PC-Compounds ::= { { id { id cid 71228285 }, 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, o, o, o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31 }, aid2 { 29, 30, 9, 46, 14, 16, 50, 21, 22, 21, 28, 30, 9, 11, 12, 32, 10, 33, 14, 17, 34, 15, 35, 36, 13, 37, 14, 16, 18, 38, 39, 19, 40, 41, 42, 43, 20, 44, 45, 21, 47, 48, 24, 49, 23, 25, 51, 24, 52, 53, 54, 26, 27, 55, 56, 57, 28, 58, 29, 59, 31, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, double, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 17, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 19, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 23, bottom 25, below 51, parity clockwise, type tetrahedral }, planar { left 20, ltop 18, lbottom 49, right 24, rtop 23, rbottom 54, parity same, type planar }, planar { left 25, ltop 22, lbottom 26, right 27, rtop 58, rbottom 28, parity opposite, type planar } }, 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 { { 101818, 10, -4 }, { 25369, 10, -4 }, { 4769, 10, -3 }, { 3903, 10, -3 }, { 6501, 10, -3 }, { 5635, 10, -3 }, { 100127, 10, -4 }, { 21709, 10, -4 }, { 30369, 10, -4 }, { 3903, 10, -3 }, { 21709, 10, -4 }, { 21709, 10, -4 }, { 30369, 10, -4 }, { 3903, 10, -3 }, { 30369, 10, -4 }, { 3903, 10, -3 }, { 4769, 10, -3 }, { 3903, 10, -3 }, { 4769, 10, -3 }, { 4769, 10, -3 }, { 5635, 10, -3 }, { 6501, 10, -3 }, { 5635, 10, -3 }, { 5635, 10, -3 }, { 73671, 10, -4 }, { 73671, 10, -4 }, { 82331, 10, -4 }, { 90991, 10, -4 }, { 92036, 10, -4 }, { 106818, 10, -4 }, { 116763, 10, -4 }, { 15509, 10, -4 }, { 34753, 10, -4 }, { 3903, 10, -3 }, { 19589, 10, -4 }, { 15603, 10, -4 }, { 1634, 10, -3 }, { 34355, 10, -4 }, { 26384, 10, -4 }, { 44399, 10, -4 }, { 5079, 10, -3 }, { 53059, 10, -4 }, { 4459, 10, -3 }, { 35044, 10, -4 }, { 43015, 10, -4 }, { 2, 10, 0 }, { 51675, 10, -4 }, { 43705, 10, -4 }, { 4769, 10, -3 }, { 3366, 10, -3 }, { 7038, 10, -3 }, { 50244, 10, -4 }, { 5423, 10, -3 }, { 6172, 10, -3 }, { 79871, 10, -4 }, { 73671, 10, -4 }, { 67471, 10, -4 }, { 82331, 10, -4 }, { 87429, 10, -4 }, { 116115, 10, -4 }, { 122929, 10, -4 }, { 117411, 10, -4 } }, y { { 17974, 10, -4 }, { 1961, 10, -3 }, { 95, 10, -3 }, { -2405, 10, -3 }, { -905, 10, -3 }, { -2405, 10, -3 }, { 1883, 10, -4 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 1595, 10, -3 }, { -405, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { 2095, 10, -3 }, { -1405, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { 595, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { 595, 10, -3 }, { 15895, 10, -4 }, { 9314, 10, -4 }, { 8269, 10, -4 }, { 595, 10, -3 }, { 15334, 10, -4 }, { 1215, 10, -3 }, { 21776, 10, -4 }, { 14873, 10, -4 }, { -715, 10, -3 }, { 257, 10, -2 }, { 257, 10, -2 }, { -1715, 10, -3 }, { 5581, 10, -4 }, { 1405, 10, -3 }, { 16319, 10, -4 }, { 112, 10, -2 }, { 112, 10, -2 }, { 2271, 10, -3 }, { -4301, 10, -4 }, { -4301, 10, -4 }, { 2715, 10, -3 }, { -2715, 10, -3 }, { -215, 10, -3 }, { 7027, 10, -4 }, { 124, 10, -4 }, { 1905, 10, -3 }, { 1595, 10, -3 }, { 2215, 10, -3 }, { 1595, 10, -3 }, { -525, 10, -3 }, { 20044, 10, -4 }, { 2103, 10, -4 }, { 7621, 10, -4 }, { 14435, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wedge-down, wedge-up, wedge-down, wedge-up, aromatic }, aid1 { 1, 1, 7, 7, 8, 9, 10, 16, 22, 28 }, aid2 { 29, 30, 28, 30, 11, 2, 17, 4, 25, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 761, 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 7 }, { 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 2 }, { 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 2 }, { 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 '00000371E07A38004000000000000000000000000001600000002000 00000000000000018000001E04000800000D1CA5D602A28912081608AC03A4F24C0082F0A0610A 38088815102058081416A0210002500005E000A8B18788EEE4AE00000000000000000000000000 000000000000000000'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 "(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-methy l-2-(2-methylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4 ,16-dione" }, { 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 "(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-(2-me thyl-4-thiazolyl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4 ,16-dione" }, { 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 "(2S,6S,8Z,14S,15R)-2,14 -dihydroxy-15-methyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl ]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4,16-dione" }, { 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 "(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-(2-me thyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-di ene-4,16-dione" }, { 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 "(2S,6S,8Z,14S,15R)-15-methyl-6-[(E)-1-(2-methyl-1,3-thiazo l-4-yl)prop-1-en-2-yl]-2,14-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadeca-1(17), 8-diene-4,16-dione" }, { 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 "(2S,6S,8Z,14S,15R)-2,14-dihydroxy-15-methyl-6-[(E)-1-methy l-2-(2-methylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadeca-1(17),8-diene-4 ,16-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H31NO5S/c1-14(10-18-13-31-16(3)25-18)21-9-7-5- 4-6-8-17-11-19(20(26)12-22(27)30-21)24(29)15(2)23(17)28/h5,7,10-11,13,15,17,20 -21,23,26,28H,4,6,8-9,12H2,1-3H3/b7-5-,14-10+/t15-,17?,20+,21+,23-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NDJMNXOKWMYAKK-YOIWZVKBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "445.19229426" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H31NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(C2CCCC=CCC(OC(=O)CC(C(=C2)C1=O)O)C(=CC3=CSC(=N3)C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H]1[C@H](C2CCC/C=C\C[C@H](OC(=O)C[C@@H](C(=C2)C1=O)O) /C(=C/C3=CSC(=N3)C)/C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 125, 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 "445.19229426" } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }