PC-Compounds ::= { { id { id cid 16752 }, 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 { f, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 12, 13, 58, 17, 60, 23, 28, 31, 30, 31, 35, 36, 10, 13, 15, 20, 11, 14, 37, 12, 19, 38, 17, 18, 16, 23, 16, 39, 40, 17, 41, 42, 24, 43, 44, 22, 25, 26, 21, 45, 46, 47, 48, 49, 22, 50, 51, 27, 28, 52, 53, 54, 55, 56, 57, 29, 59, 30, 61, 62, 63, 30, 64, 32, 33, 34, 35, 65, 36, 66, 67, 68 }, order { single, single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 19, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 9, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 14, bottom 24, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 12, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 22, bottom 25, below 26, 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, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 50182, 10, -4 }, { 80319, 10, -4 }, { 4795, 10, -3 }, { 100622, 10, -4 }, { 98566, 10, -4 }, { 2, 10, 0 }, { 88409, 10, -4 }, { 121839, 10, -4 }, { 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 }, { 97538, 10, -4 }, { 105638, 10, -4 }, { 10461, 10, -3 }, { 114766, 10, -4 }, { 11271, 10, -3 }, { 122867, 10, -4 }, { 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 }, { 9895, 10, -3 }, { 115404, 10, -4 }, { 112073, 10, -4 }, { 128526, 10, -4 } }, y { { -15021, 10, -4 }, { -118, 10, -4 }, { -7681, 10, -4 }, { -7853, 10, -4 }, { 12041, 10, -4 }, { -43204, 10, -4 }, { 26071, 10, -4 }, { 3958, 10, -3 }, { -12681, 10, -4 }, { -22681, 10, -4 }, { -27681, 10, -4 }, { -22681, 10, -4 }, { -9634, 10, -4 }, { -25728, 10, -4 }, { -7681, 10, -4 }, { -17681, 10, -4 }, { -12681, 10, -4 }, { -2775, 10, -3 }, { -38096, 10, -4 }, { -2681, 10, -4 }, { -43374, 10, -4 }, { -38166, 10, -4 }, { -377, 10, -3 }, { -17681, 10, -4 }, { -18326, 10, -4 }, { -22109, 10, -4 }, { -43663, 10, -4 }, { 6177, 10, -4 }, { -27388, 10, -4 }, { -38238, 10, -4 }, { 21988, 10, -4 }, { 27852, 10, -4 }, { 37799, 10, -4 }, { 23769, 10, -4 }, { 43663, 10, -4 }, { 29632, 10, -4 }, { -31133, 10, -4 }, { -31874, 10, -4 }, { -31397, 10, -4 }, { -28821, 10, -4 }, { -2932, 10, -4 }, { -2932, 10, -4 }, { -12158, 10, -4 }, { -6481, 10, -4 }, { -439, 10, -2 }, { -36941, 10, -4 }, { -2681, 10, -4 }, { 3519, 10, -4 }, { -2681, 10, -4 }, { -48133, 10, -4 }, { -48103, 10, -4 }, { -23881, 10, -4 }, { -17681, 10, -4 }, { -11481, 10, -4 }, { -16251, 10, -4 }, { -12484, 10, -4 }, { -20402, 10, -4 }, { 4483, 10, -4 }, { -1591, 10, -3 }, { -1481, 10, -4 }, { -49863, 10, -4 }, { 11754, 10, -4 }, { 4479, 10, -4 }, { -24226, 10, -4 }, { 4033, 10, -3 }, { 17602, 10, -4 }, { 4983, 10, -3 }, { 27101, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 12, 13, 16, 17, 18, 32, 32, 33, 34 }, aid2 { 35, 36, 20, 37, 38, 1, 2, 24, 3, 25, 33, 34, 35, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 104, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371F07A39000000000000000000000000000001800000003C60 81000000000060C18000001F00000800000F54E19A063E8892081600A802B0F74C028280203502 2008D821786CD8083672C0B59D86710865C001C8E987FCCCF0CF8000000000000000C000060000 30000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-[(8S,9R,10S,11S,13S,14S,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] pyridine-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-pyridinecarboxylic acid [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimeth yl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoet hyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-[(8S,9R,10S,11S,13S, 14S,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 ] pyridine-4-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-[(8S,9R,10S,11S,13S,14S,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] pyridine-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-[(8S,9R,10S,11S,13S,14S,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] pyridine-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "isonicotinic acid [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13,16- trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto -ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25( 18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h 6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/ m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BQTXJHAJMDGOFI-NJLPOHDGSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.22136590" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H32FNO6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC=NC= C5)O)C)O)F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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)COC(=O)C5=CC=NC=C5)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 "2021.10.14" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.22136590" } }, count { heavy-atom 36, 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 } } }