PC-Compounds ::= { { id { id cid 57390428 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 25, 5, 11, 42, 11, 13, 14, 12, 13, 6, 7, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 10, 38, 39, 40, 41, 12, 15, 16, 17, 43, 19, 20, 18, 44, 18, 21, 45, 22, 46, 23, 47, 48, 49, 50, 24, 24, 51, 52, 26, 27, 28, 53, 29, 54, 30, 55, 30, 56, 57 }, order { single, single, 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, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 91279, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 51871, 10, -4 }, { 54978, 10, -4 }, { 42086, 10, -4 }, { 48299, 10, -4 }, { 35408, 10, -4 }, { 38514, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 2, 10, 0 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 49945, 10, -4 }, { 60447, 10, -4 }, { 58803, 10, -4 }, { 36822, 10, -4 }, { 44399, 10, -4 }, { 53563, 10, -4 }, { 45987, 10, -4 }, { 29938, 10, -4 }, { 31582, 10, -4 }, { 38309, 10, -4 }, { 32376, 10, -4 }, { 64616, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 89379, 10, -4 }, { 97479, 10, -4 }, { 103179, 10, -4 }, { 103179, 10, -4 }, { 119379, 10, -4 }, { 119379, 10, -4 }, { 127479, 10, -4 } }, y { { -25302, 10, -4 }, { 9571, 10, -4 }, { -2982, 10, -4 }, { -16029, 10, -4 }, { 17014, 10, -4 }, { 26519, 10, -4 }, { 14952, 10, -4 }, { 33962, 10, -4 }, { 22395, 10, -4 }, { 319, 10, -2 }, { 66, 10, -4 }, { -7982, 10, -4 }, { -12982, 10, -4 }, { 2018, 10, -4 }, { -7982, 10, -4 }, { -17982, 10, -4 }, { -2982, 10, -4 }, { -12982, 10, -4 }, { -16642, 10, -4 }, { 679, 10, -4 }, { 2018, 10, -4 }, { -16642, 10, -4 }, { 679, 10, -4 }, { -7982, 10, -4 }, { -25302, 10, -4 }, { -16642, 10, -4 }, { -33962, 10, -4 }, { -16642, 10, -4 }, { -33962, 10, -4 }, { -25302, 10, -4 }, { 11121, 10, -4 }, { 23599, 10, -4 }, { 31398, 10, -4 }, { 11676, 10, -4 }, { 9199, 10, -4 }, { 37239, 10, -4 }, { 39715, 10, -4 }, { 25315, 10, -4 }, { 17516, 10, -4 }, { 38097, 10, -4 }, { 32774, 10, -4 }, { 1085, 10, -3 }, { 8218, 10, -4 }, { -24181, 10, -4 }, { -16082, 10, -4 }, { -22011, 10, -4 }, { 6048, 10, -4 }, { 7388, 10, -4 }, { 5118, 10, -4 }, { -3351, 10, -4 }, { 6048, 10, -4 }, { -7982, 10, -4 }, { -11272, 10, -4 }, { -39332, 10, -4 }, { -11272, 10, -4 }, { -39332, 10, -4 }, { -25302, 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 }, aid1 { 3, 3, 3, 4, 4, 11, 13, 14, 15, 15, 16, 17, 19, 20, 22, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 11, 13, 14, 12, 13, 12, 16, 17, 19, 20, 18, 18, 22, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 53, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 '00000371E07B20000000000000000000000000000001600000003C60 C100000000005801F400001E00100000000C2CC19F043FB69FCC1C00A0033667640082882D3132 A009D8A03E7C988C6EE2C4B99B963828ECD013C8E827B0D0B20E00000100000000000000020000 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-6-methyl-2-(3-phenoxyphenyl)imidazo[1,2-a]pyr idin-3-amine" }, { 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 "N-cyclohexyl-6-methyl-2-(3-phenoxyphenyl)-3-imidazo[1,2-a] pyridinamine" }, { 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-cyclohexyl-6-methyl-2-(3-phenoxyphenyl)imidazo[1, 2-a]pyridin-3-amine" }, { 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-cyclohexyl-6-methyl-2-(3-phenoxyphenyl)imidazo[1,2-a]pyr idin-3-amine" }, { 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 "N-cyclohexyl-6-methyl-2-(3-phenoxyphenyl)imidazo[1,2-a]pyr idin-3-amine" }, { 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-[6-methyl-2-(3-phenoxyphenyl)imidazo[1,2-a]pyri din-3-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H27N3O/c1-19-15-16-24-28-25(26(29(24)18-19)27- 21-10-4-2-5-11-21)20-9-8-14-23(17-20)30-22-12-6-3-7-13-22/h3,6-9,12-18,21,27H, 2,4-5,10-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OFGQLONBOFCMBY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 74, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.215412493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H27N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.5" }, { 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(=C2NC3CCCCC3)C4=CC(=CC=C4)OC5=CC=CC=C5)C=C1" }, { 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(=C2NC3CCCCC3)C4=CC(=CC=C4)OC5=CC=CC=C5)C=C1" }, { 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 { 386, 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 "397.215412493" } }, count { heavy-atom 30, 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 } } }