PC-Compounds ::= { { id { id cid 4369479 }, 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 }, element { s, p, p, o, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 5, 7, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 17, 19, 4, 6, 7, 8, 6, 9, 10, 11, 23, 24, 48, 49, 50, 16, 18, 19, 25, 28, 26, 28, 25, 43, 44, 17, 21, 20, 22, 30, 31, 24, 23, 32, 33, 34, 35, 36, 25, 26, 37, 38, 27, 39, 40, 41, 42, 29, 45, 46, 47 }, order { single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 62177, 10, -4 }, { 98823, 10, -4 }, { 114646, 10, -4 }, { 92945, 10, -4 }, { 35453, 10, -4 }, { 104701, 10, -4 }, { 106913, 10, -4 }, { 90733, 10, -4 }, { 124591, 10, -4 }, { 115691, 10, -4 }, { 113601, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 60486, 10, -4 }, { 67177, 10, -4 }, { 4269, 10, -3 }, { 52395, 10, -4 }, { 77122, 10, -4 }, { 62565, 10, -4 }, { 4269, 10, -3 }, { 83, 10, -1 }, { 44964, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 47043, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 75413, 10, -4 }, { 82695, 10, -4 }, { 565, 10, -2 }, { 63854, 10, -4 }, { 68629, 10, -4 }, { 84709, 10, -4 }, { 77427, 10, -4 }, { 5672, 10, -3 }, { 53108, 10, -4 }, { 48332, 10, -4 }, { 40979, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 106265, 10, -4 }, { 128236, 10, -4 }, { 110675, 10, -4 } }, y { { 1548, 10, -3 }, { 2091, 10, -3 }, { 27955, 10, -4 }, { 1282, 10, -3 }, { 17002, 10, -4 }, { 29, 10, -1 }, { 15032, 10, -4 }, { 26788, 10, -4 }, { 26909, 10, -4 }, { 379, 10, -2 }, { 18009, 10, -4 }, { 3456, 10, -4 }, { -26544, 10, -4 }, { -26544, 10, -4 }, { -11544, 10, -4 }, { -611, 10, -4 }, { 682, 10, -3 }, { -1544, 10, -4 }, { 13401, 10, -4 }, { 5775, 10, -4 }, { -10393, 10, -4 }, { -11544, 10, -4 }, { 13865, 10, -4 }, { 20092, 10, -4 }, { -16544, 10, -4 }, { -16544, 10, -4 }, { 29874, 10, -4 }, { -31544, 10, -4 }, { -41544, 10, -4 }, { 4282, 10, -4 }, { -2621, 10, -4 }, { -185, 10, -4 }, { 3057, 10, -4 }, { -11682, 10, -4 }, { -16458, 10, -4 }, { -9104, 10, -4 }, { 19825, 10, -4 }, { 16583, 10, -4 }, { -13444, 10, -4 }, { 28585, 10, -4 }, { 35938, 10, -4 }, { 31163, 10, -4 }, { -14644, 10, -4 }, { -5344, 10, -4 }, { -41544, 10, -4 }, { -47744, 10, -4 }, { -41544, 10, -4 }, { 8866, 10, -4 }, { 31925, 10, -4 }, { 41544, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 12, 13, 13, 14, 14, 16, 22, 22 }, aid2 { 17, 19, 16, 19, 25, 28, 26, 28, 17, 25, 26 } } } } } }, charge 1, 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 { 682, 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 12 }, { 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 4 }, { 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 9 }, { 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 '00000371E073BC034000000000000000000000000001600000002C00 0000000000000001E000001E04100820000C0CE1DF062FB1974C1118AC439677648080F0A97308 B8015834B8441880288260C9600404082C4003E84822A000000000000000000000000000000000 000000000000000000'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-acetyl-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4- methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate" }, { 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-acetyl-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-m ethyl-5-thiazol-3-iumyl]ethyl phosphono hydrogen phosphate" }, { 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-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-m ethyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate" }, { 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-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-m ethyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate" }, { 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-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-ethanoyl -4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate" }, { 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-acetyl-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4- methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21 )22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16, 17,20,21,22,23,24)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GYRGKLZCJRVYRV-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -11, 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 "467.05553381" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H21N4O8P2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.35" }, { 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(SC(=[N+]1CC2=CN=C(N=C2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O )O" }, { 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(SC(=[N+]1CC2=CN=C(N=C2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O )O" }, { 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 { 214, 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 "467.05553381" } }, 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 } } }