PC-Compounds ::= { { id { id cid 68374597 }, 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, n, n, 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, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26 }, aid2 { 9, 10, 17, 7, 7, 26, 48, 17, 20, 41, 11, 10, 13, 27, 28, 11, 12, 29, 30, 14, 15, 18, 19, 31, 32, 16, 17, 16, 33, 34, 35, 36, 37, 38, 39, 40, 22, 23, 24, 25, 26, 24, 42, 25, 43, 44, 45, 46, 47 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 { { 111972, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 129292, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 137953, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 146613, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 133278, 10, -4 }, { 125307, 10, -4 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 133967, 10, -4 }, { 141938, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 108872, 10, -4 }, { 117341, 10, -4 }, { 115072, 10, -4 }, { 149713, 10, -4 }, { 151982, 10, -4 }, { 143513, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 2, 10, 0 } }, y { { 25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -237, 10, -2 }, { -156, 10, -2 }, { -22869, 10, -4 }, { -206, 10, -2 }, { -12131, 10, -4 }, { -2869, 10, -4 }, { 56, 10, -2 }, { 7869, 10, -4 }, { -87, 10, -2 }, { -87, 10, -2 }, { 156, 10, -2 }, { -6, 10, -2 }, { 237, 10, -2 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 156, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 12, 14, 15, 20, 20, 21, 21, 22, 23 }, aid2 { 11, 12, 14, 15, 16, 16, 22, 23, 24, 25, 24, 25 } } } } } }, 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 { 459, 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 5 }, { 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 2 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 00000000000000014000001E00140800000C0CA1980232C682D046008902255253008208002522 00288801056CCA0E363AC4F59B8779A8E4D451C8F9C7BAD8338E48000140000A10009000028000 142000000000000000'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 "3-butoxy-N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitro-benz amide" }, { 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 "3-butoxy-N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenza mide" }, { 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 "3-butoxy-N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nit robenzamide" }, { 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 "3-butoxy-N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenza mide" }, { 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 "3-butoxy-N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitro-benz amide" }, { 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 "3-butoxy-4-methyl-N-(4-methylolphenyl)-2-nitro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N2O5/c1-3-4-11-26-18-13(2)5-10-16(17(18)21( 24)25)19(23)20-15-8-6-14(12-22)7-9-15/h5-10,22H,3-4,11-12H2,1-2H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FLAJDVLCPSAPHJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "358.15287181" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC1=C(C=CC(=C1[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)CO)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC1=C(C=CC(=C1[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)CO)C" }, { 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 { 104, 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 "358.15287181" } }, count { heavy-atom 26, 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 } } }