PC-Compounds ::= { { id { id cid 6603392 }, 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 }, element { br, s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 34, 10, 11, 5, 11, 12, 11, 13, 6, 10, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 13, 28, 14, 15, 16, 17, 29, 18, 30, 19, 31, 19, 32, 33 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 3083, 10, -3 }, { 35755, 10, -4 }, { 30755, 10, -4 }, { 46873, 10, -4 }, { 22665, 10, -4 }, { 12511, 10, -4 }, { 5482, 10, -4 }, { 8701, 10, -4 }, { 18906, 10, -4 }, { 25755, 10, -4 }, { 38846, 10, -4 }, { 33852, 10, -4 }, { 43792, 10, -4 }, { 4967, 10, -3 }, { 45603, 10, -4 }, { 59616, 10, -4 }, { 51481, 10, -4 }, { 65493, 10, -4 }, { 61426, 10, -4 }, { 7287, 10, -4 }, { 14907, 10, -4 }, { 0, 10, 0 }, { 169, 10, -3 }, { 8516, 10, -4 }, { 2563, 10, -4 }, { 24205, 10, -4 }, { 16642, 10, -4 }, { 30216, 10, -4 }, { 39437, 10, -4 }, { 62137, 10, -4 }, { 48959, 10, -4 }, { 7166, 10, -3 }, { 6507, 10, -3 }, { 4083, 10, -3 } }, y { { 0, 10, 0 }, { 81025, 10, -4 }, { 65637, 10, -4 }, { 65651, 10, -4 }, { 71515, 10, -4 }, { 69192, 10, -4 }, { 76879, 10, -4 }, { 86786, 10, -4 }, { 88873, 10, -4 }, { 81025, 10, -4 }, { 71515, 10, -4 }, { 56191, 10, -4 }, { 56199, 10, -4 }, { 48109, 10, -4 }, { 38974, 10, -4 }, { 49154, 10, -4 }, { 30884, 10, -4 }, { 41064, 10, -4 }, { 31929, 10, -4 }, { 65853, 10, -4 }, { 63474, 10, -4 }, { 79776, 10, -4 }, { 71974, 10, -4 }, { 92983, 10, -4 }, { 87664, 10, -4 }, { 9209, 10, -3 }, { 94645, 10, -4 }, { 51169, 10, -4 }, { 38326, 10, -4 }, { 54818, 10, -4 }, { 2522, 10, -3 }, { 41712, 10, -4 }, { 26913, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 3, 4, 4, 5, 12, 14, 14, 15, 16, 17, 18 }, aid2 { 10, 11, 5, 11, 12, 11, 13, 10, 13, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 303, 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 2 }, { 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 1 }, { 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 1 }, { 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 '00000371C0730000401000000000000000000000000162C000003060 0000000016005801F000001C04000000000C08C15E043D91970C1808A4033467640082F0AD711A B809D8343874988868E2E09911942008688002C8C8271080800E00000000000000000000000000 000200000000000000'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 "2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol e;hydrobromide" }, { 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 "2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol e;hydrobromide" }, { 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 "2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol e;hydrobromide" }, { 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 "2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol e;hydrobromide" }, { 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 "2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol e;hydrobromide" }, { 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 "2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol e;hydrobromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H14N2S.BrH/c1-2-6-11(7-3-1)12-10-17-13-8-4-5-9 -14(13)18-15(17)16-12;/h1-3,6-7,10H,4-5,8-9H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OQAUBKZYINMUOD-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.01393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H15BrN2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)N3C=C(N=C3S2)C4=CC=CC=C4.Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)N3C=C(N=C3S2)C4=CC=CC=C4.Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 455, 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 "334.01393" } }, count { heavy-atom 19, 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 2, tautomers -1 } } }