PC-Compound ::= { id { id cid 23080936 }, 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 }, element { cl, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 25, 26, 26 }, aid2 { 49, 20, 13, 19, 23, 26, 24, 26, 47, 48, 11, 12, 37, 9, 10, 14, 27, 11, 13, 28, 12, 29, 30, 31, 32, 33, 34, 35, 36, 15, 16, 17, 38, 18, 39, 20, 40, 20, 41, 21, 22, 23, 42, 25, 43, 24, 25, 44, 45, 46 }, order { single, single, single, single, single, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 27, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 13, below 28, 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, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 38317, 10, -4 }, { 14766, 10, -4 }, { 40747, 10, -4 }, { 7619, 10, -3 }, { 7619, 10, -3 }, { 43317, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 49407, 10, -4 }, { 14766, 10, -4 }, { 58067, 10, -4 }, { 49407, 10, -4 }, { 66728, 10, -4 }, { 66728, 10, -4 }, { 58067, 10, -4 }, { 82026, 10, -4 }, { 20135, 10, -4 }, { 28796, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 28101, 10, -4 }, { 36072, 10, -4 }, { 14766, 10, -4 }, { 736, 10, -4 }, { 28796, 10, -4 }, { 736, 10, -4 }, { 28796, 10, -4 }, { 58067, 10, -4 }, { 44038, 10, -4 }, { 58067, 10, -4 }, { 86635, 10, -4 }, { 86635, 10, -4 }, { 48687, 10, -4 }, { 37948, 10, -4 }, { 48317, 10, -4 } }, y { { 0, 10, 0 }, { 24978, 10, -4 }, { 69978, 10, -4 }, { 68025, 10, -4 }, { 51931, 10, -4 }, { 111161, 10, -4 }, { 84978, 10, -4 }, { 64978, 10, -4 }, { 69978, 10, -4 }, { 69978, 10, -4 }, { 79978, 10, -4 }, { 79978, 10, -4 }, { 64978, 10, -4 }, { 54978, 10, -4 }, { 49978, 10, -4 }, { 49978, 10, -4 }, { 39978, 10, -4 }, { 39978, 10, -4 }, { 64978, 10, -4 }, { 34978, 10, -4 }, { 69978, 10, -4 }, { 54978, 10, -4 }, { 64978, 10, -4 }, { 54978, 10, -4 }, { 49978, 10, -4 }, { 59978, 10, -4 }, { 61878, 10, -4 }, { 73078, 10, -4 }, { 71055, 10, -4 }, { 64152, 10, -4 }, { 78902, 10, -4 }, { 85804, 10, -4 }, { 85804, 10, -4 }, { 78902, 10, -4 }, { 60229, 10, -4 }, { 60229, 10, -4 }, { 91178, 10, -4 }, { 53078, 10, -4 }, { 53078, 10, -4 }, { 36878, 10, -4 }, { 36878, 10, -4 }, { 76178, 10, -4 }, { 51878, 10, -4 }, { 43778, 10, -4 }, { 55831, 10, -4 }, { 64125, 10, -4 }, { 114261, 10, -4 }, { 114261, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 14, 14, 15, 16, 17, 18, 19, 19, 21, 22, 23, 24 }, aid2 { 14, 13, 15, 16, 17, 18, 20, 20, 21, 22, 23, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 402, 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 6 }, { 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 3 }, { 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 4 }, { 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 '00000371E07A39000400000000000000000000000001200000003C6080 000000000048014000001F00100800000D04E1980F300E82C00400800220420000020800202000 0888800E88881D272284B11AA63822A7D0158EA807D0F0EE0E8100000800004000020000100000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidi ne;hydrate;hydrochloride" }, { 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 "3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidi ne;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidi ne;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidi ne;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidi ne;hydrate;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H20FNO3.ClH.H2O/c20-15-3-1-13(2-4-15)17-7-8-21-1 0-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;;/h1-6,9,14,17,21H,7-8,10-12H2;1H; 1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "QRQSGFFISBKLMZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 383129964, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H23ClFNO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 383841623, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.O.Cl" }, { 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 { 407, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 383129964, 10, -6 } } }, count { heavy-atom 26, 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 3, tautomers 1 } }