PC-Compounds ::= { { id { id cid 59680359 }, 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 { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 24, 28, 31, 29, 32, 8, 11, 13, 10, 18, 19, 9, 11, 14, 24, 47, 9, 10, 12, 33, 34, 15, 14, 16, 17, 35, 21, 20, 36, 22, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45, 23, 46, 23, 48, 49, 25, 26, 27, 28, 50, 30, 51, 29, 30, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 77619, 10, -4 }, { 37619, 10, -4 }, { 47619, 10, -4 }, { 3732, 10, -3 }, { 43211, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 46318, 10, -4 }, { 33426, 10, -4 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 32619, 10, -4 }, { 52619, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 52211, 10, -4 }, { 48244, 10, -4 }, { 40424, 10, -4 }, { 32147, 10, -4 }, { 27359, 10, -4 }, { 34704, 10, -4 }, { 14631, 10, -4 }, { 80719, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 65719, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 }, { 47249, 10, -4 }, { 55719, 10, -4 }, { 57988, 10, -4 } }, y { { -859, 10, -3 }, { -25911, 10, -4 }, { -43231, 10, -4 }, { 22391, 10, -4 }, { 42386, 10, -4 }, { 9343, 10, -4 }, { 7, 10, -3 }, { 25438, 10, -4 }, { 17391, 10, -4 }, { 34943, 10, -4 }, { 12391, 10, -4 }, { 17391, 10, -4 }, { 27391, 10, -4 }, { 873, 10, -3 }, { 7391, 10, -4 }, { 26051, 10, -4 }, { 22391, 10, -4 }, { 51891, 10, -4 }, { 40324, 10, -4 }, { 12391, 10, -4 }, { 873, 10, -3 }, { 26051, 10, -4 }, { 17391, 10, -4 }, { -859, 10, -3 }, { -1725, 10, -3 }, { -1725, 10, -3 }, { -25911, 10, -4 }, { -25911, 10, -4 }, { -34571, 10, -4 }, { -34571, 10, -4 }, { -34571, 10, -4 }, { -51891, 10, -4 }, { 32023, 10, -4 }, { 39822, 10, -4 }, { 33591, 10, -4 }, { 1191, 10, -4 }, { 3142, 10, -3 }, { 25491, 10, -4 }, { 49965, 10, -4 }, { 57785, 10, -4 }, { 53818, 10, -4 }, { 46391, 10, -4 }, { 39045, 10, -4 }, { 34257, 10, -4 }, { 9291, 10, -4 }, { 3361, 10, -4 }, { 7, 10, -3 }, { 3142, 10, -3 }, { 17391, 10, -4 }, { -11881, 10, -4 }, { -25911, 10, -4 }, { -3994, 10, -3 }, { -31471, 10, -4 }, { -3994, 10, -3 }, { -37671, 10, -4 }, { -54991, 10, -4 }, { -57261, 10, -4 }, { -48791, 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 { 4, 4, 4, 6, 6, 8, 11, 12, 12, 13, 14, 15, 16, 17, 21, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 8, 11, 13, 9, 11, 9, 15, 14, 16, 17, 21, 20, 22, 20, 23, 23, 26, 27, 28, 30, 29, 30 } } } } } }, 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 { 618, 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 5 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532 A009D8213EFCD88D6EF2C4FD9B94312A6CD413CAE9A7BADC92CE20000100000240004000020000 048000000000000000'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-[2-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-2-yl] phenyl]-3,4-dimethoxy-benzamide" }, { 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-[2-[3-[(dimethylamino)methyl]-2-imidazo[1,2-a]pyridinyl] phenyl]-3,4-dimethoxybenzamide" }, { 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-[2-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridi n-2-yl]phenyl]-3,4-dimethoxybenzamide" }, { 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-[2-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-2-yl] phenyl]-3,4-dimethoxybenzamide" }, { 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-[2-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-2-yl] phenyl]-3,4-dimethoxy-benzamide" }, { 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 "N-[2-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-2-yl] phenyl]-3,4-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26N4O3/c1-28(2)16-20-24(27-23-11-7-8-14-29(20 )23)18-9-5-6-10-19(18)26-25(30)17-12-13-21(31-3)22(15-17)32-4/h5-15H,16H2,1-4H 3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DKBJHVIYUBXYDR-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 { 41, 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 "430.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CC1=C(N=C2N1C=CC=C2)C3=CC=CC=C3NC(=O)C4=CC(=C(C=C4)OC )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CC1=C(N=C2N1C=CC=C2)C3=CC=CC=C3NC(=O)C4=CC(=C(C=C4)OC )OC" }, { 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 { 681, 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 "430.20049070" } }, count { heavy-atom 32, 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 } } }