PC-Compounds ::= { { id { id cid 3168 }, 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 }, element { f, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 16, 19, 7, 9, 11, 10, 14, 16, 16, 17, 42, 8, 29, 30, 10, 31, 32, 12, 33, 34, 12, 13, 35, 36, 37, 15, 38, 39, 17, 18, 19, 40, 41, 20, 21, 43, 23, 22, 44, 22, 45, 46, 24, 25, 26, 47, 27, 48, 28, 49, 28, 50 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 94312, 10, -4 }, { 62619, 10, -4 }, { 88564, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 46318, 10, -4 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 49889, 10, -4 }, { 59209, 10, -4 }, { 59674, 10, -4 }, { 68994, 10, -4 }, { 3732, 10, -3 }, { 72101, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81886, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 84993, 10, -4 }, { 94778, 10, -4 }, { 78314, 10, -4 }, { 97884, 10, -4 }, { 81421, 10, -4 }, { 91206, 10, -4 }, { 46112, 10, -4 }, { 40179, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 6825, 10, -3 }, { 66607, 10, -4 }, { 59004, 10, -4 }, { 53071, 10, -4 }, { 63815, 10, -4 }, { 692, 10, -2 }, { 75132, 10, -4 }, { 71895, 10, -4 }, { 65963, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 98918, 10, -4 }, { 72247, 10, -4 }, { 103951, 10, -4 }, { 7728, 10, -3 } }, y { { 5583, 10, -3 }, { -41889, 10, -4 }, { 10366, 10, -4 }, { -5326, 10, -4 }, { -33842, 10, -4 }, { -49936, 10, -4 }, { -7388, 10, -4 }, { -16893, 10, -4 }, { -12769, 10, -4 }, { -24336, 10, -4 }, { 4179, 10, -4 }, { -22274, 10, -4 }, { 6241, 10, -4 }, { -36889, 10, -4 }, { 15747, 10, -4 }, { -41889, 10, -4 }, { -46889, 10, -4 }, { -31889, 10, -4 }, { 17809, 10, -4 }, { -51889, 10, -4 }, { -36889, 10, -4 }, { -46889, 10, -4 }, { 27314, 10, -4 }, { 29376, 10, -4 }, { 34757, 10, -4 }, { 38881, 10, -4 }, { 44262, 10, -4 }, { 46324, 10, -4 }, { -1192, 10, -4 }, { -6515, 10, -4 }, { -13973, 10, -4 }, { -21772, 10, -4 }, { -15689, 10, -4 }, { -789, 10, -3 }, { 10376, 10, -4 }, { 5053, 10, -4 }, { -26889, 10, -4 }, { 45, 10, -4 }, { 5368, 10, -4 }, { 21943, 10, -4 }, { 1662, 10, -3 }, { -5583, 10, -3 }, { -25689, 10, -4 }, { -58089, 10, -4 }, { -33789, 10, -4 }, { -49989, 10, -4 }, { 24761, 10, -4 }, { 33478, 10, -4 }, { 4016, 10, -3 }, { 48877, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 14, 14, 17, 18, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 14, 16, 16, 17, 17, 18, 20, 21, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 615, 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 4 }, { 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 '00000371E07B31000000000000000000000000000001600000003060 80000000000058014000001F00100000000C0CC1980C31C083C000008802A45250008200002502 000888010874C8886032C0D591942108689402C8C9A71C88808E00000000000000200000000000 000040000000000000'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-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyrid in-4-yl]-1H-benzimidazol-2-one" }, { 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-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridi n-4-yl]-1H-benzimidazol-2-one" }, { 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-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H -pyridin-4-yl]-1H-benzimidazol-2-one" }, { 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-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridi n-4-yl]-1H-benzimidazol-2-one" }, { 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-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-3,6-dihydr o-2H-pyridin-4-yl]-1H-benzimidazol-2-one" }, { 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-[1-[4-(4-fluorophenyl)-4-keto-butyl]-3,6-dihydro-2H-pyri din-4-yl]-1H-benzimidazol-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25 -14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2, (H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RMEDXOLNCUSCGS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "379.16960512" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H22FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "379.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F" }, { 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 { 526, 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 "379.16960512" } }, count { heavy-atom 28, 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 } } }