6IA
  Mrv0541 02241213162D          

 32 34  0  0  0  0            999 V2000
   -6.3926    0.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    0.5217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -0.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    0.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7497    0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8446   -1.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0596   -1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3296    0.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    1.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -0.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -1.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.7600    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 29  1  6  0  0  0
  8 13  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 30  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 31  1  1  0  0  0
 13 14  1  1  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07205

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=CN=C3NCCC(C)C)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
GZJXCRHEMLAMRA-SDBHATRESA-N

> <FORMULA>
C15H24N5O7P

> <MOLECULAR_WEIGHT>
417.3541

> <EXACT_MASS>
417.141334659

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9131291901439698

> <JCHEM_AVERAGE_POLARIZABILITY>
40.34759586819651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-2.6266595261093304

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.263738676328697

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255070386323328

> <JCHEM_PKA_STRONGEST_BASIC>
3.7488037517963093

> <JCHEM_POLAR_SURFACE_AREA>
172.08000000000004

> <JCHEM_REFRACTIVITY>
97.98409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

$$$$