PC-Compounds ::= { { id { id cid 60159993 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 34, 34, 34, 36, 36, 36 }, aid2 { 3, 4, 8, 11, 33, 34, 32, 33, 35, 36, 35, 26, 60, 10, 32, 33, 12, 13, 14, 17, 15, 18, 20, 21, 37, 22, 23, 38, 17, 18, 19, 39, 40, 24, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 27, 28, 29, 61, 30, 62, 31, 63, 31, 64, 32, 35, 65, 66, 67, 68, 69 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, 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, double, single, single, single, double, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 106394, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 89757, 10, -4 }, { 128095, 10, -4 }, { 126284, 10, -4 }, { 45981, 10, -4 }, { 81667, 10, -4 }, { 91448, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 96448, 10, -4 }, { 112272, 10, -4 }, { 122217, 10, -4 }, { 13804, 10, -3 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 40611, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 113981, 10, -4 }, { 106699, 10, -4 }, { 137392, 10, -4 }, { 144206, 10, -4 }, { 138688, 10, -4 } }, y { { -1227, 10, -4 }, { 31092, 10, -4 }, { -1227, 10, -4 }, { -1227, 10, -4 }, { 24706, 10, -4 }, { 46227, 10, -4 }, { 29001, 10, -4 }, { 8773, 10, -4 }, { 38718, 10, -4 }, { 40797, 10, -4 }, { -11227, 10, -4 }, { -16227, 10, -4 }, { -16227, 10, -4 }, { -11227, 10, -4 }, { -11227, 10, -4 }, { -31227, 10, -4 }, { -26227, 10, -4 }, { -26227, 10, -4 }, { -41227, 10, -4 }, { -16227, 10, -4 }, { -1227, 10, -4 }, { -16227, 10, -4 }, { -1227, 10, -4 }, { -46227, 10, -4 }, { -46227, 10, -4 }, { 13773, 10, -4 }, { 8773, 10, -4 }, { 23773, 10, -4 }, { 13773, 10, -4 }, { 28773, 10, -4 }, { 23773, 10, -4 }, { 28773, 10, -4 }, { 32137, 10, -4 }, { 39182, 10, -4 }, { 38137, 10, -4 }, { 45182, 10, -4 }, { -17427, 10, -4 }, { -8127, 10, -4 }, { -29327, 10, -4 }, { -29327, 10, -4 }, { -47427, 10, -4 }, { -10858, 10, -4 }, { -19327, 10, -4 }, { -21596, 10, -4 }, { -1227, 10, -4 }, { 4973, 10, -4 }, { -1227, 10, -4 }, { -21596, 10, -4 }, { -19327, 10, -4 }, { -10858, 10, -4 }, { -1227, 10, -4 }, { 4973, 10, -4 }, { -1227, 10, -4 }, { -40858, 10, -4 }, { -49327, 10, -4 }, { -51596, 10, -4 }, { -51596, 10, -4 }, { -49327, 10, -4 }, { -40858, 10, -4 }, { 11873, 10, -4 }, { 2573, 10, -4 }, { 26873, 10, -4 }, { 10673, 10, -4 }, { 34973, 10, -4 }, { 45142, 10, -4 }, { 419, 10, -2 }, { 39016, 10, -4 }, { 44534, 10, -4 }, { 51348, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 10, 11, 11, 12, 13, 16, 16, 26, 26, 27, 28, 29, 30 }, aid2 { 32, 33, 10, 32, 33, 12, 13, 17, 18, 17, 18, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 791, 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 "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07B38006000000000000000000000000001600000003060 0000000000000001D000001E04184000000D0885DA02B2C98040044AAA0225F25870D200106C02 101A8831206CD80826B280B59988310064D80108E98798D9E19E98000200000400003000040000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[[5-[4-[(2,4,6-triisopropylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-y l]sulfanyl]acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[5-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phen yl]-1,3,4-oxadiazol-2-yl]thio]acetic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[[5-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]-1,3,4-oxadiazol -2-yl]sulfanyl]acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[[5-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]-1,3,4-oxadiazol -2-yl]sulfanyl]acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[[5-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]-1,3,4-oxadiazol -2-yl]sulfanyl]ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[5-[4-[(2,4,6-triisopropylphenyl)sulfonylamino]phenyl]- 1,3,4-oxadiazol-2-yl]thio]acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H33N3O5S2/c1-15(2)19-12-21(16(3)4)24(22(13-19) 17(5)6)36(31,32)29-20-10-8-18(9-11-20)25-27-28-26(34-25)35-14-23(30)33-7/h8-13 ,15-17,29H,14H2,1-7H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PRMHRFLARIAWNI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 61, 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 "531.18616351" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33N3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "531.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)NC2=CC=C(C=C2)C3=NN=C(O 3)SCC(=O)OC)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)NC2=CC=C(C=C2)C3=NN=C(O 3)SCC(=O)OC)C(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 145, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "531.18616351" } }, count { heavy-atom 36, 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 } } }