PC-Compounds ::= { { id { id cid 979735 }, 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 }, element { br, br, cl, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 14, 15, 26, 13, 21, 17, 9, 11, 12, 10, 11, 9, 17, 28, 10, 13, 14, 15, 27, 18, 16, 16, 29, 19, 20, 30, 22, 23, 21, 31, 32, 24, 33, 25, 34, 26, 35, 26, 36 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 64298, 10, -4 }, { 77157, 10, -4 }, { 42086, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 77157, 10, -4 }, { 54978, 10, -4 }, { 86668, 10, -4 }, { 86668, 10, -4 }, { 48299, 10, -4 }, { 64763, 10, -4 }, { 51406, 10, -4 }, { 6787, 10, -3 }, { 61191, 10, -4 }, { 3732, 10, -3 }, { 64616, 10, -4 }, { 23291, 10, -4 }, { 75241, 10, -4 }, { 91683, 10, -4 }, { 91683, 10, -4 }, { 42233, 10, -4 }, { 68904, 10, -4 }, { 47265, 10, -4 }, { 73936, 10, -4 } }, y { { -41508, 10, -4 }, { -11508, 10, -4 }, { 41508, 10, -4 }, { -13418, 10, -4 }, { 1425, 10, -4 }, { -16508, 10, -4 }, { -29556, 10, -4 }, { -3956, 10, -4 }, { -13461, 10, -4 }, { -21508, 10, -4 }, { -26508, 10, -4 }, { -11508, 10, -4 }, { -21508, 10, -4 }, { -31508, 10, -4 }, { -16508, 10, -4 }, { -26508, 10, -4 }, { 3487, 10, -4 }, { -29598, 10, -4 }, { 12993, 10, -4 }, { -26508, 10, -4 }, { -16508, 10, -4 }, { 20436, 10, -4 }, { 15055, 10, -4 }, { 29941, 10, -4 }, { 2456, 10, -3 }, { 32003, 10, -4 }, { -5308, 10, -4 }, { -2677, 10, -4 }, { -29608, 10, -4 }, { -35495, 10, -4 }, { -30152, 10, -4 }, { -12864, 10, -4 }, { 19157, 10, -4 }, { 1044, 10, -3 }, { 34556, 10, -4 }, { 25838, 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 }, aid1 { 4, 4, 6, 6, 6, 7, 7, 9, 11, 12, 13, 14, 15, 18, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 13, 21, 9, 11, 12, 10, 11, 10, 14, 15, 18, 16, 16, 20, 22, 23, 21, 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 { 523, 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 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 '00000371C07B20004418000000000000000000000001624000003C40 0000000000005801FC00001E0650000001AC0AC5DF24BDB19FCC1808AC03377774008380AD351D B449D8392856F88868F2E19F91942108688502E8CBB71888008E04000000000000000800000000 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-chloro-N-[6,8-dibromo-2-(2-thienyl)imidazo[1,2-a]pyridin -3-yl]benzamide" }, { 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-chloro-N-(6,8-dibromo-2-thiophen-2-yl-3-imidazo[1,2-a]py ridinyl)benzamide" }, { 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-chloro-N-(6,8-dibromo-2-thiophen-2-ylimidazo[1,2- a]pyridin-3-yl)benzamide" }, { 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-chloro-N-(6,8-dibromo-2-thiophen-2-ylimidazo[1,2-a]pyrid in-3-yl)benzamide" }, { 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 "N-[6,8-bis(bromanyl)-2-thiophen-2-yl-imidazo[1,2-a]pyridin -3-yl]-4-chloranyl-benzamide" }, { 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-chloro-N-[6,8-dibromo-2-(2-thienyl)imidazo[1,2-a]pyridin -3-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H10Br2ClN3OS/c19-11-8-13(20)16-22-15(14-2-1-7- 26-14)17(24(16)9-11)23-18(25)10-3-5-12(21)6-4-10/h1-9H,(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 "MEWSBNIVOLYKGU-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 { 63, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "510.85794" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H10Br2ClN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "511.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CSC(=C1)C2=C(N3C=C(C=C(C3=N2)Br)Br)NC(=O)C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CSC(=C1)C2=C(N3C=C(C=C(C3=N2)Br)Br)NC(=O)C4=CC=C(C=C4)Cl" }, { 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 { 746, 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 "508.85999" } }, 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 } } }