PC-Compounds ::= { { id { id cid 70571135 }, 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 }, element { cl, f, f, f, o, o, o, o, o, o, o, n, 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 }, charge { { aid 10, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 22, 23, 23, 24, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 27, 27, 27, 15, 19, 21, 28, 26, 30, 21, 26, 12, 12, 14, 14, 17, 21, 16, 17, 18, 18, 26, 31, 32, 22, 23, 24, 25, 27, 24, 25, 33, 34, 35, 29, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 } }, y { { -2817, 10, -3 }, { -3317, 10, -3 }, { -3683, 10, -3 }, { -1951, 10, -3 }, { -817, 10, -3 }, { 1683, 10, -3 }, { 1683, 10, -3 }, { 3183, 10, -3 }, { 3183, 10, -3 }, { 3683, 10, -3 }, { 3683, 10, -3 }, { 3183, 10, -3 }, { 1683, 10, -3 }, { 2183, 10, -3 }, { 183, 10, -3 }, { 1683, 10, -3 }, { 683, 10, -3 }, { 683, 10, -3 }, { -1317, 10, -3 }, { -2317, 10, -3 }, { 2183, 10, -3 }, { -2317, 10, -3 }, { -817, 10, -3 }, { -2817, 10, -3 }, { -1317, 10, -3 }, { 2183, 10, -3 }, { -2817, 10, -3 }, { 2183, 10, -3 }, { 1683, 10, -3 }, { 2183, 10, -3 }, { 373, 10, -3 }, { 373, 10, -3 }, { -197, 10, -3 }, { -3437, 10, -3 }, { -1007, 10, -3 }, { 2658, 10, -3 }, { 2658, 10, -3 }, { 222, 10, -2 }, { 1373, 10, -3 }, { 11461, 10, -4 }, { 16461, 10, -4 }, { 2493, 10, -3 }, { 272, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 15, 16, 19, 19, 20, 20, 22, 23 }, aid2 { 14, 17, 16, 17, 18, 18, 22, 23, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 642, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07A39800400000000000000000000000000000000003060 00000000000000014000001F02040000000C0EA1983232CE80104400890224D24B008208002425 40288801064FCA0C263B85B79B8239A0E6C01108E9C7FAEE788E20400320000208004080064000 041000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "O3-ethyl O1-methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzene-1,3-dicarboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene-1,3 -dicarboxylic acid O3-ethyl ester O1-methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-O-ethyl 1-O-methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene-1,3-dicarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-O-ethyl 1-O-methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene-1,3-dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "O3-ethyl O1-methyl 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzene-1,3-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzene-1, 3-dicarboxylic acid O3-ethyl ester O1-methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H13ClF3NO7/c1-3-29-17(25)12-8-10(7-11(16(24)28 -2)15(12)23(26)27)30-14-5-4-9(6-13(14)19)18(20,21)22/h4-8H,3H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LXCJVHUDSMTMPZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 36, 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 "447.0332639" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H13ClF3NO7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CC(=CC(=C1[N+](=O)[O-])C(=O)OC)OC2=C(C=C(C=C2)C (F)(F)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CC(=CC(=C1[N+](=O)[O-])C(=O)OC)OC2=C(C=C(C=C2)C (F)(F)F)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.0332639" } }, count { heavy-atom 30, 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 } } }