PC-Compounds ::= { { id { id cid 24832070 }, 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, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156 }, element { s, s, s, na, na, na, o, o, o, o, o, o, o, o, o, 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, 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, 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 4, value 1 }, { aid 5, value 1 }, { aid 6, value 1 }, { aid 7, value -1 }, { aid 10, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 63, 64, 64, 65, 66, 66, 67, 67, 68, 69 }, aid2 { 7, 8, 9, 52, 10, 12, 13, 62, 11, 14, 15, 63, 17, 18, 70, 71, 21, 72, 73, 28, 74, 75, 22, 24, 76, 77, 23, 25, 78, 79, 29, 80, 81, 26, 82, 83, 27, 84, 85, 30, 86, 87, 31, 88, 89, 32, 90, 91, 33, 92, 93, 34, 94, 95, 37, 96, 97, 35, 98, 99, 36, 100, 101, 38, 102, 103, 39, 104, 105, 40, 106, 107, 41, 108, 109, 42, 110, 111, 43, 112, 113, 44, 114, 115, 45, 116, 117, 46, 118, 119, 47, 120, 121, 48, 122, 123, 49, 124, 125, 50, 126, 127, 51, 128, 129, 53, 130, 131, 54, 132, 133, 55, 134, 135, 52, 56, 57, 59, 58, 60, 61, 136, 137, 138, 139, 140, 141, 142, 143, 144, 64, 145, 62, 146, 63, 147, 66, 148, 67, 149, 65, 150, 68, 69, 65, 151, 152, 68, 153, 69, 154, 155, 156 }, order { single, double, double, single, single, double, double, single, single, double, 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, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, double, 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, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156 }, conformers { { x { { 218804, 10, -4 }, { 66822, 10, -4 }, { 193239, 10, -4 }, { 227464, 10, -4 }, { 75482, 10, -4 }, { 201899, 10, -4 }, { 218804, 10, -4 }, { 228804, 10, -4 }, { 208804, 10, -4 }, { 66822, 10, -4 }, { 193239, 10, -4 }, { 76822, 10, -4 }, { 56822, 10, -4 }, { 203239, 10, -4 }, { 183239, 10, -4 }, { 158182, 10, -4 }, { 166843, 10, -4 }, { 149522, 10, -4 }, { 32181, 10, -4 }, { 158598, 10, -4 }, { 175503, 10, -4 }, { 32181, 10, -4 }, { 158598, 10, -4 }, { 23521, 10, -4 }, { 149937, 10, -4 }, { 40841, 10, -4 }, { 167258, 10, -4 }, { 140862, 10, -4 }, { 184163, 10, -4 }, { 23521, 10, -4 }, { 149937, 10, -4 }, { 40841, 10, -4 }, { 167258, 10, -4 }, { 132202, 10, -4 }, { 1486, 10, -3 }, { 141277, 10, -4 }, { 192823, 10, -4 }, { 49501, 10, -4 }, { 175918, 10, -4 }, { 123541, 10, -4 }, { 1486, 10, -3 }, { 141277, 10, -4 }, { 201484, 10, -4 }, { 49501, 10, -4 }, { 175918, 10, -4 }, { 114881, 10, -4 }, { 62, 10, -2 }, { 132617, 10, -4 }, { 210144, 10, -4 }, { 58162, 10, -4 }, { 184578, 10, -4 }, { 218804, 10, -4 }, { 106221, 10, -4 }, { 62, 10, -2 }, { 132617, 10, -4 }, { 210144, 10, -4 }, { 58162, 10, -4 }, { 184578, 10, -4 }, { 66822, 10, -4 }, { 193239, 10, -4 }, { 227464, 10, -4 }, { 66822, 10, -4 }, { 193239, 10, -4 }, { 218804, 10, -4 }, { 227464, 10, -4 }, { 75482, 10, -4 }, { 201899, 10, -4 }, { 75482, 10, -4 }, { 201899, 10, -4 }, { 154197, 10, -4 }, { 162168, 10, -4 }, { 170828, 10, -4 }, { 162857, 10, -4 }, { 153507, 10, -4 }, { 145537, 10, -4 }, { 34301, 10, -4 }, { 38287, 10, -4 }, { 160718, 10, -4 }, { 164703, 10, -4 }, { 171518, 10, -4 }, { 179488, 10, -4 }, { 3006, 10, -3 }, { 26075, 10, -4 }, { 156477, 10, -4 }, { 152492, 10, -4 }, { 214, 10, -2 }, { 17415, 10, -4 }, { 147817, 10, -4 }, { 143832, 10, -4 }, { 42962, 10, -4 }, { 46947, 10, -4 }, { 169378, 10, -4 }, { 173364, 10, -4 }, { 136876, 10, -4 }, { 144847, 10, -4 }, { 188148, 10, -4 }, { 180178, 10, -4 }, { 25641, 10, -4 }, { 29626, 10, -4 }, { 152058, 10, -4 }, { 156043, 10, -4 }, { 3872, 10, -3 }, { 34735, 10, -4 }, { 165137, 10, -4 }, { 161152, 10, -4 }, { 136187, 10, -4 }, { 128216, 10, -4 }, { 1274, 10, -3 }, { 8754, 10, -4 }, { 139157, 10, -4 }, { 135171, 10, -4 }, { 188838, 10, -4 }, { 196809, 10, -4 }, { 51622, 10, -4 }, { 55607, 10, -4 }, { 178039, 10, -4 }, { 182024, 10, -4 }, { 119556, 10, -4 }, { 127527, 10, -4 }, { 16981, 10, -4 }, { 20966, 10, -4 }, { 143398, 10, -4 }, { 147383, 10, -4 }, { 205469, 10, -4 }, { 197498, 10, -4 }, { 47381, 10, -4 }, { 43396, 10, -4 }, { 173798, 10, -4 }, { 169812, 10, -4 }, { 118866, 10, -4 }, { 110896, 10, -4 }, { 4079, 10, -4 }, { 94, 10, -4 }, { 130496, 10, -4 }, { 126511, 10, -4 }, { 103121, 10, -4 }, { 100851, 10, -4 }, { 109321, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 126417, 10, -4 }, { 132617, 10, -4 }, { 138817, 10, -4 }, { 204774, 10, -4 }, { 52792, 10, -4 }, { 179209, 10, -4 }, { 66822, 10, -4 }, { 193239, 10, -4 }, { 232834, 10, -4 }, { 218804, 10, -4 }, { 232834, 10, -4 }, { 80851, 10, -4 }, { 207268, 10, -4 }, { 80851, 10, -4 }, { 207268, 10, -4 } }, y { { 362, 10, -2 }, { 1568, 10, -2 }, { 1924, 10, -2 }, { 512, 10, -2 }, { 1718, 10, -2 }, { 2074, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 1668, 10, -2 }, { 2024, 10, -2 }, { 1568, 10, -2 }, { 1568, 10, -2 }, { 1924, 10, -2 }, { 1924, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 868, 10, -2 }, { 1224, 10, -2 }, { 212, 10, -2 }, { 968, 10, -2 }, { 1324, 10, -2 }, { 818, 10, -2 }, { 1174, 10, -2 }, { 1018, 10, -2 }, { 1374, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 718, 10, -2 }, { 1074, 10, -2 }, { 1118, 10, -2 }, { 1474, 10, -2 }, { 262, 10, -2 }, { 668, 10, -2 }, { 1024, 10, -2 }, { 212, 10, -2 }, { 1168, 10, -2 }, { 1524, 10, -2 }, { 212, 10, -2 }, { 568, 10, -2 }, { 924, 10, -2 }, { 262, 10, -2 }, { 1268, 10, -2 }, { 1624, 10, -2 }, { 262, 10, -2 }, { 518, 10, -2 }, { 874, 10, -2 }, { 212, 10, -2 }, { 1318, 10, -2 }, { 1674, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 418, 10, -2 }, { 774, 10, -2 }, { 112, 10, -2 }, { 1418, 10, -2 }, { 1774, 10, -2 }, { 1268, 10, -2 }, { 1624, 10, -2 }, { 212, 10, -2 }, { 1468, 10, -2 }, { 1824, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 1318, 10, -2 }, { 1674, 10, -2 }, { 1418, 10, -2 }, { 1774, 10, -2 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 80974, 10, -4 }, { 87877, 10, -4 }, { 116574, 10, -4 }, { 123477, 10, -4 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 102626, 10, -4 }, { 95723, 10, -4 }, { 138226, 10, -4 }, { 131323, 10, -4 }, { 87626, 10, -4 }, { 80723, 10, -4 }, { 123226, 10, -4 }, { 116323, 10, -4 }, { 95974, 10, -4 }, { 102877, 10, -4 }, { 131574, 10, -4 }, { 138477, 10, -4 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 65974, 10, -4 }, { 72877, 10, -4 }, { 101574, 10, -4 }, { 108477, 10, -4 }, { 117626, 10, -4 }, { 110723, 10, -4 }, { 153226, 10, -4 }, { 146323, 10, -4 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 72626, 10, -4 }, { 65723, 10, -4 }, { 108226, 