PC-Compound ::= { id { id cid 53986282 }, 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 }, element { s, 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, 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 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 29, 29, 30 }, aid2 { 13, 16, 20, 54, 20, 28, 55, 28, 8, 9, 10, 11, 13, 15, 14, 20, 31, 12, 32, 33, 17, 18, 16, 25, 28, 34, 35, 23, 36, 37, 38, 27, 39, 40, 26, 21, 41, 22, 42, 21, 22, 24, 43, 44, 24, 45, 46, 29, 47, 30, 48, 49, 50, 51, 30, 52, 53 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 14, bottom 20, below 31, parity any, type tetrahedral }, planar { left 23, ltop 13, lbottom 45, right 24, rtop 19, rbottom 46, parity any, 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 }, conformers { { x { { 46783, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 122619, 10, -4 }, { 52619, 10, -4 }, { 107619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 122619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 127619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 115719, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 102249, 10, -4 }, { 104519, 10, -4 }, { 112988, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 65719, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 60953, 10, -4 }, { 65741, 10, -4 }, { 58396, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 133819, 10, -4 }, { 140719, 10, -4 } }, y { { -4864, 10, -4 }, { -22798, 10, -4 }, { -5477, 10, -4 }, { 11843, 10, -4 }, { 20504, 10, -4 }, { -5477, 10, -4 }, { 1123, 10, -3 }, { -14138, 10, -4 }, { 3183, 10, -4 }, { -5477, 10, -4 }, { 8183, 10, -4 }, { 3183, 10, -4 }, { 3183, 10, -4 }, { -22798, 10, -4 }, { 20736, 10, -4 }, { -1817, 10, -4 }, { -14138, 10, -4 }, { 3183, 10, -4 }, { -5477, 10, -4 }, { -14138, 10, -4 }, { -14138, 10, -4 }, { 3183, 10, -4 }, { 3183, 10, -4 }, { -5477, 10, -4 }, { 13183, 10, -4 }, { -6817, 10, -4 }, { 22798, 10, -4 }, { 11843, 10, -4 }, { 8183, 10, -4 }, { -1817, 10, -4 }, { -8768, 10, -4 }, { 9289, 10, -4 }, { 5304, 10, -4 }, { -2923, 10, -4 }, { 1062, 10, -4 }, { -19698, 10, -4 }, { -28167, 10, -4 }, { -25898, 10, -4 }, { 26932, 10, -4 }, { 21609, 10, -4 }, { -19507, 10, -4 }, { 8552, 10, -4 }, { -19507, 10, -4 }, { 8552, 10, -4 }, { 8552, 10, -4 }, { -10847, 10, -4 }, { 19383, 10, -4 }, { -13017, 10, -4 }, { 16731, 10, -4 }, { 24076, 10, -4 }, { 28864, 10, -4 }, { 11283, 10, -4 }, { -4917, 10, -4 }, { -22798, 10, -4 }, { 17213, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 10, 10, 11, 11, 16, 17, 18, 19, 19, 23, 25, 26, 29 }, aid2 { 13, 16, 11, 13, 14, 17, 18, 16, 25, 26, 21, 22, 21, 22, 24, 29, 30, 30 } } } } } }, charge 1, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 62, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3800400000000000000000000000000160000000306000 00000000005801F400001E04000800000C28C1DE0432C9B30C1208AC0324F24C0083F0A0610A38 48D83DB864980A20AAE091B1846008628000F8C8071080000E0800000000000100100000000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2 -yl)vinyl]anilino]propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2 -yl)ethenyl]anilino]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2 -yl)ethenyl]anilino]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl ]-(3-hydroxy-3-oxopropyl)amino]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2 -yl)vinyl]anilino]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C23H24N2O4S/c1-3-24-19-6-4-5-7-20(19)30-21(24)13-10 -17-8-11-18(12-9-17)25(15-14-22(26)27)16(2)23(28)29/h4-13,16H,3,14-15H2,1-2H3, (H-,26,27,28,29)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "BOJZYZQFIVRZSX-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 425153503, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C23H25N2O4S+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4255206, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)C(C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)C(C)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 425153503, 10, -6 } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }