PC-Compounds ::= { { id { id cid 24874462 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 3, 6, 8, 12, 13, 23, 27, 7, 9, 10, 11, 14, 15, 16, 13, 19, 12, 17, 28, 29, 30, 31, 32, 33, 34, 35, 36, 18, 21, 37, 38, 39, 40, 41, 42, 43, 44, 45, 20, 25, 22, 23, 24, 46, 22, 47, 26, 48, 49, 50, 51, 26, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 6, bottom 8, below -1, parity clockwise, 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, 56, 57, 58, 59 }, conformers { { x { { 64641, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 73301, 10, -4 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 81962, 10, -4 }, { 68301, 10, -4 }, { 78301, 10, -4 }, { 73301, 10, -4 }, { 55981, 10, -4 }, { 2134, 10, -3 }, { 73301, 10, -4 }, { 3866, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 2134, 10, -3 }, { 81962, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 362, 10, -2 }, { 3, 10, 0 }, { 238, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 85062, 10, -4 }, { 87331, 10, -4 }, { 78862, 10, -4 }, { 73671, 10, -4 }, { 65201, 10, -4 }, { 62932, 10, -4 }, { 72932, 10, -4 }, { 81401, 10, -4 }, { 83671, 10, -4 }, { 1597, 10, -3 }, { 78671, 10, -4 }, { 4403, 10, -3 }, { 64641, 10, -4 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 1597, 10, -3 }, { 85062, 10, -4 }, { 87331, 10, -4 }, { 78862, 10, -4 }, { 3, 10, 0 }, { 3556, 10, -3 }, { 33291, 10, -4 }, { 4176, 10, -3 } }, y { { 1567, 10, -3 }, { 567, 10, -3 }, { 2067, 10, -3 }, { -2433, 10, -3 }, { 1567, 10, -3 }, { 2067, 10, -3 }, { 567, 10, -3 }, { 567, 10, -3 }, { 2567, 10, -3 }, { 1567, 10, -3 }, { 1567, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { 2567, 10, -3 }, { 2933, 10, -3 }, { 1201, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { -1433, 10, -3 }, { -1433, 10, -3 }, { -933, 10, -3 }, { 567, 10, -3 }, { -1433, 10, -3 }, { -2933, 10, -3 }, { 2567, 10, -3 }, { 3187, 10, -3 }, { 2567, 10, -3 }, { 2187, 10, -3 }, { 1567, 10, -3 }, { 947, 10, -3 }, { 947, 10, -3 }, { 1567, 10, -3 }, { 2187, 10, -3 }, { 203, 10, -2 }, { 2877, 10, -3 }, { 31039, 10, -4 }, { 3243, 10, -3 }, { 347, 10, -2 }, { 2623, 10, -3 }, { 891, 10, -3 }, { 664, 10, -3 }, { 1511, 10, -3 }, { 377, 10, -3 }, { -1243, 10, -3 }, { -1243, 10, -3 }, { -2053, 10, -3 }, { -8504, 10, -4 }, { -15407, 10, -4 }, { -1243, 10, -3 }, { 301, 10, -4 }, { 877, 10, -3 }, { 11039, 10, -4 }, { -2053, 10, -3 }, { -23961, 10, -4 }, { -3243, 10, -3 }, { -347, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 7, 7, 8, 8, 12, 13, 17, 18, 19, 20, 21, 24 }, aid2 { 6, 13, 19, 12, 17, 18, 21, 20, 22, 24, 22, 26, 26 } } } } } }, 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 { 491, 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 4 }, { 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 7 }, { 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 '00000371F07830004000000000000000000000000000000000003060 00000000000000014000001A04000000000E04A0D80232078000040A8002204200404208002028 100888120608880C2722A4311A823820A5C01128A80780C0F00FC0000180000C20008000030000 184000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth oxymethyl)-4-methyl-benzene" }, { 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 "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth oxymethyl)-4-methylbenzene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-b utylsulfinyl]-1-(methoxymethyl)-4-methylbenzene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth oxymethyl)-4-methylbenzene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth oxymethyl)-4-methyl-benzene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth oxymethyl)-4-methyl-benzene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H32O3S/c1-16-13-14-17(15-25-8)20(21(16)27(24)2 3(5,6)7)26-19-12-10-9-11-18(19)22(2,3)4/h9-14H,15H2,1-8H3/t27-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CEAQFKXGANPASW-HHHXNRCGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 52, 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 "388.20721605" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H32O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=C(C=C1)COC)OC2=CC=CC=C2C(C)(C)C)S(=O)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=C(C=C1)COC)OC2=CC=CC=C2C(C)(C)C)[S@@](=O)C(C)(C)C" }, { 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 { 547, 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 "388.20721605" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }