PC-Compounds ::= { { id { id cid 69943876 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110 }, element { cl, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 43, 44, 44, 45, 45, 46, 46, 46, 47, 47, 47 }, aid2 { 37, 23, 31, 22, 28, 88, 28, 45, 110, 23, 29, 30, 30, 32, 10, 11, 48, 49, 12, 50, 51, 13, 52, 53, 14, 54, 55, 15, 56, 57, 16, 58, 59, 17, 60, 61, 18, 62, 63, 19, 64, 65, 21, 66, 67, 24, 68, 69, 22, 25, 26, 27, 28, 70, 71, 23, 72, 82, 83, 84, 73, 74, 75, 76, 77, 78, 79, 80, 81, 32, 85, 86, 33, 34, 87, 35, 89, 36, 90, 37, 91, 37, 92, 39, 40, 93, 94, 41, 95, 96, 43, 44, 42, 97, 46, 47, 98, 99, 100, 45, 101, 102, 103, 104, 105, 106, 107, 108, 109 }, order { single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 2, top 7, bottom 22, below 72, parity any, type tetrahedral }, planar { left 40, ltop 38, lbottom 43, right 44, rtop 101, rbottom 45, parity opposite, type planar } }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110 }, conformers { { x { { 53001, 10, -4 }, { 53001, 10, -4 }, { 70321, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 61661, 10, -4 }, { 66661, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 57331, 10, -4 }, { 91972, 10, -4 }, { 48671, 10, -4 }, { 100632, 10, -4 }, { 4001, 10, -3 }, { 109292, 10, -4 }, { 3135, 10, -3 }, { 117953, 10, -4 }, { 78982, 10, -4 }, { 2269, 10, -3 }, { 70321, 10, -4 }, { 61661, 10, -4 }, { 126613, 10, -4 }, { 87642, 10, -4 }, { 83982, 10, -4 }, { 73982, 10, -4 }, { 1403, 10, -3 }, { 53571, 10, -4 }, { 69751, 10, -4 }, { 53001, 10, -4 }, { 56661, 10, -4 }, { 61661, 10, -4 }, { 4434, 10, -3 }, { 61661, 10, -4 }, { 4434, 10, -3 }, { 53001, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 100632, 10, -4 }, { 91972, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 61661, 10, -4 }, { 90742, 10, -4 }, { 93011, 10, -4 }, { 84542, 10, -4 }, { 78612, 10, -4 }, { 87082, 10, -4 }, { 89351, 10, -4 }, { 79351, 10, -4 }, { 70882, 10, -4 }, { 68612, 10, -4 }, { 129713, 10, -4 }, { 131982, 10, -4 }, { 123513, 10, -4 }, { 47674, 10, -4 }, { 75648, 10, -4 }, { 53017, 10, -4 }, { 0, 10, 0 }, { 6703, 10, -3 }, { 38971, 10, -4 }, { 6703, 10, -3 }, { 38971, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 83312, 10, -4 }, { 51131, 10, -4 }, { 57331, 10, -4 }, { 63531, 10, -4 }, { 48671, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 103732, 10, -4 }, { 106002, 10, -4 }, { 97532, 10, -4 }, { 85772, 10, -4 }, { 91972, 10, -4 }, { 98172, 10, -4 }, { 25981, 10, -4 } }, y { { 0, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 157804, 10, -4 }, { 142804, 10, -4 }, { 116604, 10, -4 }, { 55, 10, -1 }, { 70388, 10, -4 }, { 157804, 10, -4 }, { 152804, 10, -4 }, { 152804, 10, -4 }, { 157804, 10, -4 }, { 157804, 10, -4 }, { 152804, 10, -4 }, { 152804, 10, -4 }, { 157804, 10, -4 }, { 157804, 10, -4 }, { 152804, 10, -4 }, { 152804, 10, -4 }, { 45, 10, -1 }, { 157804, 10, -4 }, { 4, 10, 0 }, { 45, 10, -1 }, { 157804, 10, -4 }, { 5, 10, 0 }, { 3634, 10, -3 }, { 5366, 10, -3 }, { 152804, 10, -4 }, { 60878, 10, -4 }, { 60878, 10, -4 }, { 3, 10, 0 }, { 70388, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 116604, 10, -4 }, { 111604, 10, -4 }, { 111604, 10, -4 }, { 116604, 10, -4 }, { 111604, 10, -4 }, { 101604, 10, -4 }, { 116604, 10, -4 }, { 111604, 10, -4 }, { 116604, 10, -4 }, { 101604, 10, -4 }, { 162554, 10, -4 }, { 162554, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 162554, 10, -4 }, { 162554, 10, -4 }, { 162554, 10, -4 }, { 162554, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 162554, 10, -4 }, { 162554, 10, -4 }, { 162554, 10, -4 }, { 162554, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 148055, 10, -4 }, { 162554, 10, -4 }, { 162554, 10, -4 }, { 388, 10, -2 }, { 44631, 10, -4 }, { 531, 10, -2 }, { 55369, 10, -4 }, { 3324, 10, -3 }, { 3097, 10, -3 }, { 3944, 10, -3 }, { 5676, 10, -3 }, { 5903, 10, -3 }, { 5056, 10, -3 }, { 152435, 10, -4 }, { 160904, 10, -4 }, { 163174, 10, -4 }, { 58962, 10, -4 }, { 58962, 10, -4 }, { 75404, 10, -4 }, { 154704, 10, -4 }, { 281, 10, -2 }, { 281, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 121354, 10, -4 }, { 121354, 10, -4 }, { 106855, 10, -4 }, { 106855, 10, -4 }, { 122804, 10, -4 }, { 101604, 10, -4 }, { 95404, 10, -4 }, { 101604, 10, -4 }, { 122804, 10, -4 }, { 106855, 10, -4 }, { 106855, 10, -4 }, { 111235, 10, -4 }, { 119704, 10, -4 }, { 121974, 10, -4 }, { 101604, 10, -4 }, { 95404, 10, -4 }, { 101604, 10, -4 }, { 113504, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 23, 29, 31, 31, 33, 34, 35, 36 }, aid2 { 29, 30, 30, 32, 22, 32, 33, 34, 35, 36, 37, 37 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 64, 10, 1 } }, { 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 6 }, { 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 21 }, { 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 '00000371F07F38000400000000000000000000000001600000003000 0000000000000001C000001E02000800000E06E192263F9E970C1600A802B0F76C0202882D3137 A009C801DE3A888C7E3285BB3E9E7820ACC01388B82788C8A08900200000000000000040000000 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-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-o ne;(2E)-3,7-dimethylocta-2,6-dien-1-ol;tetradecanoic acid" }, { 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-(4-chlorophenoxy)-1-(1-imidazolyl)-3,3-dimethyl-2-butano ne;(2E)-3,7-dimethyl-1-octa-2,6-dienol;tetradecanoic acid" }, { 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-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-on e;(2E)-3,7-dimethylocta-2,6-dien-1-ol;tetradecanoic acid" }, { 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-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-on e;(2E)-3,7-dimethylocta-2,6-dien-1-ol;tetradecanoic acid" }, { 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-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan- 2-one;(2E)-3,7-dimethylocta-2,6-dien-1-ol;tetradecanoic acid" }, { 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-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-o ne;(2E)-3,7-dimethylocta-2,6-dien-1-ol;myristic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H17ClN2O2.C14H28O2.C10H18O/c1-15(2,3)13(19)14( 18-9-8-17-10-18)20-12-6-4-11(16)5-7-12;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16; 1-9(2)5-4-6-10(3)7-8-11/h4-10,14H,1-3H3;2-13H2,1H3,(H,15,16);5,7,11H,4,6,8H2,1 -3H3/b;;10-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSIAHGAPQWMKQT-MYSFTLDESA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "674.4425508" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H63ClN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "675.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCC(=O)O.CC(=CCCC(=CCO)C)C.CC(C)(C)C(=O)C(N1C=C N=C1)OC2=CC=C(C=C2)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCC(=O)O.CC(=CCC/C(=C/CO)/C)C.CC(C)(C)C(=O)C(N1 C=CN=C1)OC2=CC=C(C=C2)Cl" }, { 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 { 102, 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 "674.4425508" } }, count { heavy-atom 47, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }