PC-Compounds ::= { { id { id cid 51361283 }, 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 }, element { br, s, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 14, 17, 19, 12, 21, 6, 9, 11, 8, 9, 7, 8, 10, 22, 23, 12, 13, 16, 17, 14, 24, 18, 15, 25, 15, 26, 19, 27, 28, 20, 29, 30, 21, 31, 32 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 37873, 10, -4 }, { 77157, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 5855, 10, -3 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 51871, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 53967, 10, -4 }, { 41924, 10, -4 }, { 77157, 10, -4 }, { 45316, 10, -4 }, { 86668, 10, -4 }, { 86668, 10, -4 }, { 64019, 10, -4 }, { 62375, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 59636, 10, -4 }, { 38815, 10, -4 }, { 75241, 10, -4 }, { 44678, 10, -4 }, { 91683, 10, -4 }, { 91683, 10, -4 } }, y { { -4894, 10, -4 }, { 18216, 10, -4 }, { -6804, 10, -4 }, { -9894, 10, -4 }, { -22942, 10, -4 }, { -6847, 10, -4 }, { 2658, 10, -4 }, { -14894, 10, -4 }, { -19894, 10, -4 }, { 10101, 10, -4 }, { -4894, 10, -4 }, { -14894, 10, -4 }, { -24894, 10, -4 }, { -9894, 10, -4 }, { -19894, 10, -4 }, { 19879, 10, -4 }, { 9073, 10, -4 }, { -22984, 10, -4 }, { 24894, 10, -4 }, { -19894, 10, -4 }, { -9894, 10, -4 }, { -262, 10, -4 }, { 7537, 10, -4 }, { 1306, 10, -4 }, { -31094, 10, -4 }, { -22994, 10, -4 }, { 22391, 10, -4 }, { 3709, 10, -4 }, { -28881, 10, -4 }, { 31061, 10, -4 }, { -23538, 10, -4 }, { -625, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 9, 10, 10, 11, 12, 13, 14, 16, 18, 20 }, aid2 { 17, 19, 12, 21, 6, 9, 11, 8, 9, 8, 13, 16, 17, 14, 18, 15, 15, 19, 20, 21 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 372, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07B20004010000000000000000000000001624480002C00 0000000000005801FE00001E0440000001AC0CE5DF06BDB59F0C1C48AC03BE77E4048388AD373A B449D839BE7CF88E6EFAE4BDBB9739A8EEC013F8EBF798D9F39E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromo-2-(2-furyl)-3-(3-thienylmethyl)imidazo[1,2-a]pyrid ine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromo-2-(2-furanyl)-3-(3-thiophenylmethyl)imidazo[1,2-a] pyridine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromo-2-(furan-2-yl)-3-(thiophen-3-ylmethyl)imidazo[1,2- a]pyridine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromo-2-(furan-2-yl)-3-(thiophen-3-ylmethyl)imidazo[1,2- a]pyridine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromanyl-2-(furan-2-yl)-3-(thiophen-3-ylmethyl)imidazo[1 ,2-a]pyridine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromo-2-(2-furyl)-3-(3-thenyl)imidazo[1,2-a]pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H11BrN2OS/c17-12-3-4-15-18-16(14-2-1-6-20-14)1 3(19(15)9-12)8-11-5-7-21-10-11/h1-7,9-10H,8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MPFSIFRPGZMJHH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "357.97755" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11BrN2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)C2=C(N3C=C(C=CC3=N2)Br)CC4=CSC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)C2=C(N3C=C(C=CC3=N2)Br)CC4=CSC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 587, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "357.97755" } }, count { heavy-atom 21, 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 } } }