PC-Compounds ::= { { id { id cid 59680344 }, 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 }, element { o, o, o, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 23, 28, 24, 29, 25, 30, 17, 11, 12, 16, 9, 11, 10, 17, 33, 9, 10, 13, 12, 15, 18, 31, 19, 32, 17, 21, 22, 20, 34, 26, 35, 27, 36, 20, 37, 40, 24, 38, 23, 39, 25, 25, 27, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 37619, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 32619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 48709, 10, -4 }, { 64519, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80719, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 88819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 37988, 10, -4 }, { 29519, 10, -4 }, { 27249, 10, -4 }, { 77619, 10, -4 }, { 83819, 10, -4 }, { 77619, 10, -4 }, { 57988, 10, -4 }, { 55719, 10, -4 }, { 47249, 10, -4 } }, y { { 1366, 10, -3 }, { 30981, 10, -4 }, { 30981, 10, -4 }, { -366, 10, -3 }, { -24641, 10, -4 }, { -37688, 10, -4 }, { -1232, 10, -3 }, { -29641, 10, -4 }, { -29641, 10, -4 }, { -20981, 10, -4 }, { -34641, 10, -4 }, { -21594, 10, -4 }, { -38301, 10, -4 }, { 5, 10, -1 }, { -20981, 10, -4 }, { -19641, 10, -4 }, { -366, 10, -3 }, { -39641, 10, -4 }, { -38301, 10, -4 }, { -29641, 10, -4 }, { 1366, 10, -3 }, { 5, 10, -1 }, { 1366, 10, -3 }, { 2232, 10, -3 }, { 2232, 10, -3 }, { -24641, 10, -4 }, { -34641, 10, -4 }, { 2232, 10, -3 }, { 30981, 10, -4 }, { 39641, 10, -4 }, { -157, 10, -2 }, { -43671, 10, -4 }, { -1232, 10, -3 }, { -15611, 10, -4 }, { -13441, 10, -4 }, { -45841, 10, -4 }, { -43671, 10, -4 }, { 1366, 10, -3 }, { -369, 10, -4 }, { -29641, 10, -4 }, { -21541, 10, -4 }, { -37741, 10, -4 }, { 2542, 10, -3 }, { 2769, 10, -3 }, { 1922, 10, -3 }, { 24781, 10, -4 }, { 30981, 10, -4 }, { 37181, 10, -4 }, { 36541, 10, -4 }, { 4501, 10, -3 }, { 42741, 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 { 5, 5, 5, 6, 6, 8, 8, 9, 10, 11, 13, 14, 14, 15, 16, 18, 19, 21, 22, 23, 24, 26 }, aid2 { 11, 12, 16, 9, 11, 10, 13, 12, 15, 18, 19, 21, 22, 20, 26, 27, 20, 24, 23, 25, 25, 27 } } } } } }, 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 { 563, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 6 }, { 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 '00000371E07B38000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532 A009D8213EFCD88D6FF2C4FD9B94312A6DD417CAE9A7BAFC9ECE20000108000240004000021000 048000000000000000'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-(2-imidazo[1,2-a]pyridin-2-ylphenyl)-3,4,5-trimethoxy-be nzamide" }, { 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-[2-(2-imidazo[1,2-a]pyridinyl)phenyl]-3,4,5-trimethoxybe nzamide" }, { 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-(2-imidazo[1,2-a]pyridin-2-ylphenyl)-3,4,5-trimet hoxybenzamide" }, { 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-(2-imidazo[1,2-a]pyridin-2-ylphenyl)-3,4,5-trimethoxyben zamide" }, { 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-(2-imidazo[1,2-a]pyridin-2-ylphenyl)-3,4,5-trimethoxy-be nzamide" }, { 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 "N-(2-imidazo[1,2-a]pyridin-2-ylphenyl)-3,4,5-trimethoxy-be nzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H21N3O4/c1-28-19-12-15(13-20(29-2)22(19)30-3)2 3(27)25-17-9-5-4-8-16(17)18-14-26-11-7-6-10-21(26)24-18/h4-14H,1-3H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ACXZLFQBVHEJGC-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 { 42, 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 "403.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC=C2C3=CN4C=CC=CC4=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC=C2C3=CN4C=CC=CC4=N3" }, { 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 { 741, 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 "403.15320616" } }, 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 } } }