PC-Compounds ::= { { id { id cid 53299540 }, 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, 62, 63, 64, 65, 66, 67 }, element { s, 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, h, h, h, h, h, h, h, h, h, 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, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 29, 30, 34, 34, 34, 35, 67, 35, 10, 16, 47, 16, 18, 20, 17, 18, 11, 12, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 15, 43, 44, 45, 46, 17, 19, 21, 24, 25, 23, 48, 22, 49, 23, 28, 50, 26, 51, 27, 52, 29, 53, 29, 54, 55, 56, 57, 31, 32, 58, 33, 59, 60, 61, 62, 63, 64, 65, 66, 35 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 30, above 1, top 31, bottom 32, below 58, parity any, type tetrahedral } }, 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, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 86648, 10, -4 }, { 40334, 10, -4 }, { 43994, 10, -4 }, { 53994, 10, -4 }, { 66315, 10, -4 }, { 57654, 10, -4 }, { 43919, 10, -4 }, { 3135, 10, -3 }, { 40812, 10, -4 }, { 3724, 10, -3 }, { 40347, 10, -4 }, { 27455, 10, -4 }, { 33669, 10, -4 }, { 20777, 10, -4 }, { 23884, 10, -4 }, { 40812, 10, -4 }, { 46648, 10, -4 }, { 3135, 10, -3 }, { 56648, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 61648, 10, -4 }, { 61648, 10, -4 }, { 71648, 10, -4 }, { 71648, 10, -4 }, { 5369, 10, -4 }, { 76648, 10, -4 }, { 91648, 10, -4 }, { 101648, 10, -4 }, { 86648, 10, -4 }, { 106648, 10, -4 }, { 48994, 10, -4 }, { 57654, 10, -4 }, { 35314, 10, -4 }, { 45816, 10, -4 }, { 44173, 10, -4 }, { 22192, 10, -4 }, { 29768, 10, -4 }, { 38932, 10, -4 }, { 31356, 10, -4 }, { 15308, 10, -4 }, { 16952, 10, -4 }, { 23678, 10, -4 }, { 17746, 10, -4 }, { 49986, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 58548, 10, -4 }, { 58548, 10, -4 }, { 74748, 10, -4 }, { 74748, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 85448, 10, -4 }, { 107474, 10, -4 }, { 100572, 10, -4 }, { 81279, 10, -4 }, { 83548, 10, -4 }, { 92018, 10, -4 }, { 101279, 10, -4 }, { 109748, 10, -4 }, { 112018, 10, -4 }, { 71684, 10, -4 } }, y { { 2269, 10, -3 }, { 94034, 10, -4 }, { 107694, 10, -4 }, { 90373, 10, -4 }, { 99034, 10, -4 }, { 114034, 10, -4 }, { 40242, 10, -4 }, { 2769, 10, -3 }, { 14642, 10, -4 }, { 47685, 10, -4 }, { 57191, 10, -4 }, { 45623, 10, -4 }, { 64634, 10, -4 }, { 53066, 10, -4 }, { 62571, 10, -4 }, { 30737, 10, -4 }, { 2269, 10, -3 }, { 1769, 10, -3 }, { 2269, 10, -3 }, { 3269, 10, -3 }, { 1269, 10, -3 }, { 1769, 10, -3 }, { 2769, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 1269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 99034, 10, -4 }, { 104034, 10, -4 }, { 41792, 10, -4 }, { 5427, 10, -3 }, { 6207, 10, -3 }, { 42347, 10, -4 }, { 39871, 10, -4 }, { 6791, 10, -3 }, { 70386, 10, -4 }, { 55986, 10, -4 }, { 48187, 10, -4 }, { 68768, 10, -4 }, { 63445, 10, -4 }, { 41521, 10, -4 }, { 3889, 10, -3 }, { 649, 10, -3 }, { 3079, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 18059, 10, -4 }, { 959, 10, -3 }, { 7321, 10, -4 }, { 1403, 10, -3 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 102134, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 8, 8, 8, 9, 9, 16, 18, 19, 19, 20, 21, 22, 24, 25, 26, 27, 30 }, aid2 { 16, 18, 20, 17, 18, 17, 21, 24, 25, 23, 22, 23, 26, 27, 29, 29, 32 } } } } } }, 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 { 556, 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 8 }, { 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 6 }, { 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 '00000371F07B31804000000000000000000000000001600000003C60 8000000000005801F000001F04100800000C28C5DF14BFB99FCC1A08A80336F76C0082802D311A B009D8B83874988868E2E09991942008689002E8C8271080800E10000000000000002000000000 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-cyclohexyl-7-methyl-2-(4-sec-butylsulfanylphenyl)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-(butan-2-ylthio)phenyl]-N-cyclohexyl-7-methyl-3-imida zo[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 "2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-7-methy limidazo[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 "2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-7-methylimidaz o[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-butan-2-ylsulfanylphenyl)-N-cyclohexyl-7-methyl-imida zo[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 "cyclohexyl-[7-methyl-2-[4-(sec-butylthio)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/C24H31N3S.C2HF3O2/c1-4-18(3)28-21-12-10-19(11-13- 21)23-24(25-20-8-6-5-7-9-20)27-15-14-17(2)16-22(27)26-23;3-2(4,5)1(6)7/h10-16, 18,20,25H,4-9H2,1-3H3;(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 "LPCFMQQYTHRNNS-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 "507.21673293" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H32F3N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)SC1=CC=C(C=C1)C2=C(N3C=CC(=CC3=N2)C)NC4CCCCC4.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 "CCC(C)SC1=CC=C(C=C1)C2=C(N3C=CC(=CC3=N2)C)NC4CCCCC4.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 { 919, 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 "507.21673293" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }