PC-Compound ::= { id { id cid 133063 }, 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 }, element { s, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 5, 6, 7, 22, 22, 22, 22, 15, 9, 16, 30, 10, 11, 23, 12, 24, 25, 13, 26, 27, 14, 28, 29, 14, 15, 17, 18, 19, 31, 32, 20, 33, 20, 34, 21, 35, 36, 37, 38, 39, 40 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 11, bottom 10, below 23, 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 }, conformers { { x { { 89387, 10, -4 }, { 106591, 10, -4 }, { 92889, 10, -4 }, { 103089, 10, -4 }, { 80785, 10, -4 }, { 84287, 10, -4 }, { 94487, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 3732, 10, -3 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 97989, 10, -4 }, { 54641, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 45981, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 95319, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -11045, 10, -4 }, { -21245, 10, -4 }, { -24747, 10, -4 }, { -7543, 10, -4 }, { -5946, 10, -4 }, { -19647, 10, -4 }, { -2443, 10, -4 }, { 44, 10, -2 }, { 94, 10, -2 }, { 194, 10, -2 }, { 44, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { 194, 10, -2 }, { 4054, 10, -4 }, { 94, 10, -2 }, { 24747, 10, -4 }, { 9192, 10, -4 }, { 44, 10, -2 }, { 19609, 10, -4 }, { 94, 10, -2 }, { -16145, 10, -4 }, { 32, 10, -2 }, { 25226, 10, -4 }, { 18324, 10, -4 }, { -349, 10, -4 }, { -349, 10, -4 }, { 2915, 10, -3 }, { 2915, 10, -3 }, { -18, 10, -2 }, { 1415, 10, -3 }, { 1415, 10, -3 }, { 30947, 10, -4 }, { 6072, 10, -4 }, { -349, 10, -4 }, { -349, 10, -4 }, { 22729, 10, -4 }, { 1477, 10, -3 }, { 125, 10, -2 }, { 4031, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 13, 13, 14, 15, 17, 18 }, aid2 { 8, 14, 15, 17, 18, 20, 20 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 461, 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 7 }, { 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 1 }, { 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 5 }, { 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 '00000371E0723180400000000000000000000000000000000000306000 000000000000C10000001F04100000000C2CC19814320682C00002800220420070020000202000 0888800E088808262280911384300024D011888807B0C0B00E8000010000180000100002800030 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 "[(3R)-3-(propylamino)tetralin-5-yl] trifluoromethanesulfonate" }, { 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 "trifluoromethanesulfonic acid [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] tris(fluoranyl)methanesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "trifluoromethanesulfonic acid [(3R)-3-(propylamino)tetralin-5-yl] 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/C14H18F3NO3S/c1-2-8-18-11-7-6-10-4-3-5-13(12(10)9-1 1)21-22(19,20)14(15,16)17/h3-5,11,18H,2,6-9H2,1H3/t11-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ZRWGXXAMGVLDQT-LLVKDONJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 39, 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 { 337095949, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C14H18F3NO3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 33735783, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCNC1CCC2=C(C1)C(=CC=C2)OS(=O)(=O)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCN[C@@H]1CCC2=C(C1)C(=CC=C2)OS(=O)(=O)C(F)(F)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 { 638, 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 { 337095949, 10, -6 } } }, count { heavy-atom 22, 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 1, tautomers 1 } }