PC-Compounds ::= { { id { id cid 18989 }, 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 }, element { s, p, p, p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 13, value -1 }, { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 7, 10, 12, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 28, 29, 30, 30, 30 }, aid2 { 20, 23, 5, 6, 7, 8, 6, 9, 10, 11, 9, 12, 13, 14, 24, 47, 48, 49, 19, 21, 23, 27, 29, 28, 29, 27, 42, 43, 20, 25, 22, 26, 33, 34, 24, 31, 32, 35, 36, 37, 38, 39, 40, 27, 28, 41, 30, 44, 45, 46 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, 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, single, single, double, 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 }, conformers { { x { { 2309, 10, -3 }, { 36711, 10, -4 }, { 38522, 10, -4 }, { 40332, 10, -4 }, { 40778, 10, -4 }, { 32644, 10, -4 }, { 45847, 10, -4 }, { 27576, 10, -4 }, { 44399, 10, -4 }, { 30431, 10, -4 }, { 46612, 10, -4 }, { 36265, 10, -4 }, { 49468, 10, -4 }, { 31197, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 2809, 10, -3 }, { 3618, 10, -3 }, { 3309, 10, -3 }, { 2809, 10, -3 }, { 38968, 10, -4 }, { 2, 10, 0 }, { 34901, 10, -4 }, { 45691, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 62731, 10, -4 }, { 43275, 10, -4 }, { 44108, 10, -4 }, { 21984, 10, -4 }, { 2597, 10, -3 }, { 14103, 10, -4 }, { 30594, 10, -4 }, { 29761, 10, -4 }, { 43775, 10, -4 }, { 51588, 10, -4 }, { 47607, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 22721, 10, -4 }, { 59631, 10, -4 }, { 681, 10, -2 }, { 65831, 10, -4 }, { 50862, 10, -4 }, { 24768, 10, -4 }, { 39909, 10, -4 } }, y { { -15733, 10, -4 }, { 18718, 10, -4 }, { 35944, 10, -4 }, { 5317, 10, -3 }, { 9583, 10, -4 }, { 27854, 10, -4 }, { 22786, 10, -4 }, { 14651, 10, -4 }, { 44034, 10, -4 }, { 41822, 10, -4 }, { 30066, 10, -4 }, { 62305, 10, -4 }, { 57237, 10, -4 }, { 49102, 10, -4 }, { -31121, 10, -4 }, { -61121, 10, -4 }, { -46121, 10, -4 }, { -61121, 10, -4 }, { -25243, 10, -4 }, { -15733, 10, -4 }, { -41121, 10, -4 }, { -7643, 10, -4 }, { -25243, 10, -4 }, { 1493, 10, -4 }, { -28333, 10, -4 }, { -46121, 10, -4 }, { -56121, 10, -4 }, { -41121, 10, -4 }, { -56121, 10, -4 }, { -61121, 10, -4 }, { -12102, 10, -4 }, { -4176, 10, -4 }, { -40044, 10, -4 }, { -46947, 10, -4 }, { -27159, 10, -4 }, { 5953, 10, -4 }, { -1974, 10, -4 }, { -3423, 10, -3 }, { -30249, 10, -4 }, { -22437, 10, -4 }, { -34921, 10, -4 }, { -67321, 10, -4 }, { -58021, 10, -4 }, { -6649, 10, -3 }, { -64221, 10, -4 }, { -55752, 10, -4 }, { 19142, 10, -4 }, { 393, 10, -2 }, { 67321, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 15, 15, 16, 16, 17, 17, 19, 26, 26 }, aid2 { 20, 23, 19, 23, 27, 29, 28, 29, 20, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 726, 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 "2021.10.14" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371E073BC034000000000000000000000000001600000002C00 0000000000000001E000001E04100820000C08E1DF06AFB1974C1118A4431667648080F0A97108 B801583438441880288260C9400404082C4003C84822A000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl- thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5 -thiazol-3-iumyl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1 ,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1 ,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl -1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl- thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15 -12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-, 13,14,15,17,18,19,20,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IWLROWZYZPNOFC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.00347498" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H19N4O10P3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)( O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=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 "2021.10.14" }, value fval { 247, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.00347498" } }, count { heavy-atom 30, 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 } } }