Mrv0541 02231219122D          

 25 26  0  0  1  0            999 V2000
    1.2822    0.1478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0694    0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6881   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    0.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2131   -0.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5228   -1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -1.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    1.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -0.1719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -0.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    0.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -0.1685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161   -0.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.6565    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
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04555

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
ZWIADYZPOWUWEW-XVFCMESISA-N

> <FORMULA>
C9H15N3O11P2

> <MOLECULAR_WEIGHT>
403.1764

> <EXACT_MASS>
403.018181361

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4280583800716316

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38641764457615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.491081081337937

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1381110114898156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.741279998336448

> <JCHEM_PKA_STRONGEST_BASIC>
4.332966633787919

> <JCHEM_POLAR_SURFACE_AREA>
221.66999999999996

> <JCHEM_REFRACTIVITY>
76.2906

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04555

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00868

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Diphosphate

$$$$