PC-Compounds ::= { { id { id cid 44246600 }, 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 }, element { s, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 13, 13, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 18, 24, 12, 9, 10, 14, 12, 13, 28, 11, 14, 10, 22, 18, 22, 22, 38, 39, 12, 25, 26, 11, 18, 17, 19, 27, 16, 17, 21, 20, 23, 29, 20, 30, 31, 32, 33, 34, 35, 36, 37, 40, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 4269, 10, -3 }, { 80382, 10, -4 }, { 60812, 10, -4 }, { 76811, 10, -4 }, { 60812, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 63919, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 73704, 10, -4 }, { 86596, 10, -4 }, { 66648, 10, -4 }, { 103059, 10, -4 }, { 106166, 10, -4 }, { 93274, 10, -4 }, { 4269, 10, -3 }, { 89702, 10, -4 }, { 99487, 10, -4 }, { 109738, 10, -4 }, { 3403, 10, -3 }, { 115951, 10, -4 }, { 3403, 10, -3 }, { 63713, 10, -4 }, { 57781, 10, -4 }, { 72848, 10, -4 }, { 7267, 10, -3 }, { 91348, 10, -4 }, { 85562, 10, -4 }, { 101413, 10, -4 }, { 105123, 10, -4 }, { 113878, 10, -4 }, { 114352, 10, -4 }, { 117229, 10, -4 }, { 122018, 10, -4 }, { 114672, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 } }, y { { -28875, 10, -4 }, { 3297, 10, -4 }, { -827, 10, -4 }, { 20245, 10, -4 }, { -16922, 10, -4 }, { 1125, 10, -4 }, { -13875, 10, -4 }, { 1125, 10, -4 }, { 8678, 10, -4 }, { -3875, 10, -4 }, { -13875, 10, -4 }, { 1074, 10, -3 }, { 22307, 10, -4 }, { -8875, 10, -4 }, { 16926, 10, -4 }, { 26432, 10, -4 }, { 14864, 10, -4 }, { -18875, 10, -4 }, { 31813, 10, -4 }, { 33875, 10, -4 }, { 9484, 10, -4 }, { -3875, 10, -4 }, { 28494, 10, -4 }, { -33875, 10, -4 }, { 14874, 10, -4 }, { 9551, 10, -4 }, { -8875, 10, -4 }, { 2486, 10, -3 }, { 8971, 10, -4 }, { 36427, 10, -4 }, { 39768, 10, -4 }, { 5343, 10, -4 }, { 4869, 10, -4 }, { 13624, 10, -4 }, { 22427, 10, -4 }, { 29772, 10, -4 }, { 34561, 10, -4 }, { -1975, 10, -4 }, { 7325, 10, -4 }, { -28505, 10, -4 }, { -36975, 10, -4 }, { -39244, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 7, 7, 10, 11, 13, 13, 15, 15, 16, 19 }, aid2 { 10, 14, 11, 14, 10, 22, 18, 22, 11, 18, 17, 19, 16, 17, 20, 20 } } } } } }, 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 { 452, 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 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 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 '00000371E07BA0004000000000000000000000000001600000003C40 0000000000005801FC00001E04100000000C08C1DF04B7F1BFCC1008A8032773740082D02D711A B009D834A87498886822E0D9F194240C689402C8C8271080800E88000040001000001000008000 200000000000000000'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-(2-amino-6-methylsulfanyl-purin-9-yl)-N-(3,4-dimethylphe nyl)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 "2-[2-amino-6-(methylthio)-9-purinyl]-N-(3,4-dimethylphenyl )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 "2-(2-amino-6-methylsulfanylpurin-9-yl)-N-(3,4-dimet hylphenyl)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 "2-(2-amino-6-methylsulfanylpurin-9-yl)-N-(3,4-dimethylphen 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 "2-(2-azanyl-6-methylsulfanyl-purin-9-yl)-N-(3,4-dimethylph enyl)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 "2-[2-amino-6-(methylthio)purin-9-yl]-N-(3,4-dimethylphenyl )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/C16H18N6OS/c1-9-4-5-11(6-10(9)2)19-12(23)7-22-8-1 8-13-14(22)20-16(17)21-15(13)24-3/h4-6,8H,7H2,1-3H3,(H,19,23)(H2,17,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZIZGTOKJEPSLSW-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 { 23, 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 "342.12628039" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H18N6OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)NC(=O)CN2C=NC3=C2N=C(N=C3SC)N)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=C(C=C(C=C1)NC(=O)CN2C=NC3=C2N=C(N=C3SC)N)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 { 124, 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 "342.12628039" } }, count { heavy-atom 24, 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 } } }