PC-Compounds ::= { { id { id cid 172997 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34 }, aid2 { 22, 33, 15, 28, 9, 10, 14, 8, 12, 15, 24, 28, 49, 9, 35, 36, 13, 11, 37, 38, 12, 16, 17, 18, 39, 18, 40, 19, 20, 41, 21, 42, 43, 22, 23, 21, 44, 45, 25, 26, 46, 25, 26, 47, 48, 28, 29, 30, 31, 32, 33, 50, 34, 51, 52, 53, 54, 34, 55 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 55 }, conformers { { x { { 78082, 10, -4 }, { 2, 10, 0 }, { 79376, 10, -4 }, { 61182, 10, -4 }, { 51055, 10, -4 }, { 65065, 10, -4 }, { 46872, 10, -4 }, { 55065, 10, -4 }, { 4883, 10, -3 }, { 60065, 10, -4 }, { 69075, 10, -4 }, { 713, 10, -2 }, { 38927, 10, -4 }, { 42508, 10, -4 }, { 69404, 10, -4 }, { 766, 10, -2 }, { 81205, 10, -4 }, { 35028, 10, -4 }, { 63771, 10, -4 }, { 86577, 10, -4 }, { 88895, 10, -4 }, { 6811, 10, -3 }, { 53799, 10, -4 }, { 52505, 10, -4 }, { 62477, 10, -4 }, { 48166, 10, -4 }, { 45577, 10, -4 }, { 5121, 10, -3 }, { 49916, 10, -4 }, { 35605, 10, -4 }, { 44283, 10, -4 }, { 59888, 10, -4 }, { 29972, 10, -4 }, { 34311, 10, -4 }, { 56445, 10, -4 }, { 49479, 10, -4 }, { 56199, 10, -4 }, { 6393, 10, -3 }, { 35738, 10, -4 }, { 41942, 10, -4 }, { 75151, 10, -4 }, { 82515, 10, -4 }, { 28983, 10, -4 }, { 91106, 10, -4 }, { 94812, 10, -4 }, { 51109, 10, -4 }, { 65167, 10, -4 }, { 41983, 10, -4 }, { 40689, 10, -4 }, { 32915, 10, -4 }, { 46973, 10, -4 }, { 60352, 10, -4 }, { 66071, 10, -4 }, { 59425, 10, -4 }, { 30818, 10, -4 } }, y { { 1112, 10, -4 }, { 40182, 10, -4 }, { -1616, 10, -3 }, { 25899, 10, -4 }, { -43484, 10, -4 }, { -25917, 10, -4 }, { 16142, 10, -4 }, { -25917, 10, -4 }, { -33735, 10, -4 }, { -47823, 10, -4 }, { -43485, 10, -4 }, { -33735, 10, -4 }, { -3287, 10, -3 }, { -48561, 10, -4 }, { -16907, 10, -4 }, { -50686, 10, -4 }, { -30512, 10, -4 }, { -42014, 10, -4 }, { -8645, 10, -4 }, { -47693, 10, -4 }, { -37538, 10, -4 }, { 365, 10, -4 }, { -9392, 10, -4 }, { 788, 10, -3 }, { 8627, 10, -4 }, { -113, 10, -3 }, { 33414, 10, -4 }, { 25152, 10, -4 }, { 42424, 10, -4 }, { 32667, 10, -4 }, { 50686, 10, -4 }, { 43171, 10, -4 }, { 4093, 10, -3 }, { 49939, 10, -4 }, { -19872, 10, -4 }, { -23227, 10, -4 }, { -52671, 10, -4 }, { -52671, 10, -4 }, { -27553, 10, -4 }, { -54735, 10, -4 }, { -56715, 10, -4 }, { -24452, 10, -4 }, { -43394, 10, -4 }, { -51928, 10, -4 }, { -35688, 10, -4 }, { -14978, 10, -4 }, { 14213, 10, -4 }, { -1593, 10, -4 }, { 15679, 10, -4 }, { 27081, 10, -4 }, { 56272, 10, -4 }, { 36989, 10, -4 }, { 43635, 10, -4 }, { 49354, 10, -4 }, { 55062, 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, aromatic }, aid1 { 5, 5, 9, 11, 11, 12, 13, 14, 16, 17, 19, 19, 20, 22, 23, 24, 24, 27, 27, 29, 30, 31, 33 }, aid2 { 9, 14, 13, 12, 16, 17, 18, 18, 20, 21, 22, 23, 21, 25, 26, 25, 26, 29, 30, 31, 33, 34, 34 } } } } } }, 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 { 753, 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 3 }, { 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 3 }, { 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 '00000371E07B31000400000000000000000000000001600000003060 C0000580000000B1D400001F02100000000C0AC19E2C3EC093CC1000A803357754008280203507 2008D8213866D80860F2C1D791942108609600C8CD871889809E88000000021300001000000004 260000000000000000'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-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepi ne-5-carbonyl)phenyl]-5-fluoro-2-methyl-benzamide" }, { 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-[3-chloro-4-[6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepi n-5-yl(oxo)methyl]phenyl]-5-fluoro-2-methylbenzamide" }, { 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-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzo diazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide" }, { 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-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepi ne-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide" }, { 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-[3-chloranyl-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiaz epin-5-ylcarbonyl)phenyl]-5-fluoranyl-2-methyl-benzamide" }, { 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-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepi ne-5-carbonyl)phenyl]-5-fluoro-2-methyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-2 0-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-1 4H,15-16H2,1H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PPHTXRNHTVLQED-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 { 48, 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 "473.1306328" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H21ClFN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5= CC=CC=C53)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5= CC=CC=C53)Cl" }, { 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 { 543, 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 "473.1306328" } }, count { heavy-atom 34, 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 } } }