PC-Compound ::= { id { id cid 997672 }, 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 }, element { br, s, f, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 23, 6, 8, 22, 8, 9, 11, 8, 10, 7, 9, 12, 24, 25, 26, 11, 13, 27, 14, 15, 16, 17, 18, 28, 19, 29, 20, 30, 21, 31, 22, 32, 22, 33, 23, 34, 23, 35 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 84851, 10, -4 }, { 120687, 10, -4 }, { 75388, 10, -4 }, { 65878, 10, -4 }, { 90687, 10, -4 }, { 100687, 10, -4 }, { 75388, 10, -4 }, { 84851, 10, -4 }, { 6, 10, 0 }, { 65878, 10, -4 }, { 105687, 10, -4 }, { 5, 10, 0 }, { 100687, 10, -4 }, { 115687, 10, -4 }, { 45, 10, -1 }, { 45, 10, -1 }, { 105687, 10, -4 }, { 120687, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 115687, 10, -4 }, { 3, 10, 0 }, { 106513, 10, -4 }, { 9961, 10, -3 }, { 86777, 10, -4 }, { 63962, 10, -4 }, { 94487, 10, -4 }, { 118787, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 102587, 10, -4 }, { 126887, 10, -4 }, { 319, 10, -2 }, { 319, 10, -2 } }, y { { 1299, 10, -3 }, { 4943, 10, -4 }, { -21651, 10, -4 }, { 1799, 10, -3 }, { 49, 10, -2 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { 799, 10, -3 }, { 21038, 10, -4 }, { 1299, 10, -3 }, { 21081, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 1299, 10, -3 }, { 15111, 10, -4 }, { 19096, 10, -4 }, { 26931, 10, -4 }, { 26977, 10, -4 }, { -433, 10, -3 }, { 9699, 10, -4 }, { 2702, 10, -3 }, { -1039, 10, -4 }, { -1836, 10, -3 }, { -433, 10, -3 }, { 2702, 10, -3 }, { -1039, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 4, 5, 5, 6, 10, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 6, 8, 8, 9, 11, 8, 10, 9, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 22, 23, 23 } } } } } }, 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 { 397, 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 3 }, { 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 0 }, { 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 3 }, { 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 '00000371C07B0100401000000000000000000000000162C00000306000 00000016000001F400001D0440000001AC08C15E0C3D91970C1808A4033467640082F0AD711ABC 49D82C3874B88868E2E09911942008688002C8CA371080800E0200000000000000040000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]imidazo[2,1-b]th iazole" }, { 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 "6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]imidazo[2,1-b]th iazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]imidazo[2,1-b][1 ,3]thiazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]imidazo[2,1-b][1 ,3]thiazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(4-bromophenyl)-2-(4-fluorobenzyl)imidazo[2,1-b]thiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H12BrFN2S/c19-14-5-3-13(4-6-14)17-11-22-10-16(23 -18(22)21-17)9-12-1-7-15(20)8-2-12/h1-8,10-11H,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "MBMWQMAKXJEJRX-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 { 63, 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 { 38598886, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H12BrFN2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 387268683, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC(=CC=C1CC2=CN3C=C(N=C3S2)C4=CC=C(C=C4)Br)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC(=CC=C1CC2=CN3C=C(N=C3S2)C4=CC=C(C=C4)Br)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 { 455, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 38598886, 10, -5 } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }