PC-Compound ::= { id { id cid 1548972 }, 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 }, element { f, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 18, 54, 21, 55, 30, 56, 30, 7, 8, 9, 13, 14, 31, 10, 12, 11, 16, 11, 15, 17, 20, 32, 33, 34, 35, 36, 37, 38, 24, 25, 22, 39, 23, 40, 19, 20, 41, 21, 42, 43, 44, 26, 45, 23, 46, 47, 27, 48, 28, 49, 30, 50, 51, 29, 52, 29, 53 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 20, bottom 19, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 19, bottom 26, below 45, parity clockwise, type tetrahedral }, planar { left 12, ltop 8, lbottom 32, right 20, rtop 44, 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 }, conformers { { x { { 59209, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 97619, 10, -4 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 56103, 10, -4 }, { 107619, 10, -4 }, { 51815, 10, -4 }, { 65719, 10, -4 }, { 38596, 10, -4 }, { 3907, 10, -3 }, { 47826, 10, -4 }, { 58396, 10, -4 }, { 65741, 10, -4 }, { 60953, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 74519, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 64519, 10, -4 }, { 98819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 63815, 10, -4 }, { 37144, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 68848, 10, -4 }, { 42177, 10, -4 }, { 88819, 10, -4 }, { 103819, 10, -4 }, { 118819, 10, -4 } }, y { { 40355, 10, -4 }, { -5714, 10, -4 }, { -14374, 10, -4 }, { -40355, 10, -4 }, { -23034, 10, -4 }, { -13761, 10, -4 }, { -23266, 10, -4 }, { -5714, 10, -4 }, { -10714, 10, -4 }, { 2334, 10, -4 }, { -714, 10, -4 }, { -5714, 10, -4 }, { -30709, 10, -4 }, { -25328, 10, -4 }, { 11839, 10, -4 }, { -15714, 10, -4 }, { 4286, 10, -4 }, { -14374, 10, -4 }, { -23034, 10, -4 }, { -14374, 10, -4 }, { -23034, 10, -4 }, { -10714, 10, -4 }, { -714, 10, -4 }, { 13901, 10, -4 }, { 19282, 10, -4 }, { -31694, 10, -4 }, { 23406, 10, -4 }, { 28787, 10, -4 }, { 30849, 10, -4 }, { -31694, 10, -4 }, { -29159, 10, -4 }, { -344, 10, -4 }, { -26568, 10, -4 }, { -35324, 10, -4 }, { -3485, 10, -3 }, { -31395, 10, -4 }, { -26607, 10, -4 }, { -19262, 10, -4 }, { -21914, 10, -4 }, { 10486, 10, -4 }, { -9004, 10, -4 }, { -25155, 10, -4 }, { -2914, 10, -3 }, { -19743, 10, -4 }, { -23034, 10, -4 }, { -13814, 10, -4 }, { 2386, 10, -4 }, { 9286, 10, -4 }, { 18003, 10, -4 }, { -33815, 10, -4 }, { -378, 10, -2 }, { 24685, 10, -4 }, { 33402, 10, -4 }, { -5714, 10, -4 }, { -14374, 10, -4 }, { -40355, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 9, 10, 11, 15, 15, 16, 17, 18, 21, 22, 24, 25, 27, 28 }, aid2 { 8, 9, 10, 11, 16, 11, 17, 24, 25, 22, 23, 2, 3, 23, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 59, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A3900000000000000000000000000000160000000306000 00000000005801F400001F00000800000C3CE19E0E32C8F30C1200A80324F24C00828020210220 08D8213864980834F6C0919184700865A000C8D80798ECC44E8000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E,3S,5R)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5- dihydroxy-hept-6-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-2-indolyl]-3,5 -dihydroxy-6-heptenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5 -dihydroxyhept-6-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-indol-2-yl]-3, 5-bis(oxidanyl)hept-6-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E,3S,5R)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5- dihydroxy-hept-6-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17 (25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14 H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "FJLGEFLZQAZZCD-JUFISIKESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 411184587, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C24H26FNO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 411465943, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC =C(C=C3)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 827, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 411184587, 10, -6 } } }, count { heavy-atom 30, 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 } }