PC-Compounds ::= { { id { id cid 3822 }, 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 }, element { 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29 }, aid2 { 27, 14, 17, 18, 11, 12, 13, 15, 17, 18, 18, 22, 45, 9, 10, 14, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 39, 40, 16, 41, 42, 19, 20, 21, 23, 43, 24, 44, 22, 25, 26, 27, 46, 27, 47, 28, 48, 29, 49, 29, 50, 51 }, order { single, double, double, 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, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 141923, 10, -4 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 115942, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 133263, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 75196, 10, -4 }, { 79181, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 110573, 10, -4 }, { 124603, 10, -4 }, { 4666, 10, -3 }, { 124603, 10, -4 }, { 138632, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 44, 10, -2 }, { -256, 10, -2 }, { -106, 10, -2 }, { 194, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 194, 10, -2 }, { -106, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -106, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { 44, 10, -2 }, { 144, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { -947, 10, -4 }, { 19747, 10, -4 }, { -6, 10, -2 }, { 4192, 10, -4 }, { 14608, 10, -4 }, { -168, 10, -2 }, { -20349, 10, -4 }, { -20349, 10, -4 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 25, 10, -2 }, { -218, 10, -2 }, { 256, 10, -2 }, { 106, 10, -2 }, { -137, 10, -2 }, { -7146, 10, -4 }, { 25946, 10, -4 }, { 1071, 10, -4 }, { 17729, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 16, 16, 17, 19, 20, 21, 21, 22, 23, 24, 25, 26, 28 }, aid2 { 17, 18, 18, 22, 19, 20, 21, 23, 24, 22, 25, 26, 27, 27, 28, 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 { 627, 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 5 }, { 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 '00000371E07B31000000000000000000000000000000000000003C78 81000000000000B14000001F00100000000D0CC1980C31C083C000008802A55250008200002502 000888010864C888603AC0D591942188689722C8C9E71C88C08E00000000000200000000000000 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-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazolin e-2,4-dione" }, { 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-[2-[4-[(4-fluorophenyl)-oxomethyl]-1-piperidinyl]ethyl]- 1H-quinazoline-2,4-dione" }, { 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-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-q uinazoline-2,4-dione" }, { 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-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazol ine-2,4-dione" }, { 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-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1H-q uinazoline-2,4-dione" }, { 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-[2-[4-(4-fluorobenzoyl)piperidino]ethyl]-1H-quinazoline- 2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25 (12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FPCCSQOGAWCVBH-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 { 26, 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 "395.16451973" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H22FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O" }, { 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 { 697, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.16451973" } }, count { heavy-atom 29, 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 } } }