PC-Compounds ::= { { id { id cid 2997571 }, 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 }, element { cl, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 15, 15, 17, 18, 18, 18, 20, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 21, 24, 14, 16, 19, 12, 15, 17, 13, 16, 18, 14, 16, 20, 13, 17, 19, 21, 39, 21, 22, 13, 14, 19, 30, 31, 32, 33, 34, 35, 36, 37, 38, 23, 24, 25, 26, 40, 27, 28, 41, 29, 42, 29, 43, 44 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 99371, 10, -4 }, { 8531, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 75013, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 55443, 10, -4 }, { 71441, 10, -4 }, { 88646, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 2866, 10, -3 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 2, 10, 0 }, { 81226, 10, -4 }, { 97315, 10, -4 }, { 106443, 10, -4 }, { 95253, 10, -4 }, { 107472, 10, -4 }, { 114544, 10, -4 }, { 1166, 10, -2 }, { 123672, 10, -4 }, { 1247, 10, -2 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 67479, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 67301, 10, -4 }, { 9941, 10, -3 }, { 113906, 10, -4 }, { 117237, 10, -4 }, { 128694, 10, -4 }, { 13036, 10, -3 } }, y { { -586, 10, -4 }, { 30155, 10, -4 }, { 9845, 10, -4 }, { -20155, 10, -4 }, { 2016, 10, -4 }, { -2108, 10, -4 }, { -20155, 10, -4 }, { -5155, 10, -4 }, { -18203, 10, -4 }, { 18965, 10, -4 }, { 14323, 10, -4 }, { -5155, 10, -4 }, { -15155, 10, -4 }, { -155, 10, -4 }, { 7397, 10, -4 }, { -15155, 10, -4 }, { -10155, 10, -4 }, { -30155, 10, -4 }, { 9459, 10, -4 }, { -155, 10, -4 }, { 21027, 10, -4 }, { 19308, 10, -4 }, { 15224, 10, -4 }, { 29093, 10, -4 }, { 5278, 10, -4 }, { 21088, 10, -4 }, { 1194, 10, -4 }, { 17005, 10, -4 }, { 7058, 10, -4 }, { 13594, 10, -4 }, { 8271, 10, -4 }, { -10155, 10, -4 }, { -30155, 10, -4 }, { -36355, 10, -4 }, { -30155, 10, -4 }, { 5214, 10, -4 }, { 2945, 10, -4 }, { -5525, 10, -4 }, { 23579, 10, -4 }, { 33693, 10, -4 }, { 27256, 10, -4 }, { -4973, 10, -4 }, { 20641, 10, -4 }, { 4527, 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 }, aid1 { 2, 2, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 22, 23, 23, 25, 26, 27, 28 }, aid2 { 21, 24, 12, 17, 13, 16, 14, 16, 13, 17, 21, 22, 13, 14, 24, 25, 26, 27, 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 { 684, 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 6 }, { 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 4 }, { 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 '00000371C07BB000440000000000000000000000000162C000003C40 0000000000005801F000001E06100000000C0AC5DE24B7B197CC1008AC032773740082F0AD771F B909D835B876D88868AAE1DB31942088689722C888671080800E00000000000100000000000000 020000000000000000'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-[4-(2-chlorophenyl)thiazol-2-yl]-2-(1,3-dimethyl-2,6-dio xo-purin-7-yl)acetamide" }, { 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-[4-(2-chlorophenyl)-2-thiazolyl]-2-(1,3-dimethyl-2,6-dio xo-7-purinyl)acetamide" }, { 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-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dime thyl-2,6-dioxopurin-7-yl)acetamide" }, { 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-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2, 6-dioxopurin-7-yl)acetamide" }, { 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-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2, 6-bis(oxidanylidene)purin-7-yl]ethanamide" }, { 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-[4-(2-chlorophenyl)thiazol-2-yl]-2-(2,6-diketo-1,3-dimet hyl-purin-7-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H15ClN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25( 9-20-15)7-13(26)22-17-21-12(8-29-17)10-5-3-4-6-11(10)19/h3-6,8-9H,7H2,1-2H3,(H ,21,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IVAWNIXUCBFRKV-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 { 22, 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 "430.0614872" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H15ClN6O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NC(=CS3)C4=CC=CC=C4 Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NC(=CS3)C4=CC=CC=C4 Cl" }, { 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 { 129, 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 "430.0614872" } }, count { heavy-atom 29, 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 } } }