PC-Compounds ::= { { id { id cid 55719515 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 24, 14, 15, 20, 28, 21, 29, 12, 13, 15, 14, 17, 42, 17, 23, 10, 11, 14, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 19, 21, 43, 20, 44, 22, 22, 45, 24, 25, 46, 26, 27, 30, 47, 31, 48, 49, 50, 51, 52, 53, 54, 32, 55, 32, 56, 57 }, order { single, single, double, 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, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 89757, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 81667, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 91448, 10, -4 }, { 96448, 10, -4 }, { 95516, 10, -4 }, { 105461, 10, -4 }, { 89638, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 109528, 10, -4 }, { 93705, 10, -4 }, { 103651, 10, -4 }, { 68671, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 66592, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 102615, 10, -4 }, { 109105, 10, -4 }, { 83472, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 115695, 10, -4 }, { 90061, 10, -4 }, { 106172, 10, -4 } }, y { { 13717, 10, -4 }, { -2215, 10, -4 }, { -12215, 10, -4 }, { -47215, 10, -4 }, { -47215, 10, -4 }, { -12215, 10, -4 }, { 12785, 10, -4 }, { 2773, 10, -3 }, { -2215, 10, -4 }, { -12215, 10, -4 }, { 2785, 10, -4 }, { -17215, 10, -4 }, { -2215, 10, -4 }, { 2785, 10, -4 }, { -17215, 10, -4 }, { -27215, 10, -4 }, { 17785, 10, -4 }, { -32215, 10, -4 }, { -32215, 10, -4 }, { -42215, 10, -4 }, { -42215, 10, -4 }, { -47215, 10, -4 }, { 29809, 10, -4 }, { 21149, 10, -4 }, { 38944, 10, -4 }, { 3999, 10, -3 }, { 47035, 10, -4 }, { -57215, 10, -4 }, { -57215, 10, -4 }, { 49125, 10, -4 }, { 5617, 10, -3 }, { 57215, 10, -4 }, { -5315, 10, -4 }, { -18041, 10, -4 }, { -11139, 10, -4 }, { 7534, 10, -4 }, { 7534, 10, -4 }, { -21965, 10, -4 }, { -21965, 10, -4 }, { 3611, 10, -4 }, { -3292, 10, -4 }, { 15885, 10, -4 }, { -29115, 10, -4 }, { -29115, 10, -4 }, { -53415, 10, -4 }, { 20501, 10, -4 }, { 34974, 10, -4 }, { 46386, 10, -4 }, { -57215, 10, -4 }, { -63415, 10, -4 }, { -57215, 10, -4 }, { -57215, 10, -4 }, { -63415, 10, -4 }, { -57215, 10, -4 }, { 49773, 10, -4 }, { 61186, 10, -4 }, { 62879, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 16, 16, 18, 19, 20, 21, 23, 25, 25, 26, 27, 30, 31 }, aid2 { 17, 24, 17, 23, 18, 19, 21, 20, 22, 22, 24, 26, 27, 30, 31, 32, 32 } } } } } }, 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 { 625, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001600000003C60 8000000000000001D000001E04100000000D0CC5DE06B39793C81408AC032572740082F8A9652A 390988353E2CD88C27B2A4BD1B8431286DD71788A9A7BEE89C8E00000108000000000000021000 000000000000000000'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 "1-(3,5-dimethoxybenzoyl)-N-(4-phenylthiazol-2-yl)piperidin e-4-carboxamide" }, { 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 "1-[(3,5-dimethoxyphenyl)-oxomethyl]-N-(4-phenyl-2-thiazoly l)-4-piperidinecarboxamide" }, { 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 "1-(3,5-dimethoxybenzoyl)-N-(4-phenyl-1,3-thiazol-2- yl)piperidine-4-carboxamide" }, { 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 "1-(3,5-dimethoxybenzoyl)-N-(4-phenyl-1,3-thiazol-2-yl)pipe ridine-4-carboxamide" }, { 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 "1-(3,5-dimethoxyphenyl)carbonyl-N-(4-phenyl-1,3-thiazol-2- yl)piperidine-4-carboxamide" }, { 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 "1-(3,5-dimethoxybenzoyl)-N-(4-phenylthiazol-2-yl)isonipeco tamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N3O4S/c1-30-19-12-18(13-20(14-19)31-2)23(29 )27-10-8-17(9-11-27)22(28)26-24-25-21(15-32-24)16-6-4-3-5-7-16/h3-7,12-15,17H, 8-11H2,1-2H3,(H,25,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GTJHAHAOFOCUTI-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 { 37, 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 "451.15657746" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)C(=O)N2CCC(CC2)C(=O)NC3=NC(=CS3)C4=CC=CC=C 4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)C(=O)N2CCC(CC2)C(=O)NC3=NC(=CS3)C4=CC=CC=C 4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 109, 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 "451.15657746" } }, count { heavy-atom 32, 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 } } }