9, 15, 17, 18, 22, 22, 24, 43, 10, 14, 12, 13, 12, 16, 18, 32, 15, 33, 16, 34, 35, 36, 19, 20, 21, 37, 38, 39, 40, 41, 42, 24, 25, 26, 28, 44, 27, 45, 29, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 82414, 10, -4 }, { 125112, 10, -4 }, { 33566, 10, -4 }, { 29945, 10, -4 }, { 65659, 10, -4 }, { 128684, 10, -4 }, { 84106, 10, -4 }, { 67469, 10, -4 }, { 119222, 10, -4 }, { 119222, 10, -4 }, { 101901, 10, -4 }, { 110562, 10, -4 }, { 128684, 10, -4 }, { 110562, 10, -4 }, { 13452, 10, -3 }, { 101901, 10, -4 }, { 131791, 10, -4 }, { 93241, 10, -4 }, { 141576, 10, -4 }, { 92196, 10, -4 }, { 144682, 10, -4 }, { 77414, 10, -4 }, { 51646, 10, -4 }, { 61591, 10, -4 }, { 45768, 10, -4 }, { 47579, 10, -4 }, { 37634, 10, -4 }, { 35823, 10, -4 }, { 31756, 10, -4 }, { 23621, 10, -4 }, { 2, 10, 0 }, { 110562, 10, -4 }, { 13061, 10, -3 }, { 110562, 10, -4 }, { 14072, 10, -3 }, { 96532, 10, -4 }, { 147714, 10, -4 }, { 141781, 10, -4 }, { 96803, 10, -4 }, { 138789, 10, -4 }, { 146609, 10, -4 }, { 150576, 10, -4 }, { 64947, 10, -4 }, { 4829, 10, -3 }, { 51223, 10, -4 }, { 2559, 10, -3 }, { 22973, 10, -4 }, { 17455, 10, -4 }, { 24269, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { 19335, 10, -4 }, { -27685, 10, -4 }, { -2642, 10, -4 }, { 31809, 10, -4 }, { 26855, 10, -4 }, { -10737, 10, -4 }, { 3243, 10, -4 }, { 9629, 10, -4 }, { -7689, 10, -4 }, { 2311, 10, -4 }, { 2311, 10, -4 }, { 7311, 10, -4 }, { 5358, 10, -4 }, { -12689, 10, -4 }, { -2689, 10, -4 }, { -7689, 10, -4 }, { -20242, 10, -4 }, { 7311, 10, -4 }, { -22304, 10, -4 }, { 17256, 10, -4 }, { -31809, 10, -4 }, { 10675, 10, -4 }, { 16674, 10, -4 }, { 1772, 10, -3 }, { 24764, 10, -4 }, { 7539, 10, -4 }, { 6494, 10, -4 }, { 23719, 10, -4 }, { 14584, 10, -4 }, { -3687, 10, -4 }, { 30764, 10, -4 }, { 13511, 10, -4 }, { 11251, 10, -4 }, { -18889, 10, -4 }, { -2689, 10, -4 }, { -10789, 10, -4 }, { -21431, 10, -4 }, { -16107, 10, -4 }, { 21404, 10, -4 }, { -33735, 10, -4 }, { -37703, 10, -4 }, { -29883, 10, -4 }, { 3965, 10, -4 }, { 30428, 10, -4 }, { 2523, 10, -4 }, { 13936, 10, -4 }, { 2479, 10, -4 }, { -4335, 10, -4 }, { -9853, 10, -4 }, { 3693, 10, -3 }, { 30116, 10, -4 }, { 24598, 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, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 13, 14, 18, 23, 23, 25, 26, 27, 28 }, aid2 { 20, 22, 9, 15, 18, 22, 10, 14, 12, 13, 12, 16, 15, 16, 20, 25, 26, 28, 27, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 638, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B3800400000000000000000000000000162C000003060 0000000000005801FC00001E04100000000C0CC5DE06BFD7F3CC1408AC033577740082F8A9752A 3909D8353E6CD88C27F2E4BD9B8431286DC717C8E9A7BAE8DC8E08000308000200001000061000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)thiazol-2-yl]ben zamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5-dimethoxy-N-[4-[1-(1-oxopropyl)-5-indolyl]-2-thiazolyl ]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)-1,3-thia zol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)-1,3-thiazol-2-y l]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)-1,3-thiazol-2-y l]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5-dimethoxy-N-[4-(1-propionylindol-5-yl)thiazol-2-yl]ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H21N3O4S/c1-4-21(27)26-8-7-15-9-14(5-6-20(15)2 6)19-13-31-23(24-19)25-22(28)16-10-17(29-2)12-18(11-16)30-3/h5-13H,4H2,1-3H3,( H,24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IIZCUMCIPCQWPV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "435.12527733" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H21N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "435.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)N1C=CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)O C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)N1C=CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)O C)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "435.12527733" } }, count { heavy-atom 31, 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 } } }