PC-Compounds ::= { { id { id cid 446156 }, 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 }, element { f, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 31, 15, 32, 18, 62, 25, 63, 33, 67, 33, 8, 9, 10, 14, 11, 13, 12, 15, 12, 17, 16, 19, 20, 34, 21, 22, 35, 36, 37, 26, 27, 24, 38, 23, 24, 39, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 25, 40, 41, 54, 28, 55, 29, 56, 30, 57, 33, 58, 59, 31, 60, 31, 61, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 23, bottom 24, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 28, bottom 23, below 55, parity counterclockwise, type tetrahedral }, planar { left 17, ltop 11, lbottom 38, right 24, rtop 54, rbottom 18, 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 }, conformers { { x { { 103312, 10, -4 }, { 129292, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 89651, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 94652, 10, -4 }, { 79651, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 137953, 10, -4 }, { 3403, 10, -3 }, { 86551, 10, -4 }, { 126002, 10, -4 }, { 124617, 10, -4 }, { 116647, 10, -4 }, { 85991, 10, -4 }, { 63301, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 89283, 10, -4 }, { 97752, 10, -4 }, { 100021, 10, -4 }, { 79651, 10, -4 }, { 73451, 10, -4 }, { 7965, 10, -3 }, { 114432, 10, -4 }, { 120632, 10, -4 }, { 126832, 10, -4 }, { 132392, 10, -4 }, { 134662, 10, -4 }, { 126192, 10, -4 }, { 74232, 10, -4 }, { 5672, 10, -3 }, { 89282, 10, -4 }, { 117341, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 89282, 10, -4 }, { 117341, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 141053, 10, -4 }, { 143322, 10, -4 }, { 134853, 10, -4 }, { 2, 10, 0 } }, y { { 3616, 10, -3 }, { -884, 10, -3 }, { 616, 10, -3 }, { 616, 10, -3 }, { -884, 10, -3 }, { 616, 10, -3 }, { -2384, 10, -3 }, { -1884, 10, -3 }, { -1884, 10, -3 }, { -884, 10, -3 }, { -884, 10, -3 }, { -384, 10, -3 }, { -275, 10, -2 }, { -2384, 10, -3 }, { -384, 10, -3 }, { 616, 10, -3 }, { -384, 10, -3 }, { -384, 10, -3 }, { -3616, 10, -3 }, { -27499, 10, -4 }, { -3384, 10, -3 }, { -1884, 10, -3 }, { -884, 10, -3 }, { -884, 10, -3 }, { -384, 10, -3 }, { 1116, 10, -3 }, { 1116, 10, -3 }, { -884, 10, -3 }, { 2116, 10, -3 }, { 2116, 10, -3 }, { 2616, 10, -3 }, { -384, 10, -3 }, { -384, 10, -3 }, { -32869, 10, -4 }, { -2694, 10, -3 }, { 91, 10, -3 }, { 91, 10, -3 }, { 236, 10, -3 }, { -74, 10, -3 }, { -13589, 10, -4 }, { -13589, 10, -4 }, { -3926, 10, -3 }, { -4153, 10, -3 }, { -3306, 10, -3 }, { -21299, 10, -4 }, { -27499, 10, -4 }, { -33699, 10, -4 }, { -3384, 10, -3 }, { -4004, 10, -3 }, { -3384, 10, -3 }, { -24209, 10, -4 }, { -1574, 10, -3 }, { -1347, 10, -3 }, { -1421, 10, -3 }, { -74, 10, -3 }, { 806, 10, -3 }, { 806, 10, -3 }, { -13589, 10, -4 }, { -13589, 10, -4 }, { 2426, 10, -3 }, { 2426, 10, -3 }, { 926, 10, -3 }, { 926, 10, -3 }, { -9209, 10, -4 }, { -74, 10, -3 }, { 153, 10, -3 }, { -574, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 11, 16, 16, 18, 25, 26, 27, 29, 30 }, aid2 { 8, 9, 10, 11, 12, 12, 26, 27, 3, 4, 29, 30, 31, 31 } } } } } }, 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 { 62, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 11 }, { 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 '00000371F07A39000000000000000000000000000000000000003C40 0000000000000001C000001F00000800000D1CA19E0A328892081600A80324F24C008280202100 20089821304C98083676C0B19984700867E001C8F80798FCE74E80000000000000000000000000 000000000000000000'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 "(E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxy methyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid" }, { 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 "(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(p ropan-2-yl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic acid" }, { 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 "(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(me thoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid" }, { 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 "(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(p ropan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid" }, { 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 "(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(p ropan-2-yl)pyridin-3-yl]-3,5-bis(oxidanyl)hept-6-enoic acid" }, { 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 "(E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxy methyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13- 23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,2 9-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SEERZIQQUAZTOL-ANMDKAQQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "459.24210135" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H34FNO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.5" }, { urn { label "ReferenceStandardization", name "Structure", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Bypass - this structure was created from CID 23663992" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(= O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C [C@H](CC(=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 "2021.10.14" }, value fval { 999, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.24210135" } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }