Mrv0541 02231216252D          

 39 41  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.4294    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0462    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.8116    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    3.4294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6792    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4349    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  6 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02738

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WYJWVZZCMBUPSP-KQYNXXCUSA-N

> <FORMULA>
C10H18N5O19P5

> <MOLECULAR_WEIGHT>
667.1408

> <EXACT_MASS>
666.928405979

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.423275712400678

> <JCHEM_AVERAGE_POLARIZABILITY>
47.668165225624705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-6.051884258869479

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.40599295708872307

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2213967411170631

> <JCHEM_PKA_STRONGEST_BASIC>
4.932081463069185

> <JCHEM_POLAR_SURFACE_AREA>
372.18999999999994

> <JCHEM_REFRACTIVITY>
117.56009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02738

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Pentaphosphate

$$$$