PC-Compounds ::= { { id { id cid 59924562 }, 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 }, element { s, o, o, o, 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 } }, 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, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 2, 3, 4, 23, 55, 6, 8, 13, 24, 7, 25, 26, 9, 27, 28, 12, 29, 30, 10, 31, 32, 11, 33, 34, 15, 16, 35, 14, 36, 37, 38, 39, 40, 17, 41, 42, 18, 19, 43, 44, 45, 20, 46, 47, 21, 48, 22, 49, 50, 51, 52, 23, 53, 23, 54 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 13, bottom 8, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 16, below 35, 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, 53, 54, 55 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 68671, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 } }, y { { 5095, 10, -3 }, { 6095, 10, -3 }, { 5095, 10, -3 }, { 5095, 10, -3 }, { -2405, 10, -3 }, { -1905, 10, -3 }, { -905, 10, -3 }, { -3405, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -3905, 10, -3 }, { -1905, 10, -3 }, { -4905, 10, -3 }, { 2095, 10, -3 }, { 595, 10, -3 }, { -5405, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { -6405, 10, -3 }, { 3595, 10, -3 }, { 3595, 10, -3 }, { 4095, 10, -3 }, { -1785, 10, -3 }, { -24876, 10, -4 }, { -17973, 10, -4 }, { -3224, 10, -4 }, { -10127, 10, -4 }, { -39876, 10, -4 }, { -32973, 10, -4 }, { -9876, 10, -4 }, { -2973, 10, -4 }, { 11776, 10, -4 }, { 4873, 10, -4 }, { 1405, 10, -3 }, { -33224, 10, -4 }, { -40127, 10, -4 }, { -13681, 10, -4 }, { -1595, 10, -3 }, { -24419, 10, -4 }, { -54876, 10, -4 }, { -47973, 10, -4 }, { 581, 10, -4 }, { 285, 10, -3 }, { 11319, 10, -4 }, { -48224, 10, -4 }, { -55127, 10, -4 }, { 2285, 10, -3 }, { 2285, 10, -3 }, { -6405, 10, -3 }, { -7025, 10, -3 }, { -6405, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { 6405, 10, -3 } }, style { annotation { wedge-down, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 11, 15, 15, 18, 19, 21, 22 }, aid2 { 13, 16, 18, 19, 21, 22, 23, 23 } } } } } }, 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 { 391, 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 1 }, { 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 11 }, { 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 00000000000000010000001804000800000D008058003201800000828002204200704200402000 000888180000880820228011108020002080000888070080C00E90000000000000002000000000 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-[(6S)-1,6-dimethylundecyl]benzenesulfonic acid" }, { 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-[(7S)-7-methyldodecan-2-yl]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(7S)-7-methyldodecan-2-yl]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(7S)-7-methyldodecan-2-yl]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(7S)-7-methyldodecan-2-yl]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(6S)-1,6-dimethylundecyl]besylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H32O3S/c1-4-5-6-9-16(2)10-7-8-11-17(3)18-12-14 -19(15-13-18)23(20,21)22/h12-17H,4-11H2,1-3H3,(H,20,21,22)/t16-,17?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZVHNJOVXWBGQRG-BHWOMJMDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 69, 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 "340.20721605" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H32O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(C)CCCCC(C)C1=CC=C(C=C1)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC[C@H](C)CCCCC(C)C1=CC=C(C=C1)S(=O)(=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 { 628, 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 "340.20721605" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }