PC-Compounds ::= { { id { id cid 70165928 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 40, 41, 41, 41 }, aid2 { 22, 39, 9, 12, 13, 10, 15, 45, 11, 12, 22, 24, 56, 27, 39, 63, 39, 41, 72, 10, 11, 42, 43, 14, 17, 16, 44, 20, 21, 18, 46, 47, 19, 22, 19, 48, 23, 49, 50, 51, 25, 52, 26, 53, 29, 30, 28, 54, 55, 27, 57, 27, 58, 31, 59, 60, 32, 61, 33, 62, 35, 36, 34, 64, 34, 65, 66, 37, 67, 38, 68, 40, 69, 40, 70, 71, 73, 74, 75 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 71962, 10, -4 }, { 153241, 10, -4 }, { 97942, 10, -4 }, { 103833, 10, -4 }, { 107404, 10, -4 }, { 63301, 10, -4 }, { 153241, 10, -4 }, { 168241, 10, -4 }, { 107404, 10, -4 }, { 110511, 10, -4 }, { 113241, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 123241, 10, -4 }, { 106939, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 100261, 10, -4 }, { 80622, 10, -4 }, { 128241, 10, -4 }, { 128241, 10, -4 }, { 71962, 10, -4 }, { 103367, 10, -4 }, { 54641, 10, -4 }, { 138241, 10, -4 }, { 138241, 10, -4 }, { 143241, 10, -4 }, { 45981, 10, -4 }, { 96689, 10, -4 }, { 113153, 10, -4 }, { 3732, 10, -3 }, { 99796, 10, -4 }, { 116259, 10, -4 }, { 109581, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 158241, 10, -4 }, { 2, 10, 0 }, { 173241, 10, -4 }, { 11598, 10, -3 }, { 114337, 10, -4 }, { 89282, 10, -4 }, { 97766, 10, -4 }, { 112409, 10, -4 }, { 110765, 10, -4 }, { 89282, 10, -4 }, { 94792, 10, -4 }, { 96435, 10, -4 }, { 75252, 10, -4 }, { 125141, 10, -4 }, { 125141, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 63301, 10, -4 }, { 141341, 10, -4 }, { 141341, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 90622, 10, -4 }, { 117293, 10, -4 }, { 156341, 10, -4 }, { 95655, 10, -4 }, { 122326, 10, -4 }, { 111507, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 171341, 10, -4 }, { 167871, 10, -4 }, { 176341, 10, -4 }, { 17861, 10, -3 } }, y { { -6569, 10, -4 }, { -4389, 10, -3 }, { -21569, 10, -4 }, { -1574, 10, -4 }, { -34617, 10, -4 }, { -21569, 10, -4 }, { -26569, 10, -4 }, { -3523, 10, -3 }, { -18522, 10, -4 }, { -9017, 10, -4 }, { -26569, 10, -4 }, { -31569, 10, -4 }, { -16569, 10, -4 }, { -26569, 10, -4 }, { 7931, 10, -4 }, { -21569, 10, -4 }, { -36569, 10, -4 }, { 15374, 10, -4 }, { -31569, 10, -4 }, { -3523, 10, -3 }, { -17909, 10, -4 }, { -16569, 10, -4 }, { 2488, 10, -3 }, { -16569, 10, -4 }, { -3523, 10, -3 }, { -17909, 10, -4 }, { -26569, 10, -4 }, { -21569, 10, -4 }, { 32322, 10, -4 }, { 26942, 10, -4 }, { -16569, 10, -4 }, { 41828, 10, -4 }, { 36447, 10, -4 }, { 4389, 10, -3 }, { -21569, 10, -4 }, { -6569, 10, -4 }, { -16569, 10, -4 }, { -1569, 10, -4 }, { -3523, 10, -3 }, { -6569, 10, -4 }, { -4389, 10, -3 }, { -11937, 10, -4 }, { -4138, 10, -4 }, { -10369, 10, -4 }, { -2852, 10, -4 }, { 5011, 10, -4 }, { 1281, 10, -3 }, { -42769, 10, -4 }, { 18294, 10, -4 }, { 10495, 10, -4 }, { -34669, 10, -4 }, { -40599, 10, -4 }, { -1254, 10, -3 }, { -1182, 10, -3 }, { -1182, 10, -3 }, { -27769, 10, -4 }, { -40599, 10, -4 }, { -1254, 10, -3 }, { -26319, 10, -4 }, { -26319, 10, -4 }, { 31044, 10, -4 }, { 22327, 10, -4 }, { -212, 10, -2 }, { 46442, 10, -4 }, { 37726, 10, -4 }, { 49783, 10, -4 }, { -27769, 10, -4 }, { -3469, 10, -4 }, { -19669, 10, -4 }, { 4631, 10, -4 }, { -3469, 10, -4 }, { -2986, 10, -3 }, { -4699, 10, -3 }, { -49259, 10, -4 }, { -4079, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 9, 12, 13, 14, 14, 16, 17, 20, 21, 23, 23, 25, 26, 29, 30, 31, 31, 32, 33, 35, 36, 37, 38 }, aid2 { 9, 12, 13, 11, 12, 11, 17, 16, 20, 21, 19, 19, 25, 26, 29, 30, 27, 27, 32, 33, 35, 36, 34, 34, 37, 38, 40, 40 } } } } } }, 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 { 806, 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 4 }, { 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 4 }, { 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 11 }, { 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 '00000371F07FB0000000000000000000000000000001600000003C60 C100000000005801F400001E00100000000C08C19F043FF09FCC1800A8033777740082802D3512 A009D8A13874D88868FAC0DD91942188689602C8C9E71881800E08000000000000001000000000 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 "2-[4-(methylcarbamoylamino)phenyl]-N-(2-phenylethyl)-3-[(2 -phenylethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide" }, { 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 "2-[4-(methylcarbamoylamino)phenyl]-N-(2-phenylethyl)-3-[(2 -phenylethylamino)methyl]-6-imidazo[1,2-a]pyridinecarboxamide" }, { 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 "2-[4-(methylcarbamoylamino)phenyl]-N-(2-phenylethyl )-3-[(2-phenylethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide" }, { 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 "2-[4-(methylcarbamoylamino)phenyl]-N-(2-phenylethyl)-3-[(2 -phenylethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide" }, { 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 "2-[4-(methylcarbamoylamino)phenyl]-N-(2-phenylethyl)-3-[(2 -phenylethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide" }, { 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 "2-[4-(methylcarbamoylamino)phenyl]-N-phenethyl-3-[(pheneth ylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C33H34N6O2/c1-34-33(41)37-28-15-12-26(13-16-28)31 -29(22-35-20-18-24-8-4-2-5-9-24)39-23-27(14-17-30(39)38-31)32(40)36-21-19-25-1 0-6-3-7-11-25/h2-17,23,35H,18-22H2,1H3,(H,36,40)(H2,34,37,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HORWJSQPCHZXQT-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "546.27432435" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H34N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "546.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)NC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C(=O)NCCC4=CC=CC= C4)CNCCC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)NC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C(=O)NCCC4=CC=CC= C4)CNCCC5=CC=CC=C5" }, { 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 { 996, 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 "546.27432435" } }, count { heavy-atom 41, 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 } } }