PC-Compounds ::= { { id { id cid 44144883 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 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, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 4, 18, 57, 24, 25, 62, 7, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 15, 40, 41, 14, 42, 43, 16, 46, 47, 17, 44, 45, 19, 48, 49, 18, 20, 21, 50, 51, 52, 22, 53, 23, 54, 23, 55, 56, 26, 58, 59, 27, 60, 61, 63, 64, 65, 66, 67, 68 }, order { 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, double, double, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 117953, 10, -4 }, { 117953, 10, -4 }, { 127953, 10, -4 }, { 107953, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 48671, 10, -4 }, { 83312, 10, -4 }, { 4001, 10, -3 }, { 91972, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 100632, 10, -4 }, { 1403, 10, -3 }, { 109292, 10, -4 }, { 117953, 10, -4 }, { 5369, 10, -4 }, { 109292, 10, -4 }, { 126613, 10, -4 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 48671, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 103923, 10, -4 }, { 131982, 10, -4 }, { 117953, 10, -4 }, { 131982, 10, -4 }, { 123322, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 65991, 10, -4 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 45571, 10, -4 }, { 43301, 10, -4 }, { 51771, 10, -4 } }, y { { 362, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 755, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 805, 10, -2 }, { 805, 10, -2 }, { 755, 10, -2 }, { 755, 10, -2 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 493, 10, -2 }, { 8525, 10, -3 }, { 8525, 10, -3 }, { 8525, 10, -3 }, { 8525, 10, -3 }, { 693, 10, -2 }, { 70131, 10, -4 }, { 724, 10, -2 }, { 80869, 10, -4 }, { 80869, 10, -4 }, { 724, 10, -2 }, { 70131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 20, 21, 22 }, aid2 { 18, 20, 21, 22, 23, 23 } } } } } }, 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 { 37, 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 "2021.10.14" }, value ival 4 }, { 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 14 }, { 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 '00000371F07A30004000000000000000000000000000000000003000 00000000000000010000001C04100800000C00C15804320182C000828002204200704200402000 000888980800880820228011108020002090008888070080C00E00000000000400000000000000 080000000000000000'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 "2-dodecylbenzenesulfonic acid;N-ethylethanamine" }, { 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 "2-dodecylbenzenesulfonic acid;N-ethylethanamine" }, { 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 "2-dodecylbenzenesulfonic acid;N-ethylethanamine" }, { 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 "2-dodecylbenzenesulfonic acid;N-ethylethanamine" }, { 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 "2-dodecylbenzenesulfonic acid;N-ethylethanamine" }, { 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 "diethylamine;2-laurylbesylic 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/C18H30O3S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-14-17-1 5-12-13-16-18(17)22(19,20)21;1-3-5-4-2/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21 );5H,3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KCJWSYUYNWGUEG-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.28071534" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H41NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCNCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCNCC" }, { 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 { 748, 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 "399.28071534" } }, count { heavy-atom 27, 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 } } }