R6C
  Mrv0541 02231217542D          

 27 29  0  0  0  0            999 V2000
    2.6086   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1797   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -0.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    0.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    1.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    3.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    3.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3 27  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04770

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(OCC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1

> <INCHI_KEY>
HGADNQLEUZSUEJ-OAHLLOKOSA-N

> <FORMULA>
C19H25N5O2

> <MOLECULAR_WEIGHT>
355.4341

> <EXACT_MASS>
355.200825069

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009472588269154902

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44571663629553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[6-(benzyloxy)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.2623336776666667

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.388376942943287

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.986099627765288

> <JCHEM_PKA_STRONGEST_BASIC>
3.9784903180818225

> <JCHEM_POLAR_SURFACE_AREA>
85.09

> <JCHEM_REFRACTIVITY>
102.41370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL

$$$$