PC-Compound ::= { id { id cid 193943 }, 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 }, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 7, 11, 8, 37, 18, 19, 9, 18, 35, 8, 12, 13, 9, 27, 10, 28, 11, 14, 15, 29, 30, 31, 32, 33, 34, 16, 36, 17, 38, 17, 19, 39, 20, 21, 22, 23, 40, 41, 42, 24, 43, 25, 44, 26, 45, 26, 46 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 7, bottom 9, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 10, bottom 8, below 28, 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 }, conformers { { x { { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 77953, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 2903, 10, -3 }, { 2403, 10, -3 }, { 6029, 10, -3 }, { 6029, 10, -3 }, { 6935, 10, -3 }, { 6935, 10, -3 }, { 3403, 10, -3 }, { 77991, 10, -4 }, { 3403, 10, -3 }, { 86671, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 48059, 10, -4 }, { 34399, 10, -4 }, { 2593, 10, -3 }, { 2366, 10, -3 }, { 2403, 10, -3 }, { 1783, 10, -3 }, { 2403, 10, -3 }, { 48059, 10, -4 }, { 60218, 10, -4 }, { 2, 10, 0 }, { 60218, 10, -4 }, { 74708, 10, -4 }, { 8975, 10, -3 }, { 92052, 10, -4 }, { 83591, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 } }, y { { -3933, 10, -3 }, { 3567, 10, -3 }, { 1567, 10, -3 }, { 567, 10, -3 }, { 5428, 10, -4 }, { 567, 10, -3 }, { 3067, 10, -3 }, { 2067, 10, -3 }, { 1567, 10, -3 }, { 2067, 10, -3 }, { 3067, 10, -3 }, { 3933, 10, -3 }, { 3067, 10, -3 }, { 15323, 10, -4 }, { 36016, 10, -4 }, { 20462, 10, -4 }, { 30878, 10, -4 }, { 67, 10, -3 }, { 15428, 10, -4 }, { -933, 10, -3 }, { 20395, 10, -4 }, { -1433, 10, -3 }, { -1433, 10, -3 }, { -2433, 10, -3 }, { -2433, 10, -3 }, { -2933, 10, -3 }, { 1447, 10, -3 }, { 1257, 10, -3 }, { 4243, 10, -3 }, { 447, 10, -2 }, { 3623, 10, -3 }, { 3687, 10, -3 }, { 3067, 10, -3 }, { 2447, 10, -3 }, { 257, 10, -3 }, { 9124, 10, -4 }, { 1877, 10, -3 }, { 42216, 10, -4 }, { 33999, 10, -4 }, { 15014, 10, -4 }, { 23474, 10, -4 }, { 25776, 10, -4 }, { -1123, 10, -3 }, { -1123, 10, -3 }, { -2743, 10, -3 }, { -2743, 10, -3 } }, style { annotation { wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 10, 11, 14, 15, 16, 20, 20, 22, 23, 24, 25 }, aid2 { 3, 6, 11, 14, 15, 16, 17, 17, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 544, 10, 0 } }, { 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 2 }, { 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 3 }, { 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 '00000371E07A3900000000000000000000000000000000000000346080 000000000000914000001F00100800000C7CE1980E320682C006008802A1521000820800242000 0888810E0CC80F363284B51B867928E6D6119BA987D8CDF0DE2000020000080000400004000010 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 "N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]-4-f luoro-benzamide" }, { 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 "N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1- benzopyran-4-yl]-4-fluorobenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochrome n-4-yl]-4-fluorobenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(3R,4S)-6-ethanoyl-2,2-dimethyl-3-oxidanyl-3,4-dihydrochr omen-4-yl]-4-fluoranyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]-4-f luoro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20( 2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18 +/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "RCLXAPJEFHPYEG-ZWKOTPCHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 23, 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 { 357137636, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H20FNO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 357375503, 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(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC=C(C=C3)F)O)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)C1=CC2=C(C=C1)OC([C@@H]([C@H]2NC(=O)C3=CC=C(C=C3)F)O)( C)C" }, { 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 { 756, 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 { 357137636, 10, -6 } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }