PC-Compounds ::= { { id { id cid 16025969 }, 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 }, element { br, 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, h, h, h, 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, 8, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 9, 14, 13, 5, 8, 9, 13, 27, 8, 10, 9, 10, 12, 11, 16, 17, 13, 28, 15, 29, 30, 21, 22, 19, 31, 20, 32, 19, 20, 23, 33, 34, 24, 35, 25, 36, 37, 38, 39, 26, 40, 26, 41 }, order { single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, 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, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 54641, 10, -4 }, { 63301, 10, -4 }, { 9726, 10, -3 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 8335, 10, -3 }, { 8335, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 68671, 10, -4 }, { 40611, 10, -4 } }, y { { -45, 10, -1 }, { -0, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 11953, 10, -4 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 28047, 10, -4 }, { 2, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 45, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -35, 10, -1 }, { 6059, 10, -4 }, { 3394, 10, -3 }, { 826, 10, -4 }, { -6077, 10, -4 }, { 188, 10, -2 }, { 431, 10, -2 }, { 269, 10, -2 }, { 512, 10, -2 }, { -169, 10, -2 }, { -169, 10, -2 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 }, { -331, 10, -2 }, { -331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 6, 6, 7, 7, 8, 11, 11, 12, 15, 15, 16, 17, 18, 18, 21, 22, 24, 25 }, aid2 { 5, 8, 9, 13, 8, 10, 9, 10, 12, 16, 17, 13, 21, 22, 19, 20, 19, 20, 24, 25, 26, 26 } } } } } }, 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 { 646, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 '00000371C07BA0004010000000000000000000000001000000003060 80000000000040014000001E0458000001AC0085D800B30082620008A802237274008210016002 141FA8002004F88820A2A09111802000609000088A571080000E42000000000000008400000000 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 "4-[(4-bromophenyl)methylsulfanyl]-2-(p-tolyl)-6H-pyrazolo[ 1,5-a][1,3,5]triazin-7-one" }, { 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 "4-[(4-bromophenyl)methylthio]-2-(4-methylphenyl)-6H-pyrazo lo[1,5-a][1,3,5]triazin-7-one" }, { 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 "4-[(4-bromophenyl)methylsulfanyl]-2-(4-methylphenyl)-6H -pyrazolo[1,5-a][1,3,5]triazin-7-one" }, { 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 "4-[(4-bromophenyl)methylsulfanyl]-2-(4-methylphenyl)-6H-py razolo[1,5-a][1,3,5]triazin-7-one" }, { 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 "4-[(4-bromophenyl)methylsulfanyl]-2-(4-methylphenyl)-6H-py razolo[1,5-a][1,3,5]triazin-7-one" }, { 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 "4-[(4-bromobenzyl)thio]-2-(p-tolyl)-6H-pyrazolo[1,5-a][1,3 ,5]triazin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H15BrN4OS/c1-12-2-6-14(7-3-12)18-21-16-10-17(2 5)23-24(16)19(22-18)26-11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XIZSCFJFXQFGGB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "426.01499" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H15BrN4OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC4=CC=C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC4=CC=C(C=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 "2021.10.14" }, value fval { 824, 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 "426.01499" } }, count { heavy-atom 26, 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 } } }