PC-Compounds ::= { { id { id cid 66839990 }, 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, 58, 59, 60, 61, 62 }, element { f, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 16, 18, 9, 12, 13, 10, 11, 16, 14, 15, 18, 19, 25, 22, 25, 53, 10, 11, 37, 38, 39, 40, 41, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 17, 19, 21, 20, 22, 26, 27, 23, 50, 24, 24, 51, 52, 28, 29, 54, 30, 55, 32, 33, 31, 56, 31, 57, 58, 34, 59, 35, 60, 36, 61, 36, 62 }, order { 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, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 148168, 10, -4 }, { 92869, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 75549, 10, -4 }, { 3732, 10, -3 }, { 102331, 10, -4 }, { 102331, 10, -4 }, { 63301, 10, -4 }, { 7296, 10, -3 }, { 6589, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 84209, 10, -4 }, { 84209, 10, -4 }, { 2866, 10, -3 }, { 92869, 10, -4 }, { 2866, 10, -3 }, { 75549, 10, -4 }, { 92869, 10, -4 }, { 75549, 10, -4 }, { 84209, 10, -4 }, { 108168, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 118168, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 123168, 10, -4 }, { 123168, 10, -4 }, { 133168, 10, -4 }, { 133168, 10, -4 }, { 138168, 10, -4 }, { 6411, 10, -3 }, { 78949, 10, -4 }, { 71356, 10, -4 }, { 59901, 10, -4 }, { 67494, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 70179, 10, -4 }, { 70179, 10, -4 }, { 84209, 10, -4 }, { 104258, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 120068, 10, -4 }, { 120068, 10, -4 }, { 136268, 10, -4 }, { 136268, 10, -4 } }, y { { -34065, 10, -4 }, { -9065, 10, -4 }, { 13006, 10, -4 }, { 3006, 10, -4 }, { -9065, 10, -4 }, { 13006, 10, -4 }, { -26018, 10, -4 }, { -42113, 10, -4 }, { -1994, 10, -4 }, { 594, 10, -4 }, { -11653, 10, -4 }, { 13006, 10, -4 }, { -1994, 10, -4 }, { 18006, 10, -4 }, { 3006, 10, -4 }, { -14065, 10, -4 }, { -24065, 10, -4 }, { 18006, 10, -4 }, { -29065, 10, -4 }, { 28006, 10, -4 }, { -29065, 10, -4 }, { -39065, 10, -4 }, { -39065, 10, -4 }, { -44065, 10, -4 }, { -34065, 10, -4 }, { 33006, 10, -4 }, { 33006, 10, -4 }, { -34065, 10, -4 }, { 43006, 10, -4 }, { 43006, 10, -4 }, { 48006, 10, -4 }, { -25405, 10, -4 }, { -42726, 10, -4 }, { -25405, 10, -4 }, { -42726, 10, -4 }, { -34065, 10, -4 }, { 4153, 10, -4 }, { 2199, 10, -4 }, { 6583, 10, -4 }, { -13258, 10, -4 }, { -17642, 10, -4 }, { 11929, 10, -4 }, { 18832, 10, -4 }, { -6744, 10, -4 }, { -6744, 10, -4 }, { 22755, 10, -4 }, { 22755, 10, -4 }, { 4082, 10, -4 }, { -282, 10, -3 }, { -25965, 10, -4 }, { -42165, 10, -4 }, { -50265, 10, -4 }, { -48006, 10, -4 }, { 29906, 10, -4 }, { 29906, 10, -4 }, { 46106, 10, -4 }, { 46106, 10, -4 }, { 54206, 10, -4 }, { -20036, 10, -4 }, { -48095, 10, -4 }, { -20036, 10, -4 }, { -48095, 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, aromatic }, aid1 { 7, 7, 8, 8, 17, 17, 19, 20, 20, 21, 22, 23, 26, 27, 28, 28, 29, 30, 32, 33, 34, 35 }, aid2 { 19, 25, 22, 25, 19, 21, 22, 26, 27, 23, 24, 24, 29, 30, 32, 33, 31, 31, 34, 35, 36, 36 } } } } } }, 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 { 785, 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 4 }, { 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 '00000371E07BB1000000000000000000000000005801600000003C60 C100000000005801F400001F00100000000C28C19F0C31D0B7C99000A8032772740082802DA512 A00999213874D88868BAC0DD91942188689602C8C9E71C88008E00000040000200200000008000 040040000000000000'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 "[4-[1-[2-(4-fluorophenyl)-1H-benzimidazole-4-carbonyl]azet idin-3-yl]piperazin-1-yl]-phenyl-methanone" }, { 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 "[4-[1-[[2-(4-fluorophenyl)-1H-benzimidazol-4-yl]-oxomethyl ]-3-azetidinyl]-1-piperazinyl]-phenylmethanone" }, { 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 "[4-[1-[2-(4-fluorophenyl)-1H-benzimidazole-4-carbon yl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone" }, { 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 "[4-[1-[2-(4-fluorophenyl)-1H-benzimidazole-4-carbonyl]azet idin-3-yl]piperazin-1-yl]-phenylmethanone" }, { 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 "[4-[1-[[2-(4-fluorophenyl)-1H-benzimidazol-4-yl]carbonyl]a zetidin-3-yl]piperazin-1-yl]-phenyl-methanone" }, { 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 "[4-[1-[2-(4-fluorophenyl)-1H-benzimidazole-4-carbonyl]azet idin-3-yl]piperazino]-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H26FN5O2/c29-21-11-9-19(10-12-21)26-30-24-8-4- 7-23(25(24)31-26)28(36)34-17-22(18-34)32-13-15-33(16-14-32)27(35)20-5-2-1-3-6- 20/h1-12,22H,13-18H2,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BZTYOGAPUVGYGF-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 { 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 "483.20705325" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H26FN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "483.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2CN(C2)C(=O)C3=C4C(=CC=C3)NC(=N4)C5=CC=C(C=C5)F) C(=O)C6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2CN(C2)C(=O)C3=C4C(=CC=C3)NC(=N4)C5=CC=C(C=C5)F) C(=O)C6=CC=CC=C6" }, { 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 { 725, 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 "483.20705325" } }, count { heavy-atom 36, 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 } } }