PC-Compounds ::= { { id { id cid 177977 }, 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 }, element { s, o, o, o, o, 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, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 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, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 41 }, aid2 { 3, 4, 5, 35, 24, 97, 9, 10, 12, 13, 18, 24, 70, 32, 33, 34, 11, 42, 43, 15, 44, 45, 14, 46, 47, 48, 49, 50, 51, 52, 53, 16, 54, 55, 18, 56, 57, 17, 58, 59, 19, 60, 61, 62, 63, 20, 64, 65, 21, 66, 67, 22, 68, 69, 23, 71, 72, 25, 73, 74, 26, 27, 75, 76, 28, 29, 77, 78, 79, 30, 80, 31, 81, 32, 82, 32, 83, 84, 85, 86, 87, 88, 89, 37, 38, 39, 40, 41, 39, 90, 40, 91, 92, 93, 94, 95, 96 }, order { single, double, double, 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, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 94, 95, 96, 97 }, conformers { { x { { 132202, 10, -4 }, { 5369, 10, -4 }, { 132202, 10, -4 }, { 142202, 10, -4 }, { 122202, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 3501, 10, -3 }, { 4501, 10, -3 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 1403, 10, -3 }, { 91972, 10, -4 }, { 1403, 10, -3 }, { 91972, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 132202, 10, -4 }, { 132202, 10, -4 }, { 123541, 10, -4 }, { 140862, 10, -4 }, { 123541, 10, -4 }, { 140862, 10, -4 }, { 132202, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 4655, 10, -3 }, { 42565, 10, -4 }, { 4038, 10, -3 }, { 3191, 10, -3 }, { 29641, 10, -4 }, { 39641, 10, -4 }, { 4811, 10, -3 }, { 5038, 10, -3 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 68112, 10, -4 }, { 72097, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 63871, 10, -4 }, { 59885, 10, -4 }, { 76772, 10, -4 }, { 80757, 10, -4 }, { 72531, 10, -4 }, { 68546, 10, -4 }, { 28059, 10, -4 }, { 85432, 10, -4 }, { 89417, 10, -4 }, { 81191, 10, -4 }, { 77206, 10, -4 }, { 94092, 10, -4 }, { 98078, 10, -4 }, { 98172, 10, -4 }, { 91972, 10, -4 }, { 85772, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 28059, 10, -4 }, { 2579, 10, -3 }, { 118172, 10, -4 }, { 146231, 10, -4 }, { 118172, 10, -4 }, { 146231, 10, -4 }, { 126002, 10, -4 }, { 132202, 10, -4 }, { 138402, 10, -4 }, { 137571, 10, -4 } }, y { { 107335, 10, -4 }, { 55369, 10, -4 }, { 117335, 10, -4 }, { 107335, 10, -4 }, { 107335, 10, -4 }, { 85369, 10, -4 }, { 55369, 10, -4 }, { 10369, 10, -4 }, { 90369, 10, -4 }, { 80369, 10, -4 }, { 100369, 10, -4 }, { 9403, 10, -3 }, { 76709, 10, -4 }, { 105369, 10, -4 }, { 70369, 10, -4 }, { 115369, 10, -4 }, { 120369, 10, -4 }, { 65369, 10, -4 }, { 130369, 10, -4 }, { 135369, 10, -4 }, { 145369, 10, -4 }, { 150369, 10, -4 }, { 160369, 10, -4 }, { 50369, 10, -4 }, { 165369, 10, -4 }, { 40369, 10, -4 }, { 175369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 20369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 97335, 10, -4 }, { 77335, 10, -4 }, { 92335, 10, -4 }, { 92335, 10, -4 }, { 82335, 10, -4 }, { 82335, 10, -4 }, { 67335, 10, -4 }, { 84543, 10, -4 }, { 91446, 10, -4 }, { 86195, 10, -4 }, { 79293, 10, -4 }, { 106195, 10, -4 }, { 99293, 10, -4 }, { 9713, 10, -3 }, { 99399, 10, -4 }, { 9093, 10, -3 }, { 73609, 10, -4 }, { 7134, 10, -3 }, { 79809, 10, -4 }, { 99543, 10, -4 }, { 106446, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 121195, 10, -4 }, { 114293, 10, -4 }, { 114543, 10, -4 }, { 121446, 10, -4 }, { 71195, 10, -4 }, { 64293, 10, -4 }, { 136195, 10, -4 }, { 129293, 10, -4 }, { 129543, 10, -4 }, { 136446, 10, -4 }, { 151195, 10, -4 }, { 144293, 10, -4 }, { 52269, 10, -4 }, { 144543, 10, -4 }, { 151446, 10, -4 }, { 166195, 10, -4 }, { 159293, 10, -4 }, { 159543, 10, -4 }, { 166446, 10, -4 }, { 175369, 10, -4 }, { 181569, 10, -4 }, { 175369, 10, -4 }, { 38469, 10, -4 }, { 38469, 10, -4 }, { 22269, 10, -4 }, { 22269, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 95435, 10, -4 }, { 95435, 10, -4 }, { 79235, 10, -4 }, { 79235, 10, -4 }, { 67335, 10, -4 }, { 61135, 10, -4 }, { 67335, 10, -4 }, { 120435, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 26, 26, 28, 29, 30, 31, 35, 35, 36, 36, 37, 38 }, aid2 { 28, 29, 30, 31, 32, 32, 37, 38, 39, 40, 39, 40 } } } } } }, charge 1, 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 { 634, 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 18 }, { 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 '00000371F07F38004000000000000000000000000000000000003060 00000000000000014000001E04100800000C08C1D80432C183C00082880225525070C200402502 000888990864C8082032C0D591842108609600C8C9871889809E18000000000000003000000000 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 "3-[[4-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethyl -ammonium;4-methylbenzenesulfonic acid" }, { 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 "3-[[[4-(dimethylamino)phenyl]-oxomethyl]amino]propyl-dodec yl-dimethylammonium;4-methylbenzenesulfonic acid" }, { 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 "3-[[4-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethyl azanium;4-methylbenzenesulfonic acid" }, { 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 "3-[[4-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethyl azanium;4-methylbenzenesulfonic acid" }, { 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 "3-[[4-(dimethylamino)phenyl]carbonylamino]propyl-dodecyl-d imethyl-azanium;4-methylbenzenesulfonic acid" }, { 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 "3-[[4-(dimethylamino)benzoyl]amino]propyl-lauryl-dimethyl- ammonium;tosylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H47N3O.C7H8O3S/c1-6-7-8-9-10-11-12-13-14-15-22 -29(4,5)23-16-21-27-26(30)24-17-19-25(20-18-24)28(2)3;1-6-2-4-7(5-3-6)11(8,9)1 0/h17-20H,6-16,21-23H2,1-5H3;2-5H,1H3,(H,8,9,10)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RLPAVRZVJNPKLX-UHFFFAOYSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "590.39915345" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H56N3O4S+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "590.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)N(C)C.CC1=CC=C (C=C1)S(=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 "CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)N(C)C.CC1=CC=C (C=C1)S(=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 { 951, 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 "590.39915345" } }, count { heavy-atom 41, 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 } } }