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Showing structure for #
Mrv1652309042000192D 21 22 0 0 0 0 999 V2000 10002.1188 9998.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.548510001.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.118810001.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.6364 9999.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.1067 9998.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.9228 9999.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.2071 9999.8723 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9997.619610000.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.4914 9999.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.792510000.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1188 9999.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.8333 9999.8734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10002.833310000.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.118810001.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.404310000.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.4043 9999.8734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10000.0178 9999.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.6852 9999.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.4303 9998.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6053 9998.6854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.3504 9999.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 16 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 21 4 1 1 0 0 0 20 5 1 6 0 0 0 1 11 2 0 0 0 0 18 16 1 1 0 0 0 13 2 2 0 0 0 0 14 3 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000303 > <DATABASE_NAME> M2MDB > <SMILES> CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O > <INCHI_IDENTIFIER> InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 > <INCHI_KEY> GYOZYWVXFNDGLU-XLPZGREQSA-N > <FORMULA> C10H15N2O8P > <MOLECULAR_WEIGHT> 322.2085 > <EXACT_MASS> 322.056601978 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 36 > <JCHEM_AVERAGE_POLARIZABILITY> 27.459022719953495 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid > <ALOGPS_LOGP> -1.37 > <JCHEM_LOGP> -1.242619620666666 > <ALOGPS_LOGS> -1.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.258488240760722 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.2327578601680882 > <JCHEM_PKA_STRONGEST_BASIC> -3.240344046121354 > <JCHEM_POLAR_SURFACE_AREA> 145.63000000000002 > <JCHEM_REFRACTIVITY> 66.2849 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.78e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> thymidylate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xb2657cc0>