PC-Compounds ::= { { id { id cid 40469520 }, 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 { p, f, 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, 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, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, 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, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 16, bottom 26, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, 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, 60, 61, 62 }, conformers { { x { { 97538, 10, -4 }, { 50182, 10, -4 }, { 80319, 10, -4 }, { 4795, 10, -3 }, { 100622, 10, -4 }, { 98566, 10, -4 }, { 2, 10, 0 }, { 9651, 10, -3 }, { 107485, 10, -4 }, { 8759, 10, -3 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 83393, 10, -4 }, { 65271, 10, -4 }, { 89229, 10, -4 }, { 5661, 10, -3 }, { 4751, 10, -3 }, { 65431, 10, -4 }, { 73931, 10, -4 }, { 56451, 10, -4 }, { 4743, 10, -3 }, { 91493, 10, -4 }, { 99229, 10, -4 }, { 44163, 10, -4 }, { 38242, 10, -4 }, { 38076, 10, -4 }, { 90465, 10, -4 }, { 28763, 10, -4 }, { 2868, 10, -3 }, { 7483, 10, -3 }, { 72664, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 92046, 10, -4 }, { 5661, 10, -3 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 99229, 10, -4 }, { 105429, 10, -4 }, { 99229, 10, -4 }, { 50005, 10, -4 }, { 42087, 10, -4 }, { 3832, 10, -3 }, { 84476, 10, -4 }, { 38361, 10, -4 }, { 4795, 10, -3 }, { 381, 10, -2 }, { 87757, 10, -4 }, { 84502, 10, -4 }, { 2343, 10, -3 }, { 101532, 10, -4 }, { 11112, 10, -3 } }, y { { 26034, 10, -4 }, { -10974, 10, -4 }, { 3928, 10, -4 }, { -3635, 10, -4 }, { -3807, 10, -4 }, { 16087, 10, -4 }, { -39158, 10, -4 }, { 35981, 10, -4 }, { 27062, 10, -4 }, { 25006, 10, -4 }, { -8635, 10, -4 }, { -18635, 10, -4 }, { -23635, 10, -4 }, { -18635, 10, -4 }, { -5588, 10, -4 }, { -21682, 10, -4 }, { -3635, 10, -4 }, { -13635, 10, -4 }, { -8635, 10, -4 }, { -23703, 10, -4 }, { -3405, 10, -3 }, { 1365, 10, -4 }, { -39328, 10, -4 }, { -34119, 10, -4 }, { 276, 10, -4 }, { -13635, 10, -4 }, { -1428, 10, -3 }, { -18063, 10, -4 }, { -39617, 10, -4 }, { 10223, 10, -4 }, { -23342, 10, -4 }, { -34192, 10, -4 }, { -27087, 10, -4 }, { -27828, 10, -4 }, { -27351, 10, -4 }, { -24774, 10, -4 }, { 1115, 10, -4 }, { 1115, 10, -4 }, { -19158, 10, -4 }, { -2435, 10, -4 }, { -39854, 10, -4 }, { -32895, 10, -4 }, { 1365, 10, -4 }, { 7565, 10, -4 }, { 1365, 10, -4 }, { -44087, 10, -4 }, { -44056, 10, -4 }, { -19835, 10, -4 }, { -13635, 10, -4 }, { -7435, 10, -4 }, { -12205, 10, -4 }, { -8438, 10, -4 }, { -16356, 10, -4 }, { 8529, 10, -4 }, { -11864, 10, -4 }, { 2565, 10, -4 }, { -45817, 10, -4 }, { 158, 10, -2 }, { 8525, 10, -4 }, { -2018, 10, -3 }, { 39617, 10, -4 }, { 2204, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up }, aid1 { 11, 12, 13, 14, 15, 18, 19, 20 }, aid2 { 22, 33, 34, 2, 3, 26, 4, 27 } } } } } }, 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 { 973, 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 4 }, { 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 4 }, { 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 '00000371E0783D020000000000000000000000000001800000003060 80000000000060C00000001B00000820000F54A080020200000003108842A05200820000002000 00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000 30000180000C000000'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 "[2-[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11,17-dihydro xy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenant hren-17-yl]-2-oxo-ethyl] dihydrogen phosphate" }, { 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-[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11,17-dihydro xy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenant hren-17-yl]-2-oxoethyl] dihydrogen phosphate" }, { 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 "[2-[(8S,9R,10S,11S,13S, 14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl- 3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl ] dihydrogen phosphate" }, { 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 "[2-[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11,17-dihydro xy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenant hren-17-yl]-2-oxoethyl] dihydrogen phosphate" }, { 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 "[2-[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoranyl-10,13,16-t rimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyc lopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] dihydrogen phosphate" }, { 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-[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11,17-dihydro xy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenan thren-17-yl]-2-keto-ethyl] dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13 ,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17, 25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16-,17+,19+,20+,21+,22+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VQODGRNSFPNSQE-FUFXRNRPSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 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 "472.16623307" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H30FO8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C) O)F)C" }, { 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]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[ C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)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 { 141, 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 "472.16623307" } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }