PC-Compounds ::= { { id { id cid 25162755 }, 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 }, element { cl, o, o, o, 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, 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, 2, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36 }, aid2 { 37, 20, 27, 16, 17, 26, 31, 19, 27, 13, 14, 17, 12, 15, 19, 16, 17, 42, 13, 48, 49, 13, 16, 18, 38, 39, 21, 40, 41, 24, 25, 20, 43, 44, 45, 46, 47, 23, 26, 50, 51, 27, 52, 53, 28, 54, 29, 55, 56, 57, 30, 58, 30, 59, 60, 32, 33, 34, 35, 36, 61, 37, 62, 63, 64, 65, 37, 66 }, order { single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 94651, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 63301, 10, -4 }, { 57932, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 14631, 10, -4 } }, y { { 75, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { -45, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { -0, 10, 0 }, { -45, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -45, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -6, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { -55, 10, -1 }, { -7, 10, 0 }, { 3, 10, 0 }, { 5, 10, -1 }, { -6, 10, 0 }, { -75, 10, -1 }, { -7, 10, 0 }, { 45, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 6, 10, 0 }, { 45, 10, -1 }, { 6, 10, 0 }, { 65, 10, -1 }, { -53923, 10, -4 }, { -60826, 10, -4 }, { -3475, 10, -3 }, { -3475, 10, -3 }, { -269, 10, -2 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { -19631, 10, -4 }, { -219, 10, -2 }, { -30369, 10, -4 }, { -512, 10, -2 }, { -419, 10, -2 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { -488, 10, -2 }, { -731, 10, -2 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { -569, 10, -2 }, { -812, 10, -2 }, { -731, 10, -2 }, { 469, 10, -2 }, { 631, 10, -2 }, { 39631, 10, -4 }, { 419, 10, -2 }, { 50369, 10, -4 }, { 631, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 12, 12, 18, 18, 24, 25, 28, 29, 31, 31, 32, 33, 34, 36 }, aid2 { 13, 17, 16, 17, 13, 16, 24, 25, 28, 29, 30, 30, 32, 33, 34, 36, 37, 37 } } } } } }, 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 { 875, 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 7 }, { 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 12 }, { 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 '00000371E07BB8000400000000000000000000000000000000003060 80000000000000014000001E02100000000C0EE19826330E83C00400880225D258028208002025 00088801CE0EC88E663285B33F973828ECC73398A847D2C0200E00200020000800000040004000 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 "[2-[(6-amino-1-benzyl-2,4-dioxo-pyrimidin-5-yl)-ethyl-amin o]-2-oxo-ethyl] 4-(4-chloro-2-methyl-phenoxy)butanoate" }, { 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 "4-(4-chloro-2-methylphenoxy)butanoic acid [2-[[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-ethylamino]-2-oxoethyl ] ester" }, { 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 "[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino] -2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate" }, { 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 "[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino] -2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate" }, { 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 "[2-[[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrim idin-5-yl]-ethyl-amino]-2-oxidanylidene-ethyl] 4-(4-chloranyl-2-methyl-phenoxy)butanoate" }, { 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 "4-(4-chloro-2-methyl-phenoxy)butyric acid [2-[(6-amino-1-benzyl-2,4-diketo-pyrimidin-5-yl)-ethyl-amino]-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H29ClN4O6/c1-3-30(23-24(28)31(26(35)29-25(23)3 4)15-18-8-5-4-6-9-18)21(32)16-37-22(33)10-7-13-36-20-12-11-19(27)14-17(20)2/h4 -6,8-9,11-12,14H,3,7,10,13,15-16,28H2,1-2H3,(H,29,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BCSJOQULVLFANG-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "528.1775624" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H29ClN4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "529.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)COC(=O)CCCOC3=C( C=C(C=C3)Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)COC(=O)CCCOC3=C( C=C(C=C3)Cl)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 { 131, 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 "528.1775624" } }, count { heavy-atom 37, 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 } } }