PC-Compounds ::= { { id { id cid 856602 }, 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 }, element { n, n, n, 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, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 4, 9, 33, 9, 11, 13, 10, 11, 5, 6, 24, 7, 25, 26, 8, 27, 28, 8, 29, 30, 31, 32, 10, 12, 14, 17, 18, 16, 34, 15, 35, 16, 19, 36, 20, 37, 21, 38, 39, 40, 41, 22, 42, 22, 43, 23, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { 5855, 10, -3 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 51871, 10, -4 }, { 53967, 10, -4 }, { 41924, 10, -4 }, { 45316, 10, -4 }, { 37873, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 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 }, { 57863, 10, -4 }, { 5986, 10, -3 }, { 56499, 10, -4 }, { 36024, 10, -4 }, { 43203, 10, -4 }, { 48968, 10, -4 }, { 40715, 10, -4 }, { 34237, 10, -4 }, { 32498, 10, -4 }, { 64616, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 101279, 10, -4 }, { 107479, 10, -4 }, { 101279, 10, -4 } }, y { { 2658, 10, -4 }, { -9894, 10, -4 }, { -22942, 10, -4 }, { 10101, 10, -4 }, { 19879, 10, -4 }, { 9073, 10, -4 }, { 24894, 10, -4 }, { 18216, 10, -4 }, { -6847, 10, -4 }, { -14894, 10, -4 }, { -19894, 10, -4 }, { -14894, 10, -4 }, { -4894, 10, -4 }, { -24894, 10, -4 }, { -19894, 10, -4 }, { -9894, 10, -4 }, { -23554, 10, -4 }, { -6234, 10, -4 }, { -24894, 10, -4 }, { -23554, 10, -4 }, { -6234, 10, -4 }, { -14894, 10, -4 }, { -14894, 10, -4 }, { 11696, 10, -4 }, { 17953, 10, -4 }, { 25539, 10, -4 }, { 7168, 10, -4 }, { 3007, 10, -4 }, { 29904, 10, -4 }, { 29051, 10, -4 }, { 23238, 10, -4 }, { 15125, 10, -4 }, { 3937, 10, -4 }, { 1306, 10, -4 }, { -31094, 10, -4 }, { -6794, 10, -4 }, { -28924, 10, -4 }, { -865, 10, -4 }, { -19525, 10, -4 }, { -27994, 10, -4 }, { -30264, 10, -4 }, { -28924, 10, -4 }, { -865, 10, -4 }, { -21094, 10, -4 }, { -14894, 10, -4 }, { -8694, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 3, 9, 11, 12, 12, 13, 14, 15, 17, 18, 20, 21 }, aid2 { 9, 11, 13, 10, 11, 10, 14, 17, 18, 16, 15, 16, 20, 21, 22, 22 } } } } } }, 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 { 384, 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 2 }, { 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 3 }, { 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 '00000371E07B00000000000000000000000000000001E20000003C40 0000000000005801F000001C00100000000C28C11F043FB09FCC1800A0033667640082802D3112 A009D8A03874988868E2C09991942008689002C8C8271080C00E40000000000000008000000000 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 "N-cyclopentyl-7-methyl-2-(p-tolyl)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 "N-cyclopentyl-7-methyl-2-(4-methylphenyl)-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 "2021.10.14" }, value sval "N-cyclopentyl-7-methyl-2-(4-methylphenyl)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 "2021.10.14" }, value sval "N-cyclopentyl-7-methyl-2-(4-methylphenyl)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 "2021.10.14" }, value sval "N-cyclopentyl-7-methyl-2-(4-methylphenyl)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 "2021.10.14" }, value sval "cyclopentyl-[7-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-y l]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/C20H23N3/c1-14-7-9-16(10-8-14)19-20(21-17-5-3-4-6 -17)23-12-11-15(2)13-18(23)22-19/h7-13,17,21H,3-6H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LFUWQHOSVGSGGY-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 { 57, 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 "305.189197746" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H23N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=C(N3C=CC(=CC3=N2)C)NC4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=C(N3C=CC(=CC3=N2)C)NC4CCCC4" }, { 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 { 293, 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 "305.189197746" } }, count { heavy-atom 23, 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 } } }