PC-Compound ::= { id { id cid 4832414 }, 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, 61, 62 }, element { s, f, f, f, o, 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, 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, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34, 35, 35, 36, 36, 37, 39, 39, 39 }, aid2 { 14, 18, 38, 38, 38, 23, 30, 22, 39, 27, 62, 27, 32, 14, 19, 31, 32, 55, 13, 14, 15, 16, 40, 41, 17, 42, 27, 43, 44, 20, 21, 19, 25, 26, 22, 45, 24, 46, 23, 24, 47, 28, 48, 29, 49, 29, 50, 51, 32, 52, 53, 34, 35, 34, 36, 38, 54, 37, 56, 37, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 13, lbottom 14, right 15, rtop 17, rbottom 42, 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, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 46783, 10, -4 }, { 162619, 10, -4 }, { 166279, 10, -4 }, { 148959, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 127619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 112619, 10, -4 }, { 137619, 10, -4 }, { 122619, 10, -4 }, { 152619, 10, -4 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 157619, 10, -4 }, { 152619, 10, -4 }, { 157619, 10, -4 }, { 107619, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 139519, 10, -4 }, { 124519, 10, -4 }, { 139519, 10, -4 }, { 163819, 10, -4 }, { 155719, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 65719, 10, -4 } }, y { { 5363, 10, -4 }, { -2685, 10, -4 }, { -16345, 10, -4 }, { -6345, 10, -4 }, { -11345, 10, -4 }, { 5976, 10, -4 }, { 31956, 10, -4 }, { 23296, 10, -4 }, { -11345, 10, -4 }, { -10732, 10, -4 }, { -28665, 10, -4 }, { -2685, 10, -4 }, { 5976, 10, -4 }, { -2685, 10, -4 }, { -11345, 10, -4 }, { 14636, 10, -4 }, { -11345, 10, -4 }, { 2315, 10, -4 }, { -7685, 10, -4 }, { -2685, 10, -4 }, { -20005, 10, -4 }, { -2685, 10, -4 }, { -11345, 10, -4 }, { -20005, 10, -4 }, { 7315, 10, -4 }, { -12685, 10, -4 }, { 23296, 10, -4 }, { 2315, 10, -4 }, { -7685, 10, -4 }, { -20005, 10, -4 }, { -28665, 10, -4 }, { -20005, 10, -4 }, { -20005, 10, -4 }, { -20005, 10, -4 }, { -37326, 10, -4 }, { -28665, 10, -4 }, { -37326, 10, -4 }, { -11345, 10, -4 }, { 5976, 10, -4 }, { 199, 10, -3 }, { 9961, 10, -4 }, { -16714, 10, -4 }, { 18621, 10, -4 }, { 1065, 10, -3 }, { 2685, 10, -4 }, { -25375, 10, -4 }, { -25375, 10, -4 }, { 13515, 10, -4 }, { -18885, 10, -4 }, { 5415, 10, -4 }, { -10785, 10, -4 }, { -22126, 10, -4 }, { -26111, 10, -4 }, { -14636, 10, -4 }, { -34035, 10, -4 }, { -42695, 10, -4 }, { -28665, 10, -4 }, { -42695, 10, -4 }, { -224, 10, -4 }, { 5976, 10, -4 }, { 12176, 10, -4 }, { 37326, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 12, 17, 17, 18, 18, 19, 20, 21, 22, 23, 25, 26, 28, 31, 31, 33, 33, 35, 36 }, aid2 { 14, 18, 14, 19, 15, 20, 21, 19, 25, 26, 22, 24, 23, 24, 28, 29, 29, 34, 35, 34, 36, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 873, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B39804000000000000000000000000001600000003060C0 00000000005801F400001F04100800000C0CA1DE1232CFB2C81608AC0325F25C0283F8A0612A38 48983D76EC980F26B2E4B19F87782AE4D411FAE80798D1120E2000014000004100400002800000 8200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxo-2-[3-(triflu oromethyl)anilino]ethoxy]phenyl]pent-4-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxo-2-[3-(triflu oromethyl)anilino]ethoxy]phenyl]-4-pentenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxo-2-[3-(triflu oromethyl)anilino]ethoxy]phenyl]pent-4-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxidanylidene-2- [[3-(trifluoromethyl)phenyl]amino]ethoxy]phenyl]pent-4-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[4-[2-keto-2-[3-(trifluoromethyl )anilino]ethoxy]-3-methoxy-phenyl]pent-4-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C28H23F3N2O5S/c1-37-23-14-17(13-18(10-12-26(35)36)2 7-33-21-7-2-3-8-24(21)39-27)9-11-22(23)38-16-25(34)32-20-6-4-5-19(15-20)28(29, 30)31/h2-9,11,13-15H,10,12,16H2,1H3,(H,32,34)(H,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "JUMLYFZJIACGKY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 556127978, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C28H23F3N2O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 55655283, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=CC(=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC =CC(=C4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=CC(=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC =CC(=C4)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 556127978, 10, -6 } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }