PC-Compounds ::= { { id { id cid 46948235 }, 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 }, element { o, o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 28, 34, 25, 33, 9, 10, 12, 10, 16, 14, 33, 44, 21, 25, 49, 22, 31, 32, 13, 16, 14, 12, 15, 17, 35, 18, 20, 15, 36, 37, 26, 27, 19, 38, 23, 25, 24, 39, 22, 40, 41, 42, 43, 24, 45, 46, 28, 47, 29, 48, 30, 30, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, 59, 60, 61 }, conformers { { x { { 2866, 10, -3 }, { 122546, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 118974, 10, -4 }, { 141651, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 9592, 10, -3 }, { 54641, 10, -4 }, { 102976, 10, -4 }, { 106082, 10, -4 }, { 86512, 10, -4 }, { 128759, 10, -4 }, { 131866, 10, -4 }, { 99404, 10, -4 }, { 89619, 10, -4 }, { 115867, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 144757, 10, -4 }, { 148329, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 10212, 10, -3 }, { 107116, 10, -4 }, { 80445, 10, -4 }, { 128965, 10, -4 }, { 134897, 10, -4 }, { 13166, 10, -3 }, { 125727, 10, -4 }, { 77331, 10, -4 }, { 10133, 10, -3 }, { 85478, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 114833, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 150651, 10, -4 }, { 146683, 10, -4 }, { 138864, 10, -4 }, { 143714, 10, -4 }, { 15247, 10, -3 }, { 152944, 10, -4 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -9411, 10, -4 }, { 9328, 10, -4 }, { -49411, 10, -4 }, { -9411, 10, -4 }, { -22458, 10, -4 }, { -34411, 10, -4 }, { 26276, 10, -4 }, { 39906, 10, -4 }, { -6364, 10, -4 }, { -19411, 10, -4 }, { -9411, 10, -4 }, { -4411, 10, -4 }, { 3141, 10, -4 }, { -24411, 10, -4 }, { -19411, 10, -4 }, { -14411, 10, -4 }, { -4411, 10, -4 }, { 5204, 10, -4 }, { 14709, 10, -4 }, { 10584, 10, -4 }, { 28338, 10, -4 }, { 37844, 10, -4 }, { 22152, 10, -4 }, { 2009, 10, -3 }, { 16771, 10, -4 }, { -9411, 10, -4 }, { 5589, 10, -4 }, { -4411, 10, -4 }, { 10589, 10, -4 }, { 5589, 10, -4 }, { 49411, 10, -4 }, { 32463, 10, -4 }, { -39411, 10, -4 }, { -4411, 10, -4 }, { 1789, 10, -4 }, { -22511, 10, -4 }, { -14411, 10, -4 }, { 589, 10, -4 }, { 9306, 10, -4 }, { 22142, 10, -4 }, { 27465, 10, -4 }, { 4404, 10, -3 }, { 38717, 10, -4 }, { -37511, 10, -4 }, { 28045, 10, -4 }, { 24704, 10, -4 }, { -15611, 10, -4 }, { 8689, 10, -4 }, { 30891, 10, -4 }, { 16789, 10, -4 }, { 8689, 10, -4 }, { 47485, 10, -4 }, { 55304, 10, -4 }, { 51337, 10, -4 }, { 28322, 10, -4 }, { 27848, 10, -4 }, { 36604, 10, -4 }, { -36311, 10, -4 }, { 958, 10, -4 }, { -1311, 10, -4 }, { -978, 10, -3 } }, 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, 5, 5, 9, 10, 11, 11, 13, 13, 14, 17, 17, 18, 19, 20, 23, 26, 27, 28, 29 }, aid2 { 9, 10, 12, 10, 16, 16, 14, 12, 15, 18, 20, 15, 26, 27, 19, 23, 24, 24, 28, 29, 30, 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 { 677, 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 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 8 }, { 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 8000000000005801F400001E00100000000C0CC19F063FF69FCC1C00A8033777F40082882D3532 A009D8A13E7CD88C6EF2C4BD9B9431286CD613C8E9A798D9F29E80000300000000000000060000 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-[2-(dimethylamino)ethyl]-3-[8-formamido-6-(3-methoxyphen yl)imidazo[1,2-a]pyridin-3-yl]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-(dimethylamino)ethyl]-3-[8-formamido-6-(3-methoxyphen yl)-3-imidazo[1,2-a]pyridinyl]benzamide" }, { 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-(dimethylamino)ethyl]-3-[8-formamido-6-(3-meth oxyphenyl)imidazo[1,2-a]pyridin-3-yl]benzamide" }, { 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-(dimethylamino)ethyl]-3-[8-formamido-6-(3-methoxyphen yl)imidazo[1,2-a]pyridin-3-yl]benzamide" }, { 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-(dimethylamino)ethyl]-3-[8-formamido-6-(3-methoxyphen yl)imidazo[1,2-a]pyridin-3-yl]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-(dimethylamino)ethyl]-3-[8-formamido-6-(3-methoxyphen yl)imidazo[1,2-a]pyridin-3-yl]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/C26H27N5O3/c1-30(2)11-10-27-26(33)20-8-4-7-19(12- 20)24-15-28-25-23(29-17-32)14-21(16-31(24)25)18-6-5-9-22(13-18)34-3/h4-9,12-17 H,10-11H2,1-3H3,(H,27,33)(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VCBVTVZSSHJLGS-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 { 35, 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 "457.21138974" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H27N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.5" }, { 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)CCNC(=O)C1=CC=CC(=C1)C2=CN=C3N2C=C(C=C3NC=O)C4=CC(=CC =C4)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)CCNC(=O)C1=CC=CC(=C1)C2=CN=C3N2C=C(C=C3NC=O)C4=CC(=CC =C4)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 { 88, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.21138974" } }, count { heavy-atom 34, 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 } } }