PC-Compounds ::= { { id { id cid 58284980 }, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 30, 22, 31, 28, 8, 10, 13, 10, 14, 12, 13, 28, 29, 47, 9, 33, 34, 11, 35, 36, 12, 16, 17, 15, 37, 18, 19, 18, 38, 20, 39, 21, 40, 41, 23, 24, 22, 22, 42, 25, 43, 26, 44, 27, 28, 27, 45, 46, 32, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 87172, 10, -4 }, { 106742, 10, -4 }, { 45981, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 2866, 10, -3 }, { 8453, 10, -3 }, { 94315, 10, -4 }, { 71962, 10, -4 }, { 97422, 10, -4 }, { 71962, 10, -4 }, { 8726, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 90744, 10, -4 }, { 107207, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 9385, 10, -3 }, { 110314, 10, -4 }, { 103635, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 90278, 10, -4 }, { 116527, 10, -4 }, { 2, 10, 0 }, { 78392, 10, -4 }, { 84325, 10, -4 }, { 100454, 10, -4 }, { 94521, 10, -4 }, { 9346, 10, -3 }, { 63301, 10, -4 }, { 84677, 10, -4 }, { 111348, 10, -4 }, { 49272, 10, -4 }, { 11638, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 84385, 10, -4 }, { 92204, 10, -4 }, { 96172, 10, -4 }, { 115248, 10, -4 }, { 122594, 10, -4 }, { 117806, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -27003, 10, -4 }, { -31127, 10, -4 }, { -13492, 10, -4 }, { 18461, 10, -4 }, { 16508, 10, -4 }, { 34556, 10, -4 }, { -13492, 10, -4 }, { 8956, 10, -4 }, { 6893, 10, -4 }, { 21508, 10, -4 }, { -2612, 10, -4 }, { 31508, 10, -4 }, { 26508, 10, -4 }, { 21508, 10, -4 }, { 36508, 10, -4 }, { -10055, 10, -4 }, { -4674, 10, -4 }, { 31508, 10, -4 }, { 16508, 10, -4 }, { -1956, 10, -3 }, { -14179, 10, -4 }, { -21622, 10, -4 }, { 6508, 10, -4 }, { 21508, 10, -4 }, { 1508, 10, -4 }, { 16508, 10, -4 }, { 6508, 10, -4 }, { -8492, 10, -4 }, { -23492, 10, -4 }, { -36508, 10, -4 }, { -3319, 10, -3 }, { -28492, 10, -4 }, { 8082, 10, -4 }, { 2759, 10, -4 }, { 7767, 10, -4 }, { 1309, 10, -3 }, { 26508, 10, -4 }, { 42708, 10, -4 }, { -8776, 10, -4 }, { -59, 10, -4 }, { 34608, 10, -4 }, { -15458, 10, -4 }, { 3408, 10, -4 }, { 27708, 10, -4 }, { 19608, 10, -4 }, { 3408, 10, -4 }, { -10392, 10, -4 }, { -29318, 10, -4 }, { -22415, 10, -4 }, { -38434, 10, -4 }, { -42401, 10, -4 }, { -34582, 10, -4 }, { -39256, 10, -4 }, { -34468, 10, -4 }, { -27123, 10, -4 }, { -23122, 10, -4 }, { -31592, 10, -4 }, { -33861, 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, 5, 5, 6, 6, 10, 11, 11, 12, 14, 15, 16, 17, 19, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 10, 13, 10, 14, 12, 13, 12, 16, 17, 15, 18, 18, 20, 21, 23, 24, 22, 22, 25, 26, 27, 27 } } } } } }, 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 { 606, 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 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 8000000000005801FC00001E00100000000C0CC19F0637F6BFCC1400A8032773740082882D3532 A009D8A13EFCD88D6EF2C4BD9B94312A6CD613CAE9A798D9F29E20000300000040004000060000 008000000000000000'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 "3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5 -yl]-N-ethyl-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 "3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-imidazo[4,5-b]pyridi nyl]-N-ethylbenzamide" }, { 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 "3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5 -yl]-N-ethylbenzamide" }, { 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 "3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5 -yl]-N-ethylbenzamide" }, { 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 "3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5 -yl]-N-ethyl-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-ethyl-3-(3-homoveratrylimidazo[4,5-b]pyridin-5-yl)benzam ide" }, { 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/c1-4-26-25(30)19-7-5-6-18(15-19)20-9-1 0-21-24(28-20)29(16-27-21)13-12-17-8-11-22(31-2)23(14-17)32-3/h5-11,14-16H,4,1 2-13H2,1-3H3,(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 "LRZJNGCWSCCYKN-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 { 38, 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 "CCNC(=O)C1=CC=CC(=C1)C2=NC3=C(C=C2)N=CN3CCC4=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 "CCNC(=O)C1=CC=CC(=C1)C2=NC3=C(C=C2)N=CN3CCC4=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 { 783, 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 } } }