Mrv0541 05041407332D          

 27 28  0  0  1  0            999 V2000
   -4.3455   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    5.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    2.8935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  1  0  0  0
  8  5  1  6  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 11 14  1  6  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 16 12  2  0  0  0  0
 20  3  1  0  0  0  0
  9 20  1  1  0  0  0
 21  5  1  0  0  0  0
 22  8  1  0  0  0  0
 22 11  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
  7 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
 11 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03249

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=C(C)C(=O)NC2=O)[C@]([H])(OC)[C@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
MCXXETKRWYMFCI-TURQNECASA-N

> <FORMULA>
C12H19N2O8P

> <MOLECULAR_WEIGHT>
350.2616

> <EXACT_MASS>
350.087902106

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.906007569758404

> <JCHEM_AVERAGE_POLARIZABILITY>
31.56983409040774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.33051293966666717

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.322537797058494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2969113074755887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.874573740693522

> <JCHEM_POLAR_SURFACE_AREA>
134.63

> <JCHEM_REFRACTIVITY>
75.86610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03249

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate

$$$$