PC-Compounds ::= { { id { id cid 71219154 }, 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 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 33, 33, 33 }, aid2 { 31, 32, 32, 33, 12, 52, 15, 53, 14, 22, 24, 22, 30, 32, 11, 14, 15, 17, 11, 12, 16, 34, 35, 36, 13, 37, 14, 18, 38, 20, 39, 19, 40, 41, 42, 43, 44, 45, 46, 47, 21, 48, 49, 22, 50, 51, 23, 54, 55, 26, 56, 25, 27, 57, 26, 58, 59, 60, 28, 29, 61, 62, 63, 30, 64, 31, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, double, single, single, double, 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, 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 } }, stereo { tetrahedral { center 9, above 11, top 14, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 11, top 16, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 18, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 20, bottom 9, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 25, bottom 27, below 57, parity clockwise, type tetrahedral }, planar { left 23, ltop 21, lbottom 56, right 26, rtop 25, rbottom 60, parity same, type planar }, planar { left 27, ltop 24, lbottom 28, right 29, rtop 64, rbottom 30, 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, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 106309, 10, -4 }, { 121254, 10, -4 }, { 2986, 10, -3 }, { 4352, 10, -3 }, { 52181, 10, -4 }, { 69501, 10, -4 }, { 60841, 10, -4 }, { 104617, 10, -4 }, { 3486, 10, -3 }, { 262, 10, -2 }, { 262, 10, -2 }, { 3486, 10, -3 }, { 4352, 10, -3 }, { 4352, 10, -3 }, { 4352, 10, -3 }, { 262, 10, -2 }, { 262, 10, -2 }, { 52181, 10, -4 }, { 3486, 10, -3 }, { 52181, 10, -4 }, { 4352, 10, -3 }, { 60841, 10, -4 }, { 52181, 10, -4 }, { 69501, 10, -4 }, { 60841, 10, -4 }, { 60841, 10, -4 }, { 78162, 10, -4 }, { 78162, 10, -4 }, { 86822, 10, -4 }, { 95482, 10, -4 }, { 96527, 10, -4 }, { 111309, 10, -4 }, { 127132, 10, -4 }, { 177, 10, -2 }, { 20094, 10, -4 }, { 2408, 10, -3 }, { 39244, 10, -4 }, { 4352, 10, -3 }, { 4889, 10, -3 }, { 2408, 10, -3 }, { 20094, 10, -4 }, { 231, 10, -2 }, { 20831, 10, -4 }, { 293, 10, -2 }, { 55281, 10, -4 }, { 5755, 10, -3 }, { 49081, 10, -4 }, { 38846, 10, -4 }, { 30875, 10, -4 }, { 56166, 10, -4 }, { 48195, 10, -4 }, { 24491, 10, -4 }, { 38151, 10, -4 }, { 39535, 10, -4 }, { 47506, 10, -4 }, { 52181, 10, -4 }, { 74871, 10, -4 }, { 54735, 10, -4 }, { 5872, 10, -3 }, { 6621, 10, -3 }, { 84362, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 86822, 10, -4 }, { 9192, 10, -3 }, { 132148, 10, -4 }, { 130776, 10, -4 }, { 122116, 10, -4 } }, y { { 17974, 10, -4 }, { 8269, 10, -4 }, { 1961, 10, -3 }, { -2405, 10, -3 }, { 95, 10, -3 }, { -905, 10, -3 }, { -2405, 10, -3 }, { 1883, 10, -4 }, { -905, 10, -3 }, { 595, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { -405, 10, -3 }, { -1405, 10, -3 }, { 1595, 10, -3 }, { -1405, 10, -3 }, { 1095, 10, -3 }, { 2095, 10, -3 }, { -905, 10, -3 }, { 1595, 10, -3 }, { -1405, 10, -3 }, { 2095, 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 }, { 16359, 10, -4 }, { 595, 10, -3 }, { -2973, 10, -4 }, { -9876, 10, -4 }, { 15334, 10, -4 }, { 1215, 10, -3 }, { -1715, 10, -3 }, { 21776, 10, -4 }, { 14873, 10, -4 }, { -8681, 10, -4 }, { -1715, 10, -3 }, { -19419, 10, -4 }, { 5581, 10, -4 }, { 1405, 10, -3 }, { 16319, 10, -4 }, { 257, 10, -2 }, { 257, 10, -2 }, { -4301, 10, -4 }, { -4301, 10, -4 }, { 2271, 10, -3 }, { -2715, 10, -3 }, { 112, 10, -2 }, { 112, 10, -2 }, { 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 }, { 12715, 10, -4 }, { 21375, 10, -4 }, { 20003, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, aromatic }, aid1 { 1, 1, 8, 8, 9, 10, 12, 13, 15, 24, 30 }, aid2 { 31, 32, 30, 32, 17, 34, 3, 18, 4, 27, 31 } } } } } }, 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 { 772, 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 8 }, { 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 3 }, { 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 '00000371F07A38006000000000000000000000000001600000003000 00000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F1A0610A 38088815102018081416A0210002500005E00008A00788EEE4EF00000000000000004000040000 100000000000000000'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 "(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[ (E)-1-methyl-2-(2-methylsulfanylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptad ec-8-ene-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 "(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[ (E)-1-[2-(methylthio)-4-thiazolyl]prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec -8-ene-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 "(1R,2S,6S,8Z,13R,14S ,15R)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-(2-methylsulfany l-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dio ne" }, { 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 "(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[ (E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]h eptadec-8-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 "(1R,2S,6S,8Z,13R,14S,15R)-1,15-dimethyl-6-[(E)-1-(2-methyl sulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,14-bis(oxidanyl)-5-oxabicyclo[11.3 .1]heptadec-8-ene-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 "(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[ (E)-1-methyl-2-[2-(methylthio)thiazol-4-yl]vinyl]-5-oxabicyclo[11.3.1]heptadec -8-ene-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/C25H35NO5S2/c1-15(11-18-14-33-24(26-18)32-4)19-10 -8-6-5-7-9-17-13-25(3,20(27)12-21(28)31-19)23(30)16(2)22(17)29/h6,8,11,14,16-1 7,19-20,22,27,29H,5,7,9-10,12-13H2,1-4H3/b8-6-,15-11+/t16-,17-,19+,20+,22-,25- /m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KRQWMJCUJMRNBW-VYZSGALYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "493.19566556" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H35NO5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "493.7" }, { 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)C)O)C(=CC3=CSC(=N3)SC) 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]([C@@H]2CCC/C=C\C[C@H](OC(=O)C[C@@H]([C@@](C2 )(C1=O)C)O)/C(=C/C3=CSC(=N3)SC)/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 { 15, 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 "493.19566556" } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }