PC-Compounds ::= { { id { id cid 24981645 }, 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 }, element { s, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 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, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 21, 24, 14, 15, 26, 12, 13, 15, 14, 17, 42, 17, 20, 10, 11, 14, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 19, 22, 43, 23, 44, 21, 25, 26, 24, 45, 24, 46, 27, 28, 29, 30, 47, 31, 48, 49, 50, 51, 32, 52, 32, 53, 54 }, order { single, single, single, double, double, double, 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, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 55211, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 56491, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71391, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 74179, 10, -4 }, { 52423, 10, -4 }, { 84124, 10, -4 }, { 70112, 10, -4 }, { 42478, 10, -4 }, { 90002, 10, -4 }, { 7599, 10, -3 }, { 85935, 10, -4 }, { 6001, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 68671, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 86646, 10, -4 }, { 63946, 10, -4 }, { 4183, 10, -3 }, { 36312, 10, -4 }, { 43126, 10, -4 }, { 96168, 10, -4 }, { 73468, 10, -4 }, { 89579, 10, -4 } }, y { { 23026, 10, -4 }, { -57852, 10, -4 }, { 7148, 10, -4 }, { -42852, 10, -4 }, { 49762, 10, -4 }, { -27852, 10, -4 }, { 7148, 10, -4 }, { 23026, 10, -4 }, { -7852, 10, -4 }, { -12852, 10, -4 }, { -12852, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { 2148, 10, -4 }, { -37852, 10, -4 }, { -42852, 10, -4 }, { 17148, 10, -4 }, { -37852, 10, -4 }, { -52852, 10, -4 }, { 32536, 10, -4 }, { 32536, 10, -4 }, { -42852, 10, -4 }, { -57852, 10, -4 }, { -52852, 10, -4 }, { 40626, 10, -4 }, { 40626, 10, -4 }, { 39581, 10, -4 }, { 49762, 10, -4 }, { 39581, 10, -4 }, { 47671, 10, -4 }, { 57852, 10, -4 }, { 56807, 10, -4 }, { -4752, 10, -4 }, { -7026, 10, -4 }, { -13929, 10, -4 }, { -13929, 10, -4 }, { -7026, 10, -4 }, { -21776, 10, -4 }, { -28678, 10, -4 }, { -28678, 10, -4 }, { -21776, 10, -4 }, { 4048, 10, -4 }, { -31652, 10, -4 }, { -55952, 10, -4 }, { -39752, 10, -4 }, { -64052, 10, -4 }, { 33917, 10, -4 }, { 5041, 10, -3 }, { 45747, 10, -4 }, { 38933, 10, -4 }, { 33415, 10, -4 }, { 47023, 10, -4 }, { 63516, 10, -4 }, { 61823, 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, 22, 23, 25, 25, 27, 28, 30, 31 }, aid2 { 17, 21, 17, 20, 18, 19, 22, 23, 21, 24, 24, 27, 28, 30, 31, 32, 32 } } } } } }, 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 { 686, 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 5 }, { 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 '00000371E07B31004000000000000000000000000001600000003C60 8000000000000001D000001F04100000000D0CC1DE0C339193C81008AC03A572740082F0A96508 390998352844D88820BAE09D11842188689702C8C9E71C88808E00000000000000000000000000 000000000000000000'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 "N-(5-acetyl-4-phenyl-thiazol-2-yl)-1-(4-fluorobenzoyl)pipe ridine-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(5-acetyl-4-phenyl-2-thiazolyl)-1-[(4-fluorophenyl)-oxom ethyl]-4-piperidinecarboxamide" }, { 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 "N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorob enzoyl)piperidine-4-carboxamide" }, { 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 "N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorobenzoyl) piperidine-4-carboxamide" }, { 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 "N-(5-ethanoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl )carbonyl-piperidine-4-carboxamide" }, { 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 "N-(5-acetyl-4-phenyl-thiazol-2-yl)-1-(4-fluorobenzoyl)ison ipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H22FN3O3S/c1-15(29)21-20(16-5-3-2-4-6-16)26-24 (32-21)27-22(30)17-11-13-28(14-12-17)23(31)18-7-9-19(25)10-8-18/h2-10,17H,11-1 4H2,1H3,(H,26,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DDOXGWVVIBABQS-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 { 39, 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 "451.13659091" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H22FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=C(N=C(S1)NC(=O)C2CCN(CC2)C(=O)C3=CC=C(C=C3)F)C4=C C=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=C(N=C(S1)NC(=O)C2CCN(CC2)C(=O)C3=CC=C(C=C3)F)C4=C C=CC=C4" }, { 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 { 108, 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 "451.13659091" } }, 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 } } }