PC-Compounds ::= { { id { id cid 70497422 }, 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 }, element { s, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 4, 4, 4, 4, 5, 5, 5, 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, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 2, 3, 25, 5, 6, 26, 27, 7, 28, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 19, 52, 53, 20, 54, 55, 21, 22, 56, 57, 58, 23, 59, 24, 60, 25, 61, 25, 62 }, order { 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, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 } }, y { { 725, 10, -2 }, { 775, 10, -2 }, { 775, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { 125, 10, -2 }, { -475, 10, -2 }, { 175, 10, -2 }, { -575, 10, -2 }, { 275, 10, -2 }, { -625, 10, -2 }, { 325, 10, -2 }, { -725, 10, -2 }, { 425, 10, -2 }, { -775, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { 625, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -63326, 10, -4 }, { -56423, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -56674, 10, -4 }, { -63577, 10, -4 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { -78326, 10, -4 }, { -71423, 10, -4 }, { -72131, 10, -4 }, { -806, 10, -2 }, { -82869, 10, -4 }, { 444, 10, -2 }, { 444, 10, -2 }, { 606, 10, -2 }, { 606, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 21, 22, 23, 24 }, aid2 { 21, 22, 23, 24, 25, 25 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 306, 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 3 }, { 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 0 }, { 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 15 }, { 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 '00000371F07830004000000000000000000000000000000000003000 00000000000000010000001804000000000C008058003201800000028002204200604200402000 000888180000880820228011108020002080000888070080C00E10000000000000002000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hexadecylbenzenesulfinate" }, { 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 "4-hexadecylbenzenesulfinate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hexadecylbenzenesulfinate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hexadecylbenzenesulfinate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hexadecylbenzenesulfinate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-cetylbenzenesulfinate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16 -21-17-19-22(20-18-21)25(23)24/h17-20H,2-16H2,1H3,(H,23,24)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GKWLICHFSURDEC-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 87, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.25142659" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H37O2S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)[O-]" }, { 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 { 593, 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 "365.25142659" } }, count { heavy-atom 25, 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 1, tautomers -1 } } }