PC-Compounds ::= { { id { id cid 23709221 }, 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 }, element { s, na, o, o, o, 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, 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 }, charge { { aid 2, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 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, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 3, 4, 5, 22, 3, 31, 75, 32, 76, 33, 77, 28, 29, 30, 11, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 17, 44, 45, 18, 46, 47, 19, 48, 49, 21, 50, 51, 20, 52, 53, 23, 54, 55, 22, 24, 25, 56, 57, 58, 26, 59, 27, 60, 27, 61, 62, 31, 63, 64, 32, 65, 66, 33, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, double, double, single, ionic, 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, single, single, single, single, single, single, double, single, single, single, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 117953, 10, -4 }, { 126613, 10, -4 }, { 117953, 10, -4 }, { 127953, 10, -4 }, { 107953, 10, -4 }, { 4001, 10, -3 }, { 91972, 10, -4 }, { 57331, 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 }, { 100632, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 109292, 10, -4 }, { 117953, 10, -4 }, { 5369, 10, -4 }, { 109292, 10, -4 }, { 126613, 10, -4 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 83312, 10, -4 }, { 57331, 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 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 68112, 10, -4 }, { 72097, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 34641, 10, -4 }, { 97341, 10, -4 }, { 51962, 10, -4 } }, y { { 362, 10, -2 }, { 512, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 1043, 10, -2 }, { 1043, 10, -2 }, { 743, 10, -2 }, { 993, 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 }, { 262, 10, -2 }, { 212, 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 }, { 1043, 10, -2 }, { 1043, 10, -2 }, { 893, 10, -2 }, { 993, 10, -2 }, { 993, 10, -2 }, { 843, 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 }, { 109049, 10, -4 }, { 109049, 10, -4 }, { 109049, 10, -4 }, { 109049, 10, -4 }, { 83474, 10, -4 }, { 90377, 10, -4 }, { 9455, 10, -3 }, { 9455, 10, -3 }, { 9455, 10, -3 }, { 9455, 10, -3 }, { 90126, 10, -4 }, { 83223, 10, -4 }, { 1012, 10, -2 }, { 1012, 10, -2 }, { 712, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 24, 25, 26 }, aid2 { 22, 24, 25, 26, 27, 27 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 421, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 18 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07A38204000000000000000000000000000000000003000 00000000000000010000001E04000800000C00E1D8063201830002028002204200704200402000 000888180800880A30228011108020002080009888070080C00E00000000000400000000000000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzen esulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzen esulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzen esulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzen esulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzen esulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-laurylbesylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H30O3S.C6H15NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-14 -17-15-12-13-16-18(17)22(19,20)21;8-4-1-7(2-5-9)3-6-10;/h12-13,15-16H,2-11,14H 2,1H3,(H,19,20,21);8-10H,1-6H2;/q;;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HNLGIVUOXZXQAC-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.27870358" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H44NNaO6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C(CO)N(CCO)CCO.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C(CO)N(CCO)CCO.[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.27870358" } }, count { heavy-atom 33, 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 3, tautomers -1 } } }