PC-Compound ::= { id { id cid 54582345 }, 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, 54, 55, 56, 57, 58, 59, 60 }, element { s, f, f, f, 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, 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, h, h }, charge { { aid 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 14, 15, 34, 34, 34, 22, 54, 22, 35, 35, 11, 12, 14, 26, 32, 33, 13, 36, 37, 15, 17, 16, 38, 39, 19, 18, 22, 40, 41, 20, 42, 21, 43, 23, 44, 21, 45, 46, 24, 47, 27, 48, 27, 28, 29, 30, 31, 49, 30, 50, 31, 51, 52, 53, 55, 56, 57, 58, 59, 60, 35 }, order { single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 14, lbottom 44, right 23, rtop 47, rbottom 24, parity opposite, type planar }, planar { left 24, ltop 23, lbottom 48, right 27, rtop 49, rbottom 25, parity opposite, type planar } }, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 32152, 10, -4 }, { 46188, 10, -4 }, { 49849, 10, -4 }, { 59849, 10, -4 }, { 28115, 10, -4 }, { 15223, 10, -4 }, { 72169, 10, -4 }, { 63509, 10, -4 }, { 32152, 10, -4 }, { 107988, 10, -4 }, { 35259, 10, -4 }, { 2269, 10, -3 }, { 2858, 10, -3 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 31687, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 47988, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 25008, 10, -4 }, { 52988, 10, -4 }, { 62988, 10, -4 }, { 77988, 10, -4 }, { 97988, 10, -4 }, { 67988, 10, -4 }, { 82988, 10, -4 }, { 82988, 10, -4 }, { 92988, 10, -4 }, { 92988, 10, -4 }, { 112988, 10, -4 }, { 112988, 10, -4 }, { 54849, 10, -4 }, { 63509, 10, -4 }, { 40728, 10, -4 }, { 39084, 10, -4 }, { 23111, 10, -4 }, { 24755, 10, -4 }, { 37156, 10, -4 }, { 35512, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 51088, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 49888, 10, -4 }, { 66088, 10, -4 }, { 64888, 10, -4 }, { 79888, 10, -4 }, { 79888, 10, -4 }, { 96088, 10, -4 }, { 96088, 10, -4 }, { 23974, 10, -4 }, { 107619, 10, -4 }, { 116088, 10, -4 }, { 118358, 10, -4 }, { 118358, 10, -4 }, { 116088, 10, -4 }, { 107619, 10, -4 } }, y { { 23303, 10, -4 }, { 111061, 10, -4 }, { 124721, 10, -4 }, { 107401, 10, -4 }, { 82799, 10, -4 }, { 71232, 10, -4 }, { 116061, 10, -4 }, { 131061, 10, -4 }, { 39397, 10, -4 }, { 1403, 10, -3 }, { 48903, 10, -4 }, { 3635, 10, -3 }, { 56346, 10, -4 }, { 3135, 10, -3 }, { 2635, 10, -3 }, { 65851, 10, -4 }, { 4135, 10, -3 }, { 2135, 10, -3 }, { 3135, 10, -3 }, { 3635, 10, -3 }, { 2635, 10, -3 }, { 73294, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 116061, 10, -4 }, { 121061, 10, -4 }, { 45982, 10, -4 }, { 53782, 10, -4 }, { 59266, 10, -4 }, { 51467, 10, -4 }, { 62931, 10, -4 }, { 7073, 10, -3 }, { 4755, 10, -3 }, { 1515, 10, -3 }, { 3672, 10, -3 }, { 3945, 10, -3 }, { 2325, 10, -3 }, { 1732, 10, -3 }, { 28059, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 87414, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 28059, 10, -4 }, { 2579, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 12, 12, 15, 17, 18, 20, 25, 25, 26, 26, 28, 29 }, aid2 { 14, 15, 12, 14, 15, 17, 18, 20, 21, 21, 28, 29, 30, 31, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 633, 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 9 }, { 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 1 }, { 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 8 }, { 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 '00000371E07B3980400000000000000000000000000160000000306000 00000000005801F400001F04000800000C08C1DE1432C9B30C1208AC0324F24C0083F0A0610A38 48D83D3864980820B2E09191846008648000E8C8073480000E0800000000000100100000000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1, 3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate" }, { 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 "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1, 3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1, 3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1, 3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-tris(fluoranyl)ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1, 3-benzothiazol-3-ium-3-yl]butyric acid;2,2,2-trifluoroacetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H24N2O2S.C2HF3O2/c1-24(2)19-15-13-18(14-16-19)8- 3-6-11-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22;3-2(4,5)1(6)7/h3-6,8-11, 13-16H,7,12,17H2,1-2H3;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "BQJJJNLYSUPSJA-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 { 506148713, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C25H25F3N2O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50653721, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)O.C(=O )(C(F)(F)F)[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)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)O.C (=O)(C(F)(F)F)[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 { 113, 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 { 506148713, 10, -6 } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }