PC-Compounds ::= { { id { id cid 1276569 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 14, 15, 8, 9, 17, 12, 14, 15, 14, 16, 17, 26, 8, 10, 13, 18, 10, 19, 28, 13, 15, 16, 20, 29, 21, 22, 30, 31, 32, 33, 34, 35, 23, 36, 24, 37, 25, 38, 24, 39, 40, 27, 41, 27, 42, 43 }, order { single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 15, right 13, rtop 29, rbottom 7, parity opposite, 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 }, conformers { { x { { 61391, 10, -4 }, { 42506, 10, -4 }, { 5843, 10, -3 }, { 45274, 10, -4 }, { 50274, 10, -4 }, { 7002, 10, -3 }, { 60121, 10, -4 }, { 65121, 10, -4 }, { 49294, 10, -4 }, { 5034, 10, -3 }, { 58311, 10, -4 }, { 37183, 10, -4 }, { 64189, 10, -4 }, { 53364, 10, -4 }, { 4837, 10, -3 }, { 40274, 10, -4 }, { 60509, 10, -4 }, { 75066, 10, -4 }, { 40634, 10, -4 }, { 27029, 10, -4 }, { 33424, 10, -4 }, { 53078, 10, -4 }, { 2, 10, 0 }, { 23219, 10, -4 }, { 55157, 10, -4 }, { 72099, 10, -4 }, { 64667, 10, -4 }, { 45732, 10, -4 }, { 70355, 10, -4 }, { 74418, 10, -4 }, { 81232, 10, -4 }, { 75715, 10, -4 }, { 37534, 10, -4 }, { 35265, 10, -4 }, { 43734, 10, -4 }, { 25182, 10, -4 }, { 35408, 10, -4 }, { 47181, 10, -4 }, { 1394, 10, -3 }, { 19088, 10, -4 }, { 50549, 10, -4 }, { 77995, 10, -4 }, { 65956, 10, -4 } }, y { { 24446, 10, -4 }, { 6885, 10, -4 }, { -18323, 10, -4 }, { 24432, 10, -4 }, { 3982, 10, -3 }, { -31195, 10, -4 }, { -2231, 10, -4 }, { -10892, 10, -4 }, { -14256, 10, -4 }, { -4311, 10, -4 }, { 14994, 10, -4 }, { 3031, 10, -3 }, { 6904, 10, -4 }, { 3031, 10, -3 }, { 14986, 10, -4 }, { 3982, 10, -3 }, { -28105, 10, -4 }, { -11937, 10, -4 }, { -19256, 10, -4 }, { 27987, 10, -4 }, { 47668, 10, -4 }, { -34796, 10, -4 }, { 35674, 10, -4 }, { 4558, 10, -3 }, { -44577, 10, -4 }, { -40976, 10, -4 }, { -47668, 10, -4 }, { -162, 10, -4 }, { 7552, 10, -4 }, { -18103, 10, -4 }, { -12585, 10, -4 }, { -5771, 10, -4 }, { -13886, 10, -4 }, { -22356, 10, -4 }, { -24625, 10, -4 }, { 22069, 10, -4 }, { 53542, 10, -4 }, { -3288, 10, -3 }, { 34362, 10, -4 }, { 50204, 10, -4 }, { -48726, 10, -4 }, { -42892, 10, -4 }, { -53732, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 11, 12, 12, 16, 17, 20, 21, 22, 23, 25, 26 }, aid2 { 11, 14, 8, 9, 12, 14, 15, 14, 16, 17, 26, 8, 10, 10, 15, 16, 20, 21, 22, 23, 24, 25, 24, 27, 27 } } } } } }, 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 { 625, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 2 }, { 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 '00000371E07BA000400000000000000000000000000162C580003C40 0000000016005801FE00001E04000000000C08C1DE043FF0B70C1008A8033777740082D02D7112 B009D8203874D88868E2C09991942008688502C8C9A71000000E00000000000000200000000000 000040000000000000'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 "(2E)-2-[[2,5-dimethyl-1-(2-pyridyl)pyrrol-3-yl]methylene]t hiazolo[3,2-a]benzimidazol-1-one" }, { 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 "(2E)-2-[[2,5-dimethyl-1-(2-pyridinyl)-3-pyrrolyl]methylide ne]-1-thiazolo[3,2-a]benzimidazolone" }, { 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 "(2E)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)met hylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one" }, { 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 "(2E)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyliden e]-[1,3]thiazolo[3,2-a]benzimidazol-1-one" }, { 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 "(2E)-2-[(2,5-dimethyl-1-pyridin-2-yl-pyrrol-3-yl)methylide ne]-[1,3]thiazolo[3,2-a]benzimidazol-1-one" }, { 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 "(2E)-2-[[2,5-dimethyl-1-(2-pyridyl)pyrrol-3-yl]methylene]t hiazolo[3,2-a]benzimidazol-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H16N4OS/c1-13-11-15(14(2)24(13)19-9-5-6-10-22- 19)12-18-20(26)25-17-8-4-3-7-16(17)23-21(25)27-18/h3-12H,1-2H3/b18-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GJBWPMBFDLDCDX-LDADJPATSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "372.10448232" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H16N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(N1C2=CC=CC=N2)C)C=C3C(=O)N4C5=CC=CC=C5N=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(N1C2=CC=CC=N2)C)/C=C/3\C(=O)N4C5=CC=CC=C5N=C4S3" }, { 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 { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.10448232" } }, count { heavy-atom 27, 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 1, tautomers -1 } } }