D4M
  Mrv0541 02231217502D          

 22 23  0  0  0  0            999 V2000
   -1.0880    3.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    2.9878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    2.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    2.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    0.9253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2939    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -0.3442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5239   -1.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -3.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -2.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  6  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 22  1  6  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04672

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(C=C1)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
XLPGURCDSRIXFL-JGVFFNPUSA-N

> <FORMULA>
C10H13N2O7P

> <MOLECULAR_WEIGHT>
304.1932

> <EXACT_MASS>
304.046037292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.916552937458257

> <JCHEM_AVERAGE_POLARIZABILITY>
25.925869935139776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.35537212633333265

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2665132475504155

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2405516886206787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223923572425532

> <JCHEM_POLAR_SURFACE_AREA>
125.4

> <JCHEM_REFRACTIVITY>
66.1892

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04672

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclic 3',5'-thymidine monophosphate

> <SYNONYMS>
3',5'-Cyclic dTMP; cTMP; Cyclic TMP; Thymidine cyclophosphate

$$$$