10, -4 }, { 101323, 10, -4 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 110974, 10, -4 }, { 117877, 10, -4 }, { 146574, 10, -4 }, { 153477, 10, -4 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 50974, 10, -4 }, { 57877, 10, -4 }, { 86574, 10, -4 }, { 93477, 10, -4 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 132626, 10, -4 }, { 125723, 10, -4 }, { 168226, 10, -4 }, { 161323, 10, -4 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 57626, 10, -4 }, { 50723, 10, -4 }, { 93226, 10, -4 }, { 86323, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 418, 10, -2 }, { 356, 10, -2 }, { 418, 10, -2 }, { 774, 10, -2 }, { 712, 10, -2 }, { 774, 10, -2 }, { 81, 10, -2 }, { 1449, 10, -2 }, { 1805, 10, -2 }, { 1206, 10, -2 }, { 1562, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 1287, 10, -2 }, { 1643, 10, -2 }, { 1449, 10, -2 }, { 1805, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 49, 49, 50, 50, 51, 51, 52, 56, 57, 58, 59, 60, 61, 62, 63, 64, 66, 67 }, aid2 { 52, 56, 57, 59, 58, 60, 61, 64, 62, 63, 66, 67, 65, 68, 69, 65, 68, 69 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 691, 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 9 }, { 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 33 }, { 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 '00000371F07C3C306000000000000000000000000000000000003060 C0000000000000015000001804000000000C008058003201800000028002204200704200402000 000888180000880820228011108020002080000888070080C00E00000080000400000000010000 080000000000000000'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 "trisodium;2-dodecylbenzenesulfonate;3-dodecylbenzenesulfon ate" }, { 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 "trisodium;2-dodecylbenzenesulfonate;3-dodecylbenzenesulfon ate" }, { 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 "trisodium;2-dodecylbenzenesulfonate;3-dodecylbenzenesulfon ate" }, { 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 "trisodium;2-dodecylbenzenesulfonate;3-dodecylbenzenesulfon ate" }, { 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 "trisodium;2-dodecylbenzenesulfonate;3-dodecylbenzenesulfon ate" }, { 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 "trisodium;2-laurylbesylate;3-laurylbesylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/3C18H30O3S.3Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15- 12-13-16-18(17)22(19,20)21;2*1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)2 2(19,20)21;;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2*12,14-16H,2-11,13H2,1 H3,(H,19,20,21);;;/q;;;3*+1/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SDJITHLNLMDAFZ-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1044.52053071" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C54H87Na3O9S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1045.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC(= CC=C1)S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC(= CC=C1)S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+]" }, { 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 { 197, 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 "1044.52053071" } }, count { heavy-atom 69, 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 6, tautomers -1 } } }