PC-Compounds ::= { { id { id cid 70137944 }, 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 { i, i, cl, cl, f, f, f, 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, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 26, 27, 30, 30, 30, 32, 32, 33, 33, 33, 34, 35, 36, 37 }, aid2 { 34, 35, 21, 23, 29, 29, 29, 15, 17, 22, 28, 28, 31, 49, 31, 32, 52, 38, 18, 20, 18, 21, 28, 23, 24, 39, 25, 26, 29, 27, 41, 27, 30, 31, 40, 25, 26, 42, 43, 44, 45, 46, 47, 48, 34, 35, 36, 37, 38, 36, 37, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, triple, double, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 22, above 9, top 30, bottom 31, below 40, parity clockwise, 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 { { 71962, 10, -4 }, { 106603, 10, -4 }, { 51962, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 2732, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 20611, 10, -4 }, { 20611, 10, -4 }, { 34641, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 31541, 10, -4 }, { 4001, 10, -3 }, { 37741, 10, -4 }, { 11951, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 } }, y { { 7, 10, 0 }, { 7, 10, 0 }, { 431, 10, -2 }, { 731, 10, -2 }, { 1131, 10, -2 }, { 1031, 10, -2 }, { 1031, 10, -2 }, { 631, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 8, 10, 0 }, { 3, 10, 0 }, { 581, 10, -2 }, { 431, 10, -2 }, { 731, 10, -2 }, { 481, 10, -2 }, { 931, 10, -2 }, { 631, 10, -2 }, { 481, 10, -2 }, { 181, 10, -2 }, { 781, 10, -2 }, { 781, 10, -2 }, { 881, 10, -2 }, { 881, 10, -2 }, { 581, 10, -2 }, { 331, 10, -2 }, { 1031, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 7, 10, 0 }, { 5, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 45, 10, -1 }, { 212, 10, -2 }, { 693, 10, -2 }, { 75, 10, -1 }, { 912, 10, -2 }, { 912, 10, -2 }, { 612, 10, -2 }, { 7731, 10, -4 }, { 1, 10, 0 }, { 18469, 10, -4 }, { 0, 10, 0 }, { 519, 10, -2 }, { 519, 10, -2 }, { 831, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 22, 23, 24, 32, 32, 33, 33, 34, 35 }, aid2 { 18, 20, 18, 21, 23, 24, 25, 26, 27, 27, 9, 25, 26, 34, 35, 36, 37, 36, 37 } } } } } }, 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 { 721, 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 2 }, { 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 6 }, { 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 '00000371C07A39800603000000000000000000000000000000003060 C0000000000000015000001F02200800000C16A39832320E80000600980620D208022208002425 40088801460BC80DA63387371E827920A4C0110BBD8FCAC8308E20200120000108004040024000 021000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]be nzoyl]oxypropanoic acid;4-hydroxy-3,5-diiodo-benzonitrile" }, { 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 "(2S)-2-[[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]p henyl]-oxomethoxy]propanoic acid;4-hydroxy-3,5-diiodobenzonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phe noxy]benzoyl]oxypropanoic acid;4-hydroxy-3,5-diiodobenzonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]be nzoyl]oxypropanoic acid;4-hydroxy-3,5-diiodobenzonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;(2S)-2-[2- chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]carbonyloxypropanoi c acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]be nzoyl]oxypropionic acid;4-hydroxy-3,5-diiodo-benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H11Cl2F3O5.C7H3I2NO/c1-8(15(23)24)26-16(25)11- 7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;8-5-1-4(3-10)2-6(9)7(5)11 /h2-8H,1H3,(H,23,24);1-2,11H/t8-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MUHBMVALKVOFBZ-QRPNPIFTSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "792.82397" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H14Cl2F3I2NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "794.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)O)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C l.C1=C(C=C(C(=C1I)O)I)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H](C(=O)O)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F )Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N" }, { 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 { 117, 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 "792.82397" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }