PC-Compounds ::= { { id { id cid 57398408 }, 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, n, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 28, 6, 12, 41, 13, 14, 19, 12, 21, 26, 18, 21, 7, 8, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 18, 15, 42, 43, 16, 44, 45, 17, 46, 47, 17, 48, 49, 50, 51, 20, 22, 23, 24, 25, 27, 24, 52, 25, 53, 54, 55, 28, 56, 29, 57, 29, 58 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 2, 10, 0 }, { 5855, 10, -3 }, { 101279, 10, -4 }, { 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 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 61279, 10, -4 }, { 91279, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 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 }, { 100453, 10, -4 }, { 107356, 10, -4 }, { 107356, 10, -4 }, { 100453, 10, -4 }, { 115202, 10, -4 }, { 122105, 10, -4 }, { 122105, 10, -4 }, { 115202, 10, -4 }, { 126029, 10, -4 }, { 126029, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -5972, 10, -4 }, { 1581, 10, -4 }, { -15972, 10, -4 }, { -10972, 10, -4 }, { -24019, 10, -4 }, { 9024, 10, -4 }, { 18529, 10, -4 }, { 6961, 10, -4 }, { 25972, 10, -4 }, { 14404, 10, -4 }, { 2391, 10, -3 }, { -7925, 10, -4 }, { -24632, 10, -4 }, { -7312, 10, -4 }, { -24632, 10, -4 }, { -7312, 10, -4 }, { -15972, 10, -4 }, { -15972, 10, -4 }, { -15972, 10, -4 }, { -15972, 10, -4 }, { -20972, 10, -4 }, { -7312, 10, -4 }, { -24632, 10, -4 }, { -7312, 10, -4 }, { -24632, 10, -4 }, { -5972, 10, -4 }, { -25972, 10, -4 }, { -10972, 10, -4 }, { -20972, 10, -4 }, { 313, 10, -3 }, { 15609, 10, -4 }, { 23408, 10, -4 }, { 3685, 10, -4 }, { 1209, 10, -4 }, { 29248, 10, -4 }, { 31724, 10, -4 }, { 17325, 10, -4 }, { 9525, 10, -4 }, { 30106, 10, -4 }, { 24783, 10, -4 }, { 2859, 10, -4 }, { -26753, 10, -4 }, { -30738, 10, -4 }, { -1206, 10, -4 }, { -5191, 10, -4 }, { -30738, 10, -4 }, { -26753, 10, -4 }, { -5191, 10, -4 }, { -1206, 10, -4 }, { -19957, 10, -4 }, { -11987, 10, -4 }, { -1942, 10, -4 }, { -30002, 10, -4 }, { -1942, 10, -4 }, { -30002, 10, -4 }, { 228, 10, -4 }, { -32172, 10, -4 }, { -24072, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 12, 19, 19, 20, 20, 21, 22, 23, 26, 27, 28 }, aid2 { 12, 21, 26, 18, 21, 18, 22, 23, 24, 25, 27, 24, 25, 28, 29, 29 } } } } } }, 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 { 511, 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 4 }, { 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 '00000371E07B80000400000000000000000000000001600000003C78 8100000000005801F000001C02100000000C2AC11F243DF09FCC1800A0033667640082802D3117 A009D8A03876988868E2C19B91D42008689002C8C8271080800E08000000000000001000000000 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 "6-chloro-N-cyclohexyl-2-[4-(1-piperidyl)phenyl]imidazo[1,2 -a]pyridin-3-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-chloro-N-cyclohexyl-2-[4-(1-piperidinyl)phenyl]-3-imidaz o[1,2-a]pyridinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-chloro-N-cyclohexyl-2-(4-piperidin-1-ylphenyl)imi dazo[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 "2021.10.14" }, value sval "6-chloro-N-cyclohexyl-2-(4-piperidin-1-ylphenyl)imidazo[1, 2-a]pyridin-3-amine" }, { 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 "6-chloranyl-N-cyclohexyl-2-(4-piperidin-1-ylphenyl)imidazo [1,2-a]pyridin-3-amine" }, { 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 "[6-chloro-2-(4-piperidinophenyl)imidazo[1,2-a]pyridin-3-yl ]-cyclohexyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H29ClN4/c25-19-11-14-22-27-23(24(29(22)17-19)2 6-20-7-3-1-4-8-20)18-9-12-21(13-10-18)28-15-5-2-6-16-28/h9-14,17,20,26H,1-8,15 -16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CYZCTDZJYYJZCE-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 { 71, 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 "408.2080746" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H29ClN4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)NC2=C(N=C3N2C=C(C=C3)Cl)C4=CC=C(C=C4)N5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)NC2=C(N=C3N2C=C(C=C3)Cl)C4=CC=C(C=C4)N5CCCCC5" }, { 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 { 326, 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 "408.2080746" } }, count { heavy-atom 29, 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 } } }