PC-Compounds ::= { { id { id cid 70733694 }, 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 }, element { f, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 26, 14, 11, 12, 14, 13, 15, 39, 13, 16, 17, 23, 9, 10, 13, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 17, 16, 18, 19, 20, 21, 40, 22, 41, 25, 42, 22, 43, 24, 26, 25, 27, 44, 28, 29, 45, 29, 46, 47 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 129371, 10, -4 }, { 29176, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 99652, 10, -4 }, { 1077, 10, -2 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 109371, 10, -4 }, { 114371, 10, -4 }, { 55321, 10, -4 }, { 114371, 10, -4 }, { 124371, 10, -4 }, { 55321, 10, -4 }, { 124371, 10, -4 }, { 129371, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 95331, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 95038, 10, -4 }, { 111271, 10, -4 }, { 127471, 10, -4 }, { 6069, 10, -3 }, { 135571, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 29823, 10, -4 }, { -29823, 10, -4 }, { -29477, 10, -4 }, { -14477, 10, -4 }, { 1041, 10, -3 }, { -3528, 10, -4 }, { -19477, 10, -4 }, { -4477, 10, -4 }, { -14477, 10, -4 }, { 523, 10, -4 }, { -19477, 10, -4 }, { -4477, 10, -4 }, { 523, 10, -4 }, { -19477, 10, -4 }, { 12502, 10, -4 }, { 3842, 10, -4 }, { -14477, 10, -4 }, { 21163, 10, -4 }, { 3842, 10, -4 }, { -4477, 10, -4 }, { 21163, 10, -4 }, { 12502, 10, -4 }, { -14477, 10, -4 }, { -4477, 10, -4 }, { 523, 10, -4 }, { -19824, 10, -4 }, { 87, 10, -3 }, { -14685, 10, -4 }, { -4269, 10, -4 }, { -7577, 10, -4 }, { -20303, 10, -4 }, { -134, 10, -2 }, { 5273, 10, -4 }, { 5273, 10, -4 }, { -24226, 10, -4 }, { -24226, 10, -4 }, { 1349, 10, -4 }, { -5554, 10, -4 }, { 14551, 10, -4 }, { 26532, 10, -4 }, { -1527, 10, -4 }, { -1377, 10, -4 }, { 12502, 10, -4 }, { 6723, 10, -4 }, { 7069, 10, -4 }, { -17806, 10, -4 }, { -1148, 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 { 5, 5, 6, 6, 7, 7, 15, 15, 16, 17, 18, 19, 20, 21, 23, 23, 24, 24, 26, 27, 28 }, aid2 { 13, 15, 13, 16, 17, 23, 16, 18, 19, 20, 21, 22, 25, 22, 24, 26, 25, 27, 28, 29, 29 } } } } } }, 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 { 599, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 2 }, { 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 '00000371E07BA1800000000000000000000000000001600000003C78 81000000000058B1FE00001F00100000000D08C19F0C31D0F7C99000A8032772740082802DA712 A0099921B874D88868F2C09DB1942108689602C8C9A71888808E00000000000200200000000000 040040000000000000'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 "[4-(6-fluoro-1H-benzimidazol-2-yl)-1-piperidyl]-(8-fluoro- 2-quinolyl)methanone" }, { 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 "[4-(6-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-(8-fluor o-2-quinolinyl)methanone" }, { 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 "[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-( 8-fluoroquinolin-2-yl)methanone" }, { 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 "[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(8-fluor oquinolin-2-yl)methanone" }, { 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 "[4-(6-fluoranyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(8-fl uoranylquinolin-2-yl)methanone" }, { 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 "[4-(6-fluoro-1H-benzimidazol-2-yl)piperidino]-(8-fluoro-2- quinolyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H18F2N4O/c23-15-5-7-17-19(12-15)27-21(26-17)14 -8-10-28(11-9-14)22(29)18-6-4-13-2-1-3-16(24)20(13)25-18/h1-7,12,14H,8-11H2,(H ,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPWGZNVCCLNPQX-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.14486753" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18F2N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C2=NC3=C(N2)C=C(C=C3)F)C(=O)C4=NC5=C(C=CC=C5F)C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C2=NC3=C(N2)C=C(C=C3)F)C(=O)C4=NC5=C(C=CC=C5F)C=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 619, 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 "392.14486753" } }, 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 } } }