PC-Compounds ::= { { id { id cid 11102 }, 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 }, element { br, o, n, n, 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, 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 }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 38, 38, 38 }, aid2 { 35, 38, 7, 8, 10, 11, 13, 19, 22, 22, 31, 22, 32, 9, 39, 40, 13, 41, 42, 12, 43, 44, 45, 46, 47, 48, 49, 50, 14, 51, 52, 53, 54, 15, 55, 56, 16, 57, 58, 17, 59, 60, 18, 61, 62, 20, 63, 64, 25, 65, 66, 21, 67, 68, 23, 69, 70, 24, 71, 72, 26, 73, 74, 28, 29, 27, 75, 76, 30, 77, 78, 33, 79, 34, 80, 36, 81, 82, 37, 83, 37, 84, 35, 85, 35, 86, 87, 88, 89, 90, 91, 92, 93 }, order { single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 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 }, conformers { { x { { 93802, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 53671, 10, -4 }, { 43671, 10, -4 }, { 74651, 10, -4 }, { 3135, 10, -3 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 117953, 10, -4 }, { 1403, 10, -3 }, { 126613, 10, -4 }, { 135273, 10, -4 }, { 2269, 10, -3 }, { 143933, 10, -4 }, { 152594, 10, -4 }, { 1403, 10, -3 }, { 161254, 10, -4 }, { 169914, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 178574, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 187235, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 5904, 10, -3 }, { 56771, 10, -4 }, { 48301, 10, -4 }, { 38301, 10, -4 }, { 40571, 10, -4 }, { 4904, 10, -3 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 139948, 10, -4 }, { 147919, 10, -4 }, { 156579, 10, -4 }, { 148608, 10, -4 }, { 157269, 10, -4 }, { 165239, 10, -4 }, { 173899, 10, -4 }, { 165929, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 174589, 10, -4 }, { 18256, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 190335, 10, -4 }, { 192604, 10, -4 }, { 184135, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 0, 10, 0 }, { 35369, 10, -4 }, { 75369, 10, -4 }, { 80369, 10, -4 }, { 95369, 10, -4 }, { 95369, 10, -4 }, { 70369, 10, -4 }, { 80369, 10, -4 }, { 75369, 10, -4 }, { 8403, 10, -3 }, { 66709, 10, -4 }, { 70369, 10, -4 }, { 75369, 10, -4 }, { 75369, 10, -4 }, { 70369, 10, -4 }, { 75369, 10, -4 }, { 70369, 10, -4 }, { 75369, 10, -4 }, { 75369, 10, -4 }, { 70369, 10, -4 }, { 75369, 10, -4 }, { 90369, 10, -4 }, { 70369, 10, -4 }, { 75369, 10, -4 }, { 65369, 10, -4 }, { 70369, 10, -4 }, { 75369, 10, -4 }, { 60369, 10, -4 }, { 60369, 10, -4 }, { 70369, 10, -4 }, { 105369, 10, -4 }, { 105369, 10, -4 }, { 50369, 10, -4 }, { 50369, 10, -4 }, { 45369, 10, -4 }, { 75369, 10, -4 }, { 110369, 10, -4 }, { 30369, 10, -4 }, { 6562, 10, -3 }, { 6562, 10, -3 }, { 85119, 10, -4 }, { 85119, 10, -4 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 8093, 10, -3 }, { 89399, 10, -4 }, { 8713, 10, -3 }, { 69809, 10, -4 }, { 6134, 10, -3 }, { 63609, 10, -4 }, { 6562, 10, -3 }, { 6562, 10, -3 }, { 7062, 10, -3 }, { 7062, 10, -3 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 6562, 10, -3 }, { 6562, 10, -3 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 6562, 10, -3 }, { 6562, 10, -3 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 81195, 10, -4 }, { 74293, 10, -4 }, { 6562, 10, -3 }, { 6562, 10, -3 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 6562, 10, -3 }, { 6562, 10, -3 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 6562, 10, -3 }, { 6562, 10, -3 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 63469, 10, -4 }, { 63469, 10, -4 }, { 6562, 10, -3 }, { 6562, 10, -3 }, { 108469, 10, -4 }, { 108469, 10, -4 }, { 47269, 10, -4 }, { 47269, 10, -4 }, { 7, 10, 0 }, { 78469, 10, -4 }, { 80739, 10, -4 }, { 116569, 10, -4 }, { 35739, 10, -4 }, { 27269, 10, -4 }, { 25, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 25, 25, 28, 29, 31, 32, 33, 34 }, aid2 { 22, 31, 22, 32, 28, 29, 33, 34, 37, 37, 35, 35 } } } } } }, 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 { 515, 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 0 }, { 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 22 }, { 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 '00000371F07FA0000010000000000000000000000000000000003C40 0000000000000001C000001E00000000000C04C19A063F9697081400A002306764008288293122 A009D8203E6C988C6EA2C4F95B9434286CC013C8A82790D0820E20000000000000004000000000 000000000000000000'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 "hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino ]ethyl]-dimethyl-ammonium;bromide" }, { 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 "hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino ]ethyl]-dimethylammonium;bromide" }, { 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 "hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino] ethyl]-dimethylazanium;bromide" }, { 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 "hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino] ethyl]-dimethylazanium;bromide" }, { 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 "hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino ]ethyl]-dimethyl-azanium;bromide" }, { 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 "cetyl-dimethyl-[2-[p-anisyl(2-pyrimidyl)amino]ethyl]ammoni um;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-1 7-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19 -25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WBWDWFZTSDZAIG-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "590.35592" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H55BrN4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "591.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2 .[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2 .[Br-]" }, { 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 { 382, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "590.35592" } }, count { heavy-atom 38, 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 2, tautomers -1 } } }