PC-Compounds ::= { { id { id cid 2961810 }, 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 }, element { cl, f, f, 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, c, 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, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32 }, aid2 { 30, 33, 33, 33, 19, 22, 18, 20, 12, 13, 14, 18, 20, 21, 19, 23, 15, 16, 19, 34, 17, 18, 35, 15, 36, 37, 16, 38, 39, 40, 41, 42, 43, 20, 44, 45, 24, 25, 23, 26, 27, 28, 46, 29, 47, 31, 48, 32, 49, 30, 33, 30, 50, 32, 51, 52 }, order { single, single, single, single, single, single, double, double, 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, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 8, top 17, bottom 18, below 35, parity any, type tetrahedral } }, 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 }, conformers { { x { { 140368, 10, -4 }, { 151594, 10, -4 }, { 138391, 10, -4 }, { 146526, 10, -4 }, { 46783, 10, -4 }, { 95406, 10, -4 }, { 116097, 10, -4 }, { 82619, 10, -4 }, { 108007, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 98497, 10, -4 }, { 98497, 10, -4 }, { 52619, 10, -4 }, { 108007, 10, -4 }, { 116097, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 125233, 10, -4 }, { 115052, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 133323, 10, -4 }, { 123142, 10, -4 }, { 132278, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 142458, 10, -4 }, { 59519, 10, -4 }, { 89804, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 93127, 10, -4 }, { 101018, 10, -4 }, { 125881, 10, -4 }, { 109388, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 122494, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 19695, 10, -4 }, { -4263, 10, -4 }, { -9331, 10, -4 }, { 894, 10, -3 }, { -769, 10, -4 }, { 8784, 10, -4 }, { -19695, 10, -4 }, { -8817, 10, -4 }, { -3817, 10, -4 }, { -16864, 10, -4 }, { -8817, 10, -4 }, { -8817, 10, -4 }, { -157, 10, -4 }, { -17477, 10, -4 }, { -157, 10, -4 }, { -17477, 10, -4 }, { -16907, 10, -4 }, { -727, 10, -4 }, { -8817, 10, -4 }, { -13817, 10, -4 }, { 2061, 10, -4 }, { -3817, 10, -4 }, { -13817, 10, -4 }, { -2006, 10, -4 }, { 12006, 10, -4 }, { 1183, 10, -4 }, { -18817, 10, -4 }, { 3872, 10, -4 }, { 17884, 10, -4 }, { 13817, 10, -4 }, { -3817, 10, -4 }, { -13817, 10, -4 }, { -196, 10, -4 }, { -3447, 10, -4 }, { -3293, 10, -4 }, { 1964, 10, -4 }, { 5949, 10, -4 }, { -23583, 10, -4 }, { -19598, 10, -4 }, { 5949, 10, -4 }, { 1964, 10, -4 }, { -19598, 10, -4 }, { -23583, 10, -4 }, { -20007, 10, -4 }, { -22571, 10, -4 }, { -8172, 10, -4 }, { 14528, 10, -4 }, { 7383, 10, -4 }, { -25017, 10, -4 }, { 2405, 10, -3 }, { -717, 10, -4 }, { -16917, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 10, 10, 12, 21, 21, 22, 22, 23, 24, 25, 26, 27, 28, 29, 31 }, aid2 { 19, 22, 19, 23, 8, 24, 25, 23, 26, 27, 28, 29, 31, 32, 30, 30, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 761, 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 8 }, { 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 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07B3180040000000000000000000000000162C000003C60 8000000000005801F400001F02000000000D2EC19E3430C6B3081440A803A57254048288202F67 20089821BF6ED80E66BAC5F7BB9F3928E4C431D8E987BDC8000E00004040000110000000808000 022000000000000000'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 "3-[4-(1,3-benzoxazol-2-yl)-1-piperidyl]-1-[4-chloro-3-(tri fluoromethyl)phenyl]pyrrolidine-2,5-dione" }, { 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 "3-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-1-[4-chloro-3-(t rifluoromethyl)phenyl]pyrrolidine-2,5-dione" }, { 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 "3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-[4-chloro-3-(t rifluoromethyl)phenyl]pyrrolidine-2,5-dione" }, { 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 "3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-[4-chloro-3-(t rifluoromethyl)phenyl]pyrrolidine-2,5-dione" }, { 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 "3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-[4-chloranyl-3 -(trifluoromethyl)phenyl]pyrrolidine-2,5-dione" }, { 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 "3-[4-(1,3-benzoxazol-2-yl)piperidino]-1-[4-chloro-3-(trifl uoromethyl)phenyl]pyrrolidine-2,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H19ClF3N3O3/c24-16-6-5-14(11-15(16)23(25,26)27 )30-20(31)12-18(22(30)32)29-9-7-13(8-10-29)21-28-17-3-1-2-4-19(17)33-21/h1-6,1 1,13,18H,7-10,12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZXPQRKASESPIBB-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 { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.1067037" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19ClF3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.9" }, { 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=CC=CC=C3O2)C4CC(=O)N(C4=O)C5=CC(=C(C=C5)Cl )C(F)(F)F" }, { 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=CC=CC=C3O2)C4CC(=O)N(C4=O)C5=CC(=C(C=C5)Cl )C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 666, 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 "477.1067037" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }