Mrv0541 05041409572D          

 28 29  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    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
    0.5450   -0.9817    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
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    4.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.6201    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
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
  8 12  1  6  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 21  4  1  0  0  0  0
 22  7  1  0  0  0  0
 22  8  1  0  0  0  0
  6 23  1  1  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
  6 26  1  6  0  0  0
  7 27  1  1  0  0  0
  8 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04205

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
CSNCBOPUCJOHLS-XLPZGREQSA-N

> <FORMULA>
C10H16N2O11P2

> <MOLECULAR_WEIGHT>
402.1884

> <EXACT_MASS>
402.022932388

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.8809674204885107

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71197904663606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.3661856519999993

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4686033844228237

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8530579559179152

> <JCHEM_PKA_STRONGEST_BASIC>
-4.196427218009115

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999997

> <JCHEM_REFRACTIVITY>
77.15779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04205

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03055

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-3',5'-Diphosphate

$$$$