PC-Compounds ::= { { id { id cid 170365 }, 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 }, element { o, o, o, o, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 19, 20, 21, 21, 21, 22 }, aid2 { 15, 39, 18, 41, 7, 7, 17, 20, 21, 17, 22, 20, 9, 11, 12, 13, 14, 16, 14, 15, 18, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 17, 33, 19, 34, 19, 35, 22, 36, 37, 38, 40 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 10, bottom 17, below 33, 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 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 7619, 10, -3 }, { 60366, 10, -4 }, { 52395, 10, -4 }, { 60486, 10, -4 }, { 66244, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 62177, 10, -4 }, { 44964, 10, -4 }, { 67177, 10, -4 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 49641, 10, -4 }, { 5191, 10, -3 }, { 6038, 10, -3 }, { 7038, 10, -3 }, { 6811, 10, -3 }, { 59641, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 49113, 10, -4 }, { 40357, 10, -4 }, { 40815, 10, -4 }, { 3403, 10, -3 }, { 73343, 10, -4 }, { 2, 10, 0 } }, y { { 7205, 10, -4 }, { -7795, 10, -4 }, { 2941, 10, -3 }, { 36455, 10, -4 }, { 1715, 10, -3 }, { 3138, 10, -4 }, { 28365, 10, -4 }, { -27795, 10, -4 }, { -22795, 10, -4 }, { -7795, 10, -4 }, { -32795, 10, -4 }, { -36455, 10, -4 }, { -19135, 10, -4 }, { -12795, 10, -4 }, { 2205, 10, -4 }, { -27795, 10, -4 }, { 7205, 10, -4 }, { -12795, 10, -4 }, { -22795, 10, -4 }, { 1923, 10, -3 }, { 23842, 10, -4 }, { 10569, 10, -4 }, { -38164, 10, -4 }, { -35895, 10, -4 }, { -27426, 10, -4 }, { -33355, 10, -4 }, { -41824, 10, -4 }, { -39555, 10, -4 }, { -22235, 10, -4 }, { -13765, 10, -4 }, { -16035, 10, -4 }, { -9695, 10, -4 }, { 8405, 10, -4 }, { -33995, 10, -4 }, { -25895, 10, -4 }, { 28449, 10, -4 }, { 2799, 10, -3 }, { 19234, 10, -4 }, { 13405, 10, -4 }, { 9921, 10, -4 }, { -10895, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 9, 10, 10, 15, 16, 18, 20 }, aid2 { 17, 20, 17, 22, 14, 16, 14, 18, 1, 19, 19, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 407, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371E07338000000000000000000000000000001600000003000 0000000000000001C000001E00040800000E14E19B063FB6971C5200A1023267670402802D3132 A029C8003E388A8A7F228299139470002DC093989827B0C0F00FA0000200000800004000040000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-tert-butyl-2-[hydroxy-(1-methyl-5-nitro-imidazol-2-yl)me thyl]phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-tert-butyl-2-[hydroxy-(1-methyl-5-nitro-2-imidazolyl)met hyl]phenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-tert-butyl-2-[hydroxy-(1-methyl-5-nitroimidazol-2 -yl)methyl]phenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-tert-butyl-2-[hydroxy-(1-methyl-5-nitroimidazol-2-yl)met hyl]phenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-tert-butyl-2-[(1-methyl-5-nitro-imidazol-2-yl)-oxidanyl- methyl]phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-tert-butyl-2-[hydroxy-(1-methyl-5-nitro-imidazol-2-yl)me thyl]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14- 16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DBOZSKOENGSGEJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.13755610" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H19N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1=CC(=C(C=C1)O)C(C2=NC=C(N2C)[N+](=O)[O-])O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1=CC(=C(C=C1)O)C(C2=NC=C(N2C)[N+](=O)[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 "2021.10.14" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.13755610" } }, count { heavy-atom 22, 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 } } }