PC-Compounds ::= { { id { id cid 1103487 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 25, 27, 27, 27 }, aid2 { 10, 22, 23, 27, 21, 26, 6, 21, 43, 26, 44, 8, 9, 15, 13, 16, 10, 28, 14, 12, 17, 18, 21, 29, 30, 14, 31, 32, 19, 33, 20, 34, 24, 35, 25, 36, 20, 37, 38, 26, 39, 40, 24, 25, 41, 42, 45, 46, 47 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 115263, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 150183, 10, -4 }, { 150183, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 159244, 10, -4 }, { 159244, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 132583, 10, -4 }, { 118554, 10, -4 }, { 150111, 10, -4 }, { 150111, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 164601, 10, -4 }, { 164601, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -5173, 10, -4 }, { 14827, 10, -4 }, { 9827, 10, -4 }, { -15173, 10, -4 }, { -5173, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { 9827, 10, -4 }, { -5173, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { -5173, 10, -4 }, { 14827, 10, -4 }, { 9827, 10, -4 }, { -552, 10, -3 }, { 15173, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -381, 10, -4 }, { 10035, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { 9827, 10, -4 }, { -173, 10, -4 }, { 14827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -11373, 10, -4 }, { -9923, 10, -4 }, { -9923, 10, -4 }, { 21027, 10, -4 }, { 12927, 10, -4 }, { -1172, 10, -3 }, { 21373, 10, -4 }, { -11373, 10, -4 }, { 12927, 10, -4 }, { -3502, 10, -4 }, { 13156, 10, -4 }, { 4576, 10, -4 }, { 4576, 10, -4 }, { -3273, 10, -4 }, { 21027, 10, -4 }, { -11373, 10, -4 }, { 6027, 10, -4 }, { 15196, 10, -4 }, { 6727, 10, -4 }, { 4457, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 9, 10, 11, 11, 13, 15, 16, 17, 18, 19, 23, 23 }, aid2 { 8, 9, 15, 13, 16, 10, 14, 17, 18, 14, 19, 20, 24, 25, 20, 24, 25 } } } } } }, 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 { 491, 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 4 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 C0000000000000C15400001E00180000000C04A198023206C06204008802215210020208002020 021AA8014608880E263284B51F833820A4D01108A80798C8B08EA0000100001000004000020000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-methoxyphenyl)-N '-[2-(2-naphthyloxy)acetyl]acetohydrazide" }, { 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 "2-(4-methoxyphenyl)-N '-[2-(2-naphthalenyloxy)-1-oxoethyl]acetohydrazide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-methoxyphenyl)-N'-(2-naphthalen-2-yloxyac etyl)acetohydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-methoxyphenyl)-N '-(2-naphthalen-2-yloxyacetyl)acetohydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-methoxyphenyl)-N '-(2-naphthalen-2-yloxyethanoyl)ethanehydrazide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-methoxyphenyl)-N '-[2-(2-naphthoxy)acetyl]acetohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H20N2O4/c1-26-18-9-6-15(7-10-18)12-20(24)22-23 -21(25)14-27-19-11-8-16-4-2-3-5-17(16)13-19/h2-11,13H,12,14H2,1H3,(H,22,24)(H, 23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VPRQINYOEFXPHA-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 { 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 "364.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)CC(=O)NNC(=O)COC2=CC3=CC=CC=C3C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)CC(=O)NNC(=O)COC2=CC3=CC=CC=C3C=C2" }, { 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 { 767, 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 "364.14230712" } }, count { heavy-atom 27, 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 } } }