PC-Compounds ::= { { id { id cid 29249 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 2, 3, 4, 21, 52, 6, 10, 12, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 11, 30, 31, 15, 32, 33, 13, 34, 35, 16, 17, 14, 36, 37, 18, 38, 39, 40, 41, 42, 19, 43, 20, 44, 22, 45, 46, 21, 47, 21, 48, 49, 50, 51 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 12, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68671, 10, -4 } }, y { { 4595, 10, -3 }, { 5595, 10, -3 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 595, 10, -3 }, { 95, 10, -3 }, { -905, 10, -3 }, { -1405, 10, -3 }, { -2405, 10, -3 }, { 95, 10, -3 }, { -2905, 10, -3 }, { 1595, 10, -3 }, { -3905, 10, -3 }, { -4405, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { 2095, 10, -3 }, { -5405, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3595, 10, -3 }, { -5905, 10, -3 }, { 905, 10, -3 }, { 6776, 10, -4 }, { -127, 10, -4 }, { -14876, 10, -4 }, { -7973, 10, -4 }, { -8224, 10, -4 }, { -15127, 10, -4 }, { -29876, 10, -4 }, { -22973, 10, -4 }, { -127, 10, -4 }, { 6776, 10, -4 }, { -23224, 10, -4 }, { -30127, 10, -4 }, { -44876, 10, -4 }, { -37973, 10, -4 }, { -38224, 10, -4 }, { -45127, 10, -4 }, { -905, 10, -3 }, { -1525, 10, -3 }, { -905, 10, -3 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { -59876, 10, -4 }, { -52973, 10, -4 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { -53681, 10, -4 }, { -6215, 10, -3 }, { -64419, 10, -4 }, { 5905, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 12, 12, 16, 17, 19, 20 }, aid2 { 10, 16, 17, 19, 20, 21, 21 } } } } } }, 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 { 364, 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 3 }, { 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 1 }, { 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 11 }, { 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 '00000371E07830004000000000000000000000000000000000003000 00000000000000010000001804000800000D008058003201800000828002204200704200402000 000888180000880820228011108020002080000888070080C00E90000000000000002000000000 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 "4-(1-ethyldecyl)benzenesulfonic 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 "4-dodecan-3-ylbenzenesulfonic 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 "4-dodecan-3-ylbenzenesulfonic 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 "4-dodecan-3-ylbenzenesulfonic 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 "4-dodecan-3-ylbenzenesulfonic 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 "4-(1-ethyldecyl)besylic 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/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18 (15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QJRVOJKLQNSNDB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.19156599" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H30O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC(CC)C1=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 "CCCCCCCCCC(CC)C1=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 { 628, 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 "326.19156599" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }