PC-Compounds ::= { { id { id cid 60336243 }, 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 }, 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, h, h, 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 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 13, 17, 14, 6, 6, 7, 11, 14, 26, 8, 13, 27, 9, 28, 29, 10, 30, 31, 12, 32, 33, 12, 34, 35, 36, 37, 15, 16, 18, 38, 19, 39, 40, 18, 20, 41, 21, 22, 23, 42, 43, 24, 44, 25, 45, 46, 47, 48, 26, 49, 26, 50 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 13, below 27, parity any, 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 }, conformers { { x { { 41701, 10, -4 }, { 4942, 10, -3 }, { 75401, 10, -4 }, { 5808, 10, -3 }, { 5808, 10, -3 }, { 66741, 10, -4 }, { 49071, 10, -4 }, { 46846, 10, -4 }, { 5308, 10, -3 }, { 6308, 10, -3 }, { 6709, 10, -3 }, { 69315, 10, -4 }, { 41252, 10, -4 }, { 5808, 10, -3 }, { 31613, 10, -4 }, { 66741, 10, -4 }, { 32339, 10, -4 }, { 26104, 10, -4 }, { 66741, 10, -4 }, { 29678, 10, -4 }, { 75401, 10, -4 }, { 5808, 10, -3 }, { 2, 10, 0 }, { 75401, 10, -4 }, { 5808, 10, -3 }, { 66741, 10, -4 }, { 43219, 10, -4 }, { 4298, 10, -3 }, { 41259, 10, -4 }, { 5446, 10, -3 }, { 47494, 10, -4 }, { 68666, 10, -4 }, { 61701, 10, -4 }, { 6847, 10, -3 }, { 7329, 10, -3 }, { 74901, 10, -4 }, { 73181, 10, -4 }, { 29434, 10, -4 }, { 72846, 10, -4 }, { 68861, 10, -4 }, { 1991, 10, -3 }, { 30173, 10, -4 }, { 3585, 10, -3 }, { 8077, 10, -3 }, { 52711, 10, -4 }, { 1844, 10, -3 }, { 13999, 10, -4 }, { 2156, 10, -3 }, { 8077, 10, -3 }, { 52711, 10, -4 } }, y { { 7161, 10, -4 }, { 4047, 10, -4 }, { -40953, 10, -4 }, { -40953, 10, -4 }, { 19047, 10, -4 }, { -35953, 10, -4 }, { 23386, 10, -4 }, { 33135, 10, -4 }, { 40953, 10, -4 }, { 40953, 10, -4 }, { 23386, 10, -4 }, { 33135, 10, -4 }, { 17151, 10, -4 }, { 9047, 10, -4 }, { 19811, 10, -4 }, { 4047, 10, -4 }, { 3647, 10, -4 }, { 11465, 10, -4 }, { -5953, 10, -4 }, { -5993, 10, -4 }, { -10953, 10, -4 }, { -10953, 10, -4 }, { -8508, 10, -4 }, { -20953, 10, -4 }, { -20953, 10, -4 }, { -25953, 10, -4 }, { 25433, 10, -4 }, { 37982, 10, -4 }, { 30445, 10, -4 }, { 46998, 10, -4 }, { 43643, 10, -4 }, { 43643, 10, -4 }, { 46998, 10, -4 }, { 17341, 10, -4 }, { 23386, 10, -4 }, { 30445, 10, -4 }, { 37982, 10, -4 }, { 25616, 10, -4 }, { 297, 10, -3 }, { 9873, 10, -4 }, { 11187, 10, -4 }, { -12173, 10, -4 }, { -6579, 10, -4 }, { -7853, 10, -4 }, { -7853, 10, -4 }, { -2508, 10, -4 }, { -10068, 10, -4 }, { -14509, 10, -4 }, { -24053, 10, -4 }, { -24053, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 13, 15, 17, 19, 19, 21, 22, 24, 25 }, aid2 { 13, 17, 13, 15, 18, 18, 21, 22, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 485, 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 4 }, { 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 0 }, { 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 4 }, { 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 '00000371E07B38000000000000000000000000000001200000003000 0000058000000001C000001E00040000000C2CC1980432C4831044408902A55253008208002422 002888018E6CCA0E263284B5BB873928E4C61198E98798D9A39E08000000000000001000000000 000000000000000000'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 "1-[2-(5-ethyl-2-furyl)azepan-1-yl]-2-(4-nitrophenyl)ethano ne" }, { 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 "1-[2-(5-ethyl-2-furanyl)-1-azepanyl]-2-(4-nitrophenyl)etha none" }, { 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 "1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)etha none" }, { 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 "1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)etha none" }, { 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 "1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)etha none" }, { 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 "1-[2-(5-ethyl-2-furyl)azepan-1-yl]-2-(4-nitrophenyl)ethano ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H24N2O4/c1-2-17-11-12-19(26-17)18-6-4-3-5-13-2 1(18)20(23)14-15-7-9-16(10-8-15)22(24)25/h7-12,18H,2-6,13-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPZFWUYQLWJNEP-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 { 38, 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 "356.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(O1)C2CCCCCN2C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(O1)C2CCCCCN2C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]" }, { 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 { 793, 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 "356.17360725" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }