PC-Compounds ::= { { id { id cid 46948517 }, 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, 62, 63, 64 }, 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, 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, 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, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 25, 64, 30, 33, 9, 10, 12, 10, 17, 13, 33, 43, 26, 30, 50, 27, 34, 35, 15, 17, 13, 12, 14, 16, 36, 16, 18, 19, 20, 24, 37, 38, 21, 39, 22, 40, 23, 41, 25, 31, 25, 32, 28, 30, 29, 42, 27, 44, 45, 46, 47, 29, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, 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, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 62, 63, 64 }, conformers { { x { { 25369, 10, -4 }, { 119255, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 86793, 10, -4 }, { 68671, 10, -4 }, { 115683, 10, -4 }, { 13836, 10, -3 }, { 86793, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 899, 10, -2 }, { 6001, 10, -3 }, { 92629, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 99685, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 102791, 10, -4 }, { 83221, 10, -4 }, { 3403, 10, -3 }, { 125468, 10, -4 }, { 128575, 10, -4 }, { 96113, 10, -4 }, { 86328, 10, -4 }, { 112576, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 141466, 10, -4 }, { 145038, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 98829, 10, -4 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 103825, 10, -4 }, { 77154, 10, -4 }, { 7404, 10, -3 }, { 125674, 10, -4 }, { 131606, 10, -4 }, { 128369, 10, -4 }, { 122437, 10, -4 }, { 98039, 10, -4 }, { 82187, 10, -4 }, { 111542, 10, -4 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 4889, 10, -3 }, { 4269, 10, -3 }, { 3649, 10, -3 }, { 54641, 10, -4 }, { 14736, 10, -3 }, { 143393, 10, -4 }, { 135573, 10, -4 }, { 140424, 10, -4 }, { 149179, 10, -4 }, { 149653, 10, -4 }, { 2, 10, 0 } }, y { { 10589, 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 }, { -24411, 10, -4 }, { -4411, 10, -4 }, { 3141, 10, -4 }, { -19411, 10, -4 }, { -14411, 10, -4 }, { -9411, 10, -4 }, { 5589, 10, -4 }, { 5204, 10, -4 }, { -4411, 10, -4 }, { 10589, 10, -4 }, { 14709, 10, -4 }, { 10584, 10, -4 }, { 5589, 10, -4 }, { 28338, 10, -4 }, { 37844, 10, -4 }, { 22152, 10, -4 }, { 2009, 10, -3 }, { 16771, 10, -4 }, { -9411, 10, -4 }, { 20589, 10, -4 }, { -39411, 10, -4 }, { 49411, 10, -4 }, { 32463, 10, -4 }, { 1789, 10, -4 }, { -22511, 10, -4 }, { -14411, 10, -4 }, { -15611, 10, -4 }, { 8689, 10, -4 }, { 589, 10, -4 }, { 9306, 10, -4 }, { -37511, 10, -4 }, { 22142, 10, -4 }, { 27465, 10, -4 }, { 4404, 10, -3 }, { 38717, 10, -4 }, { 28045, 10, -4 }, { 24704, 10, -4 }, { 30891, 10, -4 }, { -4042, 10, -4 }, { -12511, 10, -4 }, { -1478, 10, -3 }, { 20589, 10, -4 }, { 26789, 10, -4 }, { 20589, 10, -4 }, { -36311, 10, -4 }, { 47485, 10, -4 }, { 55304, 10, -4 }, { 51337, 10, -4 }, { 28322, 10, -4 }, { 27848, 10, -4 }, { 36604, 10, -4 }, { 7489, 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, 5, 5, 9, 10, 11, 11, 13, 14, 14, 15, 15, 18, 19, 20, 21, 22, 23, 24, 28 }, aid2 { 9, 10, 12, 10, 17, 17, 13, 12, 16, 16, 18, 19, 20, 24, 21, 22, 23, 25, 25, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 709, 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 3 }, { 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 8000000000005801F400001E00100800000C0CC19F063FF69FCC1A00A8033777F40082802D3532 A009D8A13C7CD8886EF2C29D939471086CD613C8D9A798C9F09EA0000200000800004000040000 100000000000000000'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-(4-hydroxy-3,5 -dimethyl-phenyl)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-(4-hydroxy-3,5 -dimethylphenyl)-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-(4-hydr oxy-3,5-dimethylphenyl)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-(4-hydroxy-3,5 -dimethylphenyl)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-[6-(3,5-dimethyl-4-oxidanyl-p henyl)-8-formamido-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-(4-hydroxy-3,5 -dimethyl-phenyl)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/C27H29N5O3/c1-17-10-21(11-18(2)25(17)34)22-13-23( 30-16-33)26-29-14-24(32(26)15-22)19-6-5-7-20(12-19)27(35)28-8-9-31(3)4/h5-7,10 -16,34H,8-9H2,1-4H3,(H,28,35)(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ALLZXGMFUFWSIW-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 { 39, 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 "471.22703980" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "471.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1O)C)C2=CN3C(=CN=C3C(=C2)NC=O)C4=CC(=CC=C4)C( =O)NCCN(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1O)C)C2=CN3C(=CN=C3C(=C2)NC=O)C4=CC(=CC=C4)C( =O)NCCN(C)C" }, { 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 { 99, 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 "471.22703980" } }, count { heavy-atom 35, 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 } } }