PC-Compound ::= { id { id cid 3047717 }, 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 }, element { o, o, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 11, 19, 11, 6, 9, 13, 5, 7, 10, 11, 6, 20, 21, 12, 22, 8, 23, 24, 9, 25, 26, 27, 28, 14, 15, 29, 30, 31, 32, 33, 34, 16, 35, 17, 36, 18, 37, 18, 38, 39, 40, 41, 42 }, order { single, single, double, 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, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 12, below 22, parity any, 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 }, conformers { { x { { 49192, 10, -4 }, { 64979, 10, -4 }, { 2901, 10, -3 }, { 50916, 10, -4 }, { 46577, 10, -4 }, { 36828, 10, -4 }, { 46577, 10, -4 }, { 36828, 10, -4 }, { 2901, 10, -3 }, { 59926, 10, -4 }, { 55029, 10, -4 }, { 34603, 10, -4 }, { 2, 10, 0 }, { 60673, 10, -4 }, { 68188, 10, -4 }, { 69683, 10, -4 }, { 77198, 10, -4 }, { 77945, 10, -4 }, { 53304, 10, -4 }, { 46577, 10, -4 }, { 52622, 10, -4 }, { 28805, 10, -4 }, { 52622, 10, -4 }, { 46577, 10, -4 }, { 39518, 10, -4 }, { 31981, 10, -4 }, { 2632, 10, -3 }, { 22965, 10, -4 }, { 28558, 10, -4 }, { 33223, 10, -4 }, { 40647, 10, -4 }, { 1731, 10, -3 }, { 14414, 10, -4 }, { 2269, 10, -3 }, { 5555, 10, -3 }, { 67725, 10, -4 }, { 70146, 10, -4 }, { 82321, 10, -4 }, { 83531, 10, -4 }, { 58956, 10, -4 }, { 55854, 10, -4 }, { 47653, 10, -4 } }, y { { 14552, 10, -4 }, { 7428, 10, -4 }, { -7683, 10, -4 }, { -2683, 10, -4 }, { -11692, 10, -4 }, { -13918, 10, -4 }, { 6327, 10, -4 }, { 8552, 10, -4 }, { 2317, 10, -4 }, { -7022, 10, -4 }, { 6432, 10, -4 }, { -23667, 10, -4 }, { -12022, 10, -4 }, { -16994, 10, -4 }, { -1388, 10, -4 }, { -21332, 10, -4 }, { -5727, 10, -4 }, { -15699, 10, -4 }, { 23667, 10, -4 }, { -17892, 10, -4 }, { -13072, 10, -4 }, { -16725, 10, -4 }, { 7707, 10, -4 }, { 12527, 10, -4 }, { 14138, 10, -4 }, { 12418, 10, -4 }, { 7903, 10, -4 }, { 938, 10, -4 }, { -22287, 10, -4 }, { -29711, 10, -4 }, { -25046, 10, -4 }, { -6435, 10, -4 }, { -14712, 10, -4 }, { -17608, 10, -4 }, { -20486, 10, -4 }, { 4794, 10, -4 }, { -27515, 10, -4 }, { -2235, 10, -4 }, { -18389, 10, -4 }, { 21117, 10, -4 }, { 29318, 10, -4 }, { 26217, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 10, 10, 14, 15, 16, 17 }, aid2 { 11, 22, 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 312, 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 3 }, { 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 0 }, { 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 '00000371E07A3000000000000000000000000000000000000000300000 000580000000010000001E00000000000E28C19806320883000400880220D20800020000200000 08880108008808203280951084200024C001888807BCD9E28F8000000000000000000000000000 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 "methyl 1,2-dimethyl-4-phenyl-azepane-4-carboxylate" }, { 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 "1,2-dimethyl-4-phenyl-4-azepanecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 1,2-dimethyl-4-phenylazepane-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 1,2-dimethyl-4-phenyl-azepane-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1,2-dimethyl-4-phenyl-azepane-4-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H23NO2/c1-13-12-16(15(18)19-3,10-7-11-17(13)2)14 -8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "RAAFYFKWMRWOIT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 29, 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 { 261172879, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H23NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 26135932, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1CC(CCCN1C)(C2=CC=CC=C2)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1CC(CCCN1C)(C2=CC=CC=C2)C(=O)OC" }, { 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 { 295, 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 { 261172879, 10, -6 } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }