PC-Compounds ::= { { id { id cid 53313061 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { cl, f, f, f, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 36 }, aid2 { 33, 36, 36, 36, 37, 58, 37, 10, 12, 15, 10, 14, 38, 11, 12, 11, 13, 16, 17, 18, 20, 39, 40, 23, 41, 24, 42, 21, 43, 22, 44, 21, 22, 25, 26, 27, 45, 46, 24, 47, 48, 28, 29, 30, 49, 31, 50, 33, 51, 34, 52, 32, 53, 32, 54, 55, 35, 35, 56, 57, 37 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 97988, 10, -4 }, { 36419, 10, -4 }, { 40079, 10, -4 }, { 50079, 10, -4 }, { 624, 10, -2 }, { 5374, 10, -3 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 47988, 10, -4 }, { 2858, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 52988, 10, -4 }, { 52988, 10, -4 }, { 67988, 10, -4 }, { 31687, 10, -4 }, { 62988, 10, -4 }, { 62988, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 77988, 10, -4 }, { 25008, 10, -4 }, { 41472, 10, -4 }, { 82988, 10, -4 }, { 82988, 10, -4 }, { 28115, 10, -4 }, { 44579, 10, -4 }, { 379, 10, -2 }, { 92988, 10, -4 }, { 92988, 10, -4 }, { 97988, 10, -4 }, { 45079, 10, -4 }, { 5374, 10, -3 }, { 41325, 10, -4 }, { 23111, 10, -4 }, { 24755, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 49888, 10, -4 }, { 49888, 10, -4 }, { 66088, 10, -4 }, { 66088, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 18942, 10, -4 }, { 45613, 10, -4 }, { 79888, 10, -4 }, { 79888, 10, -4 }, { 23974, 10, -4 }, { 50645, 10, -4 }, { 39826, 10, -4 }, { 96088, 10, -4 }, { 104188, 10, -4 }, { 67769, 10, -4 } }, y { { 0, 10, 0 }, { 100373, 10, -4 }, { 114034, 10, -4 }, { 96713, 10, -4 }, { 105373, 10, -4 }, { 120373, 10, -4 }, { 2232, 10, -3 }, { 34873, 10, -4 }, { 9273, 10, -4 }, { 25368, 10, -4 }, { 1732, 10, -3 }, { 1232, 10, -3 }, { 1732, 10, -3 }, { 42316, 10, -4 }, { 2732, 10, -3 }, { 7321, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 51821, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 1732, 10, -3 }, { 59264, 10, -4 }, { 53883, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 6877, 10, -3 }, { 63389, 10, -4 }, { 70832, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 105373, 10, -4 }, { 110373, 10, -4 }, { 36152, 10, -4 }, { 45236, 10, -4 }, { 37437, 10, -4 }, { 3352, 10, -3 }, { 1121, 10, -4 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 2542, 10, -3 }, { 9221, 10, -4 }, { 57986, 10, -4 }, { 49269, 10, -4 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 73384, 10, -4 }, { 64667, 10, -4 }, { 76725, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 108473, 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, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 9, 9, 10, 12, 13, 13, 15, 16, 17, 18, 19, 19, 20, 20, 23, 25, 25, 26, 27, 28, 29, 30, 31, 33, 34 }, aid2 { 10, 12, 15, 11, 12, 11, 16, 17, 18, 23, 24, 21, 22, 21, 22, 26, 27, 24, 28, 29, 30, 31, 33, 34, 32, 32, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 612, 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 7 }, { 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 2 }, { 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 5 }, { 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 '00000371E07B31800400000000000000000000000001600000003C60 C100000000005801F400001F02100800000C0AC19F343DB89FCC1A00A80336F76C0082802D3117 A009D8A03876988868E2C19B91942008688002C8C8271080C00EC0000020000000008000004000 000000000000000000'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 "N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin -3-amine;2,2,2-trifluoroacetic acid" }, { 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-[4-(3-chlorophenyl)phenyl]-N-(phenylmethyl)-3-imidazo[1, 2-a]pyridinamine;2,2,2-trifluoroacetic acid" }, { 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 "N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a] pyridin-3-amine;2,2,2-trifluoroacetic acid" }, { 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 "N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin -3-amine;2,2,2-trifluoroacetic acid" }, { 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-[4-(3-chlorophenyl)phenyl]-N-(phenylmethyl)imidazo[1,2-a ]pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "benzyl-[2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin- 3-yl]amine;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H20ClN3.C2HF3O2/c27-23-10-6-9-22(17-23)20-12-1 4-21(15-13-20)25-26(28-18-19-7-2-1-3-8-19)30-16-5-4-11-24(30)29-25;3-2(4,5)1(6 )7/h1-17,28H,18H2;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NBNKAOZRZNBNFQ-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 "523.1274391" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H21ClF3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CNC2=C(N=C3N2C=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C 5)Cl.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CNC2=C(N=C3N2C=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C 5)Cl.C(=O)(C(F)(F)F)O" }, { 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 { 666, 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 "523.1274391" } }, count { heavy-atom 37, 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 } } }