Mrv1909 01152019012D          

 22 23  0  0  0  0            999 V2000
    0.8470   -0.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8470    0.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -0.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -0.6542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5614    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2596   -1.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5614    1.8928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    0.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -2.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -1.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -3.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -2.3052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    3.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -0.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 20  2  0  0  0  0
  7 18  1  1  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 19  2  0  0  0  0
  7  8  1  0  0  0  0
 20 12  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04243

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

> <INCHI_KEY>
IGWHDMPTQKSDTL-JXOAFFINSA-N

> <FORMULA>
C10H15N2O9P

> <MOLECULAR_WEIGHT>
338.2079

> <EXACT_MASS>
338.0515166

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.048066930830971404

> <JCHEM_AVERAGE_POLARIZABILITY>
28.474097846771897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.775756879333333

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.228688855681122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.225705521462592

> <JCHEM_PKA_STRONGEST_BASIC>
-2.099484991772913

> <JCHEM_POLAR_SURFACE_AREA>
169.35

> <JCHEM_REFRACTIVITY>
68.1173

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04243

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TMP

> <SYNONYMS>
5-methyl-5'-uridylic acid; 5-methyluridine 5'-monophosphate; 5-methyluridine 5'-phosphate; ribo-TMP; ribosylthymidine 5'-monophosphate; ribosylthymidine 5'-phosphate; ribosylthymine 5'-monophosphate; ribosylthymine 5'-phosphate; ribothymidine 5'-phosphate; rTMP

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