PC-Compounds ::= { { id { id cid 1287749 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 10, 13, 23, 30, 15, 17, 8, 8, 9, 17, 34, 25, 11, 16, 11, 18, 31, 15, 20, 21, 15, 32, 33, 17, 22, 24, 19, 35, 19, 36, 38, 23, 37, 26, 39, 25, 40, 27, 28, 41, 29, 27, 42, 43, 29, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, double, 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, 44, 45, 46, 47, 48 }, conformers { { x { { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 23291, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { 1, 10, 0 }, { 55, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -65, 10, -1 }, { -5, 10, 0 }, { -2, 10, 0 }, { -55, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { -4, 10, 0 }, { 5, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { -5, 10, 0 }, { -55, 10, -1 }, { 65, 10, -1 }, { -81, 10, -2 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -231, 10, -2 }, { -81, 10, -2 }, { 162, 10, -2 }, { 369, 10, -2 }, { 81, 10, -2 }, { 369, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { 531, 10, -2 }, { 612, 10, -2 }, { -531, 10, -2 }, { -612, 10, -2 }, { 65, 10, -1 }, { 712, 10, -2 }, { 65, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 12, 14, 14, 16, 18, 20, 21, 22, 23, 24, 25, 26, 28 }, aid2 { 11, 16, 11, 18, 20, 21, 22, 24, 19, 19, 23, 26, 25, 27, 28, 29, 27, 29 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 607, 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 6 }, { 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 1 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 C0000000000000015000001E00140000000C0CA1980232C682D044008902A55253028208002522 00288801466CCA0C2632C4B59F863928E6D419C8E9879EF8BF8E00000142000000000000028400 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[2-(3-methoxyphenyl)-2-oxo-ethoxy]phenyl]-3-nitro-ben zamide" }, { 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 "N-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nitrobenza mide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nit robenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nitrobenza mide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[2-(3-methoxyphenyl)-2-oxidanylidene-ethoxy]phenyl]-3 -nitro-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[2-keto-2-(3-methoxyphenyl)ethoxy]phenyl]-3-nitro-ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H18N2O6/c1-29-19-9-3-5-15(12-19)21(25)14-30-20 -10-4-7-17(13-20)23-22(26)16-6-2-8-18(11-16)24(27)28/h2-13H,14H2,1H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AHQFAZSZCZGVNZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 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 "406.11648630" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H18N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC(=C1)C(=O)COC2=CC=CC(=C2)NC(=O)C3=CC(=CC=C3)[N+] (=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC(=C1)C(=O)COC2=CC=CC(=C2)NC(=O)C3=CC(=CC=C3)[N+] (=O)[O-]" }, { 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 { 11, 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 "406.11648630" } }, 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 } } }