PC-Compounds ::= { { id { id cid 25074892 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, h }, charge { { aid 19, value -1 }, { aid 22, value -1 } }, radical { { aid 18, type doublet }, { aid 43, type doublet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 25, 25, 26, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 48, 49, 50, 50 }, aid2 { 10, 19, 20, 21, 12, 22, 23, 24, 31, 37, 27, 39, 35, 37, 29, 40, 30, 41, 33, 43, 34, 44, 36, 32, 75, 38, 42, 80, 44, 48, 45, 81, 46, 84, 49, 85, 47, 50, 86, 28, 29, 33, 51, 28, 32, 52, 53, 54, 42, 55, 34, 36, 56, 32, 38, 57, 58, 40, 60, 35, 59, 41, 61, 37, 62, 63, 39, 64, 45, 65, 66, 67, 68, 69, 43, 70, 71, 46, 72, 73, 74, 47, 76, 49, 77, 49, 50, 78, 79, 82, 83 }, order { single, single, double, double, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 26, above 28, top 33, bottom 29, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 28, bottom 32, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 6, top 26, bottom 42, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 7, top 34, bottom 36, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 3, top 38, bottom 32, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 11, top 27, bottom 31, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 8, top 26, bottom 40, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 9, top 35, bottom 30, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 34, bottom 41, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 10, top 37, bottom 30, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 3, top 5, bottom 36, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 12, top 39, bottom 31, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 4, top 38, bottom 45, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 13, top 43, bottom 29, below 70, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 9, top 46, bottom 14, below 72, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 16, top 44, bottom 47, below 76, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 18, top 49, bottom 46, below 77, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 14, top 49, bottom 50, below 78, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 17, top 48, bottom 47, below 79, parity counterclockwise, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 103867, 10, -4 }, { 84126, 10, -4 }, { 10341, 10, -3 }, { 113671, 10, -4 }, { 86369, 10, -4 }, { 140128, 10, -4 }, { 64704, 10, -4 }, { 151612, 10, -4 }, { 68671, 10, -4 }, { 93873, 10, -4 }, { 123106, 10, -4 }, { 90554, 10, -4 }, { 167134, 10, -4 }, { 5135, 10, -3 }, { 100815, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 113861, 10, -4 }, { 103518, 10, -4 }, { 104216, 10, -4 }, { 77698, 10, -4 }, { 91787, 10, -4 }, { 76466, 10, -4 }, { 25369, 10, -4 }, { 133367, 10, -4 }, { 120098, 10, -4 }, { 129947, 10, -4 }, { 145222, 10, -4 }, { 74276, 10, -4 }, { 10683, 10, -3 }, { 116678, 10, -4 }, { 136159, 10, -4 }, { 68671, 10, -4 }, { 67204, 10, -4 }, { 89178, 10, -4 }, { 93562, 10, -4 }, { 100402, 10, -4 }, { 103822, 10, -4 }, { 131065, 10, -4 }, { 57633, 10, -4 }, { 159702, 10, -4 }, { 160747, 10, -4 }, { 6001, 10, -3 }, { 97395, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 127424, 10, -4 }, { 122219, 10, -4 }, { 136052, 10, -4 }, { 129947, 10, -4 }, { 152926, 10, -4 }, { 80286, 10, -4 }, { 100724, 10, -4 }, { 114558, 10, -4 }, { 62482, 10, -4 }, { 128456, 10, -4 }, { 61194, 10, -4 }, { 95377, 10, -4 }, { 95375, 10, -4 }, { 96417, 10, -4 }, { 105943, 10, -4 }, { 125303, 10, -4 }, { 128609, 10, -4 }, { 53378, 10, -4 }, { 53002, 10, -4 }, { 16549, 10, -3 }, { 166117, 10, -4 }, { 6001, 10, -3 }, { 93409, 10, -4 }, { 92025, 10, -4 }, { 129212, 10, -4 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 3732, 10, -3 }, { 17303, 10, -3 }, { 