PC-Compound ::= { id { id cid 146571 }, 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 }, element { f, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 29 }, aid2 { 25, 9, 15, 29, 52, 30, 53, 29, 30, 16, 26, 27, 28, 10, 11, 13, 14, 31, 32, 12, 17, 15, 18, 19, 20, 16, 33, 34, 35, 36, 37, 38, 21, 39, 22, 40, 23, 41, 24, 42, 22, 43, 28, 25, 44, 25, 45, 49, 50, 51, 46, 47, 48, 30 }, order { single, single, single, single, single, single, single, double, double, single, single, single, triple, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 11, bottom 10, below 13, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 76504, 10, -4 }, { 49939, 10, -4 }, { 25262, 10, -4 }, { 51243, 10, -4 }, { 33922, 10, -4 }, { 42582, 10, -4 }, { 184, 10, -2 }, { 0, 10, 0 }, { 44103, 10, -4 }, { 4103, 10, -3 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 52204, 10, -4 }, { 31252, 10, -4 }, { 44103, 10, -4 }, { 28178, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 61332, 10, -4 }, { 51175, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 69432, 10, -4 }, { 59276, 10, -4 }, { 68404, 10, -4 }, { 15326, 10, -4 }, { 11696, 10, -4 }, { 866, 10, -3 }, { 33922, 10, -4 }, { 42582, 10, -4 }, { 47171, 10, -4 }, { 41257, 10, -4 }, { 2511, 10, -3 }, { 31024, 10, -4 }, { 41593, 10, -4 }, { 49477, 10, -4 }, { 34319, 10, -4 }, { 28405, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 61969, 10, -4 }, { 45516, 10, -4 }, { 11951, 10, -4 }, { 75092, 10, -4 }, { 58638, 10, -4 }, { 7096, 10, -4 }, { 7539, 10, -4 }, { 16296, 10, -4 }, { 21226, 10, -4 }, { 13421, 10, -4 }, { 9427, 10, -4 }, { 19892, 10, -4 }, { 56612, 10, -4 } }, y { { 47703, 10, -4 }, { 162, 10, -2 }, { 97872, 10, -4 }, { 92872, 10, -4 }, { 82872, 10, -4 }, { 107872, 10, -4 }, { 47471, 10, -4 }, { 12, 10, -2 }, { 24247, 10, -4 }, { 33763, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 30111, 10, -4 }, { 35859, 10, -4 }, { 8153, 10, -4 }, { 45375, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 26028, 10, -4 }, { 40058, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 31892, 10, -4 }, { 45922, 10, -4 }, { 41839, 10, -4 }, { 56987, 10, -4 }, { 40051, 10, -4 }, { 62, 10, -2 }, { 92872, 10, -4 }, { 97872, 10, -4 }, { 34616, 10, -4 }, { 39959, 10, -4 }, { 35007, 10, -4 }, { 29663, 10, -4 }, { 2484, 10, -4 }, { 506, 10, -3 }, { 46227, 10, -4 }, { 51571, 10, -4 }, { 324, 10, -2 }, { 0, 10, 0 }, { 19861, 10, -4 }, { 4259, 10, -3 }, { 243, 10, -2 }, { 2936, 10, -3 }, { 52089, 10, -4 }, { 44208, 10, -4 }, { 35451, 10, -4 }, { 35895, 10, -4 }, { 58893, 10, -4 }, { 62887, 10, -4 }, { 55081, 10, -4 }, { 94772, 10, -4 }, { 95972, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 12, 13, 13, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 10, 12, 17, 18, 19, 20, 21, 22, 23, 24, 22, 25, 25 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 537, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B3900000000000000000000000000000120000000306000 000000000048014000001F00000800000C44E1980E320883000600980620D20802220000200000 08880048088809A62280B11886300024C00109A80FB0C0F00EC000020000100000800004000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobe nzofuran-5-carbonitrile;oxalic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobe nzofuran-5-carbonitrile;oxalic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-ben zofuran-5-carbonitrile;oxalic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-ben zofuran-5-carbonitrile;ethanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)phthalan- 5-carbonitrile;oxalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8 -6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H 3;(H,3,4)(H,5,6)/t20-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "KTGRHKOEFSJQNS-BDQAORGHSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4141591, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H23FN2O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 414426823, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C( =O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4141591, 10, -4 } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }