PC-Compounds ::= { { id { id cid 70577556 }, 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 { cl, cl, f, f, f, o, o, o, o, o, 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 }, charge { { aid 9, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 33 }, aid2 { 15, 30, 34, 34, 34, 12, 19, 22, 28, 19, 11, 11, 20, 13, 15, 35, 14, 36, 37, 17, 18, 38, 39, 19, 20, 21, 23, 40, 24, 41, 25, 22, 42, 26, 27, 43, 27, 44, 26, 45, 46, 47, 30, 31, 32, 33, 34, 32, 33, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 15, 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 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 } }, y { { 45, 10, -1 }, { -25, 10, -1 }, { -65, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { 2, 10, 0 }, { -15, 10, -1 }, { 2, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { 6, 10, 0 }, { 6, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { 65, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { 269, 10, -2 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 469, 10, -2 }, { 469, 10, -2 }, { 31, 10, -2 }, { 631, 10, -2 }, { 631, 10, -2 }, { -131, 10, -2 }, { -212, 10, -2 }, { 712, 10, -2 }, { -269, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 14, 14, 16, 16, 17, 18, 20, 21, 22, 23, 24, 25, 28, 28, 29, 29, 30, 31 }, aid2 { 13, 17, 18, 20, 21, 23, 24, 25, 22, 26, 27, 27, 26, 30, 31, 32, 33, 32, 33 } } } } } }, 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 { 687, 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 8 }, { 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 '00000371E07A39800600000000000000000000000000000000003060 C0000000000000015000001F02040000000C1FA1987230CE80104400890224D24B008208002427 40288801066FCA0C263B85B79B8239A0E6C01108E9C7FAC8B08E20400120000208004080024000 041000000000000000'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 "(1-benzyl-2-chloro-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate" }, { 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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-chloro-3-phenylpropan-2-yl) ester" }, { 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 "(1-chloro-3-phenylpropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate" }, { 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 "(1-chloro-3-phenylpropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate" }, { 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 "(1-chloranyl-3-phenyl-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate" }, { 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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (1-benzyl-2-chloro-ethyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H16Cl2F3NO5/c24-13-17(10-14-4-2-1-3-5-14)34-22 (30)18-12-16(7-8-20(18)29(31)32)33-21-9-6-15(11-19(21)25)23(26,27)28/h1-9,11-1 2,17H,10,13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YKQLTCOXQZJSNS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 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 "513.0357625" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H16Cl2F3NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "514.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC(CCl)OC(=O)C2=C(C=CC(=C2)OC3=C(C=C(C=C3)C(F )(F)F)Cl)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC(CCl)OC(=O)C2=C(C=CC(=C2)OC3=C(C=C(C=C3)C(F )(F)F)Cl)[N+](=O)[O-]" }, { 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 { 814, 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 "513.0357625" } }, count { heavy-atom 34, 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 } } }