9683, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 2, 10, 0 } }, y { { 35872, 10, -4 }, { -7012, 10, -4 }, { 1597, 10, -3 }, { -12221, 10, -4 }, { 1076, 10, -3 }, { -45866, 10, -4 }, { 36704, 10, -4 }, { -14078, 10, -4 }, { -3962, 10, -4 }, { 35524, 10, -4 }, { 12497, 10, -4 }, { 649, 10, -4 }, { -34781, 10, -4 }, { -3962, 10, -4 }, { -27542, 10, -4 }, { -23962, 10, -4 }, { -23962, 10, -4 }, { -33962, 10, -4 }, { 36222, 10, -4 }, { 45866, 10, -4 }, { 25879, 10, -4 }, { -14672, 10, -4 }, { -1344, 10, -3 }, { -584, 10, -4 }, { -8962, 10, -4 }, { -15694, 10, -4 }, { -4561, 10, -4 }, { -6297, 10, -4 }, { -31879, 10, -4 }, { 25302, 10, -4 }, { 6573, 10, -4 }, { 4836, 10, -4 }, { -27653, 10, -4 }, { 6038, 10, -4 }, { 18231, 10, -4 }, { 26694, 10, -4 }, { 17706, 10, -4 }, { -1088, 10, -4 }, { -10485, 10, -4 }, { -4164, 10, -3 }, { 29632, 10, -4 }, { -2809, 10, -3 }, { -18145, 10, -4 }, { -8962, 10, -4 }, { -18145, 10, -4 }, { -18962, 10, -4 }, { -23962, 10, -4 }, { -8962, 10, -4 }, { -18962, 10, -4 }, { -3962, 10, -4 }, { -17462, 10, -4 }, { -10387, 10, -4 }, { -5221, 10, -4 }, { -97, 10, -4 }, { -35472, 10, -4 }, { 31313, 10, -4 }, { 7649, 10, -4 }, { 10662, 10, -4 }, { 5668, 10, -4 }, { -24061, 10, -4 }, { 12221, 10, -4 }, { 26586, 10, -4 }, { 11777, 10, -4 }, { -5837, 10, -4 }, { -16311, 10, -4 }, { -3935, 10, -3 }, { -47333, 10, -4 }, { 34142, 10, -4 }, { 2551, 10, -3 }, { -25868, 10, -4 }, { -15045, 10, -4 }, { -2762, 10, -4 }, { -13396, 10, -4 }, { -21245, 10, -4 }, { 1142, 10, -3 }, { -15862, 10, -4 }, { -27062, 10, -4 }, { -2762, 10, -4 }, { -15862, 10, -4 }, { -32865, 10, -4 }, { -32292, 10, -4 }, { 788, 10, -4 }, { 788, 10, -4 }, { -30162, 10, -4 }, { -30162, 10, -4 }, { -5862, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up }, aid1 { 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 42, 44, 46, 47, 48, 49 }, aid2 { 28, 28, 55, 56, 3, 11, 60, 9, 61, 10, 3, 12, 45, 13, 9, 16, 18, 50, 17 } } } } } }, charge -2, 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 { 135, 10, 1 } }, { 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 22 }, { 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 6 }, { 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 10 }, { 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 '00000371F0783E006000000000000000000000000001224000002448 91200489000000000000001A00000800000D14B080030008000006000000000000300000000000 00000000000000111002000000224000050000070001C0E0FC0E00000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H38O23S2/c26-2-10-14(29)16(31)17(32)24(43-10)4 5-19-13-6-41-22(19)23(48-50(36,37)38)25(44-13)46-21-15(30)9(42-11(3-27)20(21)4 7-49(33,34)35)1-7-12-5-40-18(7)8(28)4-39-12/h4,7-30,32H,1-3,5-6H2,(H,33,34,35) (H,36,37,38)/p-2/t7-,8-,9-,10+,11+,12+,13+,14-,15-,16-,17+,18-,19-,20-,21+,22- ,23+,24-,25+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UORVAXJSAXQLGB-YMWNLAQTSA-L" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -68, 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 "768.10887974" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H36O23S2-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "768.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C(C(O1)C([CH]O2)O)CC3C(C(C(C(O3)CO)OS(=O)(=O)[O-])OC4C (C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)O)[O])O)OS(=O)(=O)[O-])O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1[C@@H]2[C@@H]([C@H](O1)[C@H]([CH]O2)O)C[C@H]3[C@@H]([C@H ]([C@H]([C@H](O3)CO)OS(=O)(=O)[O-])O[C@@H]4[C@@H]([C@@H]5[C@H]([C@H](O4)CO5)O[ C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)[O])O)OS(=O)(=O)[O-])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 { 346, 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 "768.10887974" } }, count { heavy-atom 50, atom-chiral 19, atom-chiral-def 19, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }