PC-Compounds ::= { { id { id cid 18552806 }, 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, n, 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, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 32, 9, 12, 17, 20, 5, 7, 12, 16, 12, 30, 8, 9, 10, 11, 21, 13, 22, 14, 23, 15, 24, 15, 25, 26, 17, 27, 18, 19, 28, 20, 29, 31 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 16, rtop 17, rbottom 27, parity same, 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 }, conformers { { x { { 30325, 10, -4 }, { 6162, 10, -3 }, { 13987, 10, -4 }, { 4853, 10, -3 }, { 39019, 10, -4 }, { 45742, 10, -4 }, { 5662, 10, -3 }, { 5662, 10, -3 }, { 6471, 10, -3 }, { 47959, 10, -4 }, { 6528, 10, -3 }, { 5162, 10, -3 }, { 47959, 10, -4 }, { 6528, 10, -3 }, { 5662, 10, -3 }, { 31588, 10, -4 }, { 22077, 10, -4 }, { 18987, 10, -4 }, { 8987, 10, -4 }, { 5897, 10, -4 }, { 70606, 10, -4 }, { 4259, 10, -3 }, { 70649, 10, -4 }, { 4259, 10, -3 }, { 70649, 10, -4 }, { 5662, 10, -3 }, { 32876, 10, -4 }, { 22631, 10, -4 }, { 5342, 10, -4 }, { 48264, 10, -4 }, { 0, 10, 0 }, { 40325, 10, -4 } }, y { { 0, 10, 0 }, { 76588, 10, -4 }, { 73467, 10, -4 }, { 67078, 10, -4 }, { 63988, 10, -4 }, { 84679, 10, -4 }, { 612, 10, -2 }, { 512, 10, -2 }, { 67078, 10, -4 }, { 462, 10, -2 }, { 462, 10, -2 }, { 76588, 10, -4 }, { 362, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 70679, 10, -4 }, { 67589, 10, -4 }, { 58078, 10, -4 }, { 58078, 10, -4 }, { 67589, 10, -4 }, { 65162, 10, -4 }, { 493, 10, -2 }, { 493, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 25, 10, -1 }, { 76744, 10, -4 }, { 53062, 10, -4 }, { 53062, 10, -4 }, { 90343, 10, -4 }, { 69505, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 7, 8, 8, 10, 11, 13, 14, 17, 18, 19 }, aid2 { 9, 12, 17, 20, 7, 12, 9, 10, 11, 13, 14, 15, 15, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 402, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07320004010000000000000000000000001220000003000 0000000000000001C000001E04180000000C0CE5D806B10482400448A802BC73E004920A00E422 00198801260CD80C26B284BD1B863928E4C81108A9879880000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(E)-2-furylmethyleneamino]-4-phenyl-thiazol-2-imine;hyd robromide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(E)-2-furanylmethylideneamino]-4-phenyl-2-thiazolimine; hydrobromide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(E)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thi azol-2-imine;hydrobromide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(E)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thiazol-2- imine;hydrobromide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(E)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thiazol-2- imine;hydrobromide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-2-furfurylidene-(2-imino-4-phenyl-4-thiazolin-3-yl)ami ne;hydrobromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H11N3OS.BrH/c15-14-17(16-9-12-7-4-8-18-12)13(1 0-19-14)11-5-2-1-3-6-11;/h1-10,15H;1H/b15-14?,16-9+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SMIOUIMXEJUVIN-PZKBXWDHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.98845" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H12BrN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CSC(=N)N2N=CC3=CC=CO3.Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CSC(=N)N2/N=C/C3=CC=CO3.Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 779, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.98845" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }