PC-Compound ::= { id { id cid 54172093 }, 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 }, element { s, 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, 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 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 6, 12, 22, 52, 22, 6, 7, 11, 9, 10, 17, 8, 12, 18, 13, 14, 19, 22, 30, 15, 16, 21, 31, 32, 20, 15, 33, 16, 34, 35, 36, 25, 26, 23, 37, 38, 39, 40, 24, 41, 42, 43, 44, 24, 45, 46, 27, 47, 28, 48, 29, 49, 29, 50, 51 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 19, bottom 22, below 30, 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, 50, 51, 52 }, conformers { { x { { 46783, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 46783, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 100719, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 2866, 10, -3 }, { 97988, 10, -4 }, { 89519, 10, -4 }, { 87249, 10, -4 }, { 2866, 10, -3 }, { 47826, 10, -4 }, { 3907, 10, -3 }, { 38596, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 86419, 10, -4 }, { 110719, 10, -4 }, { 94519, 10, -4 }, { 118819, 10, -4 }, { 110719, 10, -4 }, { 118819, 10, -4 } }, y { { -7555, 10, -4 }, { 17813, 10, -4 }, { 493, 10, -4 }, { 854, 10, -3 }, { 493, 10, -4 }, { 493, 10, -4 }, { 5493, 10, -4 }, { 493, 10, -4 }, { 9153, 10, -4 }, { 493, 10, -4 }, { 18045, 10, -4 }, { -4507, 10, -4 }, { -8168, 10, -4 }, { 9153, 10, -4 }, { -8168, 10, -4 }, { 9153, 10, -4 }, { -8168, 10, -4 }, { 10493, 10, -4 }, { 17813, 10, -4 }, { -9507, 10, -4 }, { 25488, 10, -4 }, { 9153, 10, -4 }, { 5493, 10, -4 }, { -4507, 10, -4 }, { -16828, 10, -4 }, { -8168, 10, -4 }, { -25488, 10, -4 }, { -16828, 10, -4 }, { -25488, 10, -4 }, { 3784, 10, -4 }, { 15125, 10, -4 }, { 22924, 10, -4 }, { -13537, 10, -4 }, { 14522, 10, -4 }, { -13537, 10, -4 }, { 14522, 10, -4 }, { 16693, 10, -4 }, { 20913, 10, -4 }, { 23182, 10, -4 }, { 14713, 10, -4 }, { -15707, 10, -4 }, { 29629, 10, -4 }, { 30103, 10, -4 }, { 21348, 10, -4 }, { 8593, 10, -4 }, { -7607, 10, -4 }, { -16828, 10, -4 }, { -2798, 10, -4 }, { -30858, 10, -4 }, { -16828, 10, -4 }, { -30858, 10, -4 }, { 17813, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 7, 8, 8, 9, 10, 10, 12, 13, 14, 17, 17, 18, 20, 23, 25, 26, 27, 28 }, aid2 { 6, 12, 6, 7, 12, 18, 13, 14, 19, 15, 16, 20, 15, 16, 25, 26, 23, 24, 24, 27, 28, 29, 29 } } } } } }, 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 { 545, 10, 0 } }, { 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 4 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B30004000000000000000000000000001600000003060C0 00000000005801F400001E04000800000C28C1DE0432C9B30C1208AC0324F24C0083F0A0610A38 48D83DB864980A20E2E091B1846008608000F8C8071080000E0800000000000100100000000000 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-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]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-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]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-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]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-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]-phenyl-am ino]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-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]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/C24H22N2O2S/c1-3-25-21-11-7-8-12-22(21)29-23(25)18- 13-15-20(16-14-18)26(17(2)24(27)28)19-9-5-4-6-10-19/h4-17H,3H2,1-2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "NMBOWWQNCRGBFS-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 { 61, 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 { 403148024, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H23N2O2S+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 40351662, 10, -5 } }, { 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)C3=CC=C(C=C3)N(C4=CC=CC=C4)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)C3=CC=C(C=C3)N(C4=CC=CC=C4)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 { 727, 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 { 403148024, 10, -6 } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }