PC-Compounds ::= { { id { id cid 24891814 }, 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, 59, 60, 61 }, 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, c, h, h, 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, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 37 }, aid2 { 34, 37, 37, 37, 38, 61, 38, 10, 12, 14, 10, 15, 39, 11, 12, 11, 13, 17, 19, 20, 16, 40, 21, 41, 42, 18, 25, 18, 43, 44, 23, 45, 24, 46, 27, 28, 23, 24, 26, 47, 48, 49, 50, 51, 29, 30, 31, 52, 32, 53, 34, 54, 35, 55, 33, 56, 33, 57, 58, 36, 36, 59, 60, 38 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, 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, 59, 60, 61 }, conformers { { x { { 106648, 10, -4 }, { 40749, 10, -4 }, { 44409, 10, -4 }, { 54409, 10, -4 }, { 6673, 10, -3 }, { 5807, 10, -3 }, { 3135, 10, -3 }, { 43919, 10, -4 }, { 40812, 10, -4 }, { 40812, 10, -4 }, { 46648, 10, -4 }, { 3135, 10, -3 }, { 56648, 10, -4 }, { 2269, 10, -3 }, { 3724, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 61648, 10, -4 }, { 61648, 10, -4 }, { 40347, 10, -4 }, { 76648, 10, -4 }, { 71648, 10, -4 }, { 71648, 10, -4 }, { 5369, 10, -4 }, { 86648, 10, -4 }, { 50132, 10, -4 }, { 33669, 10, -4 }, { 91648, 10, -4 }, { 91648, 10, -4 }, { 53239, 10, -4 }, { 36775, 10, -4 }, { 4656, 10, -3 }, { 101648, 10, -4 }, { 101648, 10, -4 }, { 106648, 10, -4 }, { 49409, 10, -4 }, { 5807, 10, -3 }, { 49986, 10, -4 }, { 2269, 10, -3 }, { 31771, 10, -4 }, { 33415, 10, -4 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 58548, 10, -4 }, { 58548, 10, -4 }, { 74748, 10, -4 }, { 74748, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 54273, 10, -4 }, { 27602, 10, -4 }, { 88548, 10, -4 }, { 88548, 10, -4 }, { 59306, 10, -4 }, { 32635, 10, -4 }, { 48486, 10, -4 }, { 104748, 10, -4 }, { 112848, 10, -4 }, { 72099, 10, -4 } }, y { { 0, 10, 0 }, { 100374, 10, -4 }, { 114034, 10, -4 }, { 96713, 10, -4 }, { 105374, 10, -4 }, { 120374, 10, -4 }, { 2232, 10, -3 }, { 34873, 10, -4 }, { 9273, 10, -4 }, { 25368, 10, -4 }, { 1732, 10, -3 }, { 1232, 10, -3 }, { 1732, 10, -3 }, { 2732, 10, -3 }, { 42316, 10, -4 }, { 2232, 10, -3 }, { 7321, 10, -4 }, { 1232, 10, -3 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 51821, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 2732, 10, -3 }, { 1732, 10, -3 }, { 53883, 10, -4 }, { 59264, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 63389, 10, -4 }, { 6877, 10, -3 }, { 70832, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 105374, 10, -4 }, { 110374, 10, -4 }, { 36152, 10, -4 }, { 3352, 10, -3 }, { 45236, 10, -4 }, { 37437, 10, -4 }, { 1121, 10, -4 }, { 9221, 10, -4 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 3269, 10, -3 }, { 3042, 10, -3 }, { 21951, 10, -4 }, { 49269, 10, -4 }, { 57986, 10, -4 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 64667, 10, -4 }, { 73384, 10, -4 }, { 76725, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 108474, 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, 14, 16, 17, 19, 20, 21, 21, 22, 22, 26, 26, 27, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 10, 12, 14, 11, 12, 11, 17, 19, 20, 16, 18, 18, 23, 24, 27, 28, 23, 24, 29, 30, 31, 32, 34, 35, 33, 33, 36, 36 } } } } } }, 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 { 64, 10, 1 } }, { 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 C100000000005801F400001F02100800000C0AC19F343FB89FCC1A00A80336F76C0082802D3117 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]-6-methyl-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]-6-methyl-N-(phenylmethyl)-3-i midazo[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]-6-methylimida zo[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]-6-methylimidazo[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]-6-methyl-N-(phenylmethyl)imid azo[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]-6-methyl-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/C27H22ClN3.C2HF3O2/c1-19-10-15-25-30-26(27(31(25) 18-19)29-17-20-6-3-2-4-7-20)22-13-11-21(12-14-22)23-8-5-9-24(28)16-23;3-2(4,5) 1(6)7/h2-16,18,29H,17H2,1H3;(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 "COXJJTRYMSHDHW-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 "537.1430892" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H23ClF3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "538.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)Cl )C=C1.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 "CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)Cl )C=C1.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 "537.1430892" } }, count { heavy-atom 38, 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 } } }