RC8
  Mrv0541 02241214062D          

 33 36  0  0  0  0            999 V2000
    1.2566    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    2.6579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6856    3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    3.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    1.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    0.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    1.6753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -4.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -6.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    2.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  6  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  1  0  0  0
  8 33  1  6  0  0  0
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  2  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
 18  1  2  0  0  0  0
 18  2  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 25  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 27  2  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08463

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1

> <INCHI_KEY>
HOCBJBNQIQQQGT-LJQANCHMSA-N

> <FORMULA>
C24H29N7O

> <MOLECULAR_WEIGHT>
431.5334

> <EXACT_MASS>
431.243358585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13259468436830285

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60155682401019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.708186331333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.423585055948147

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.323028608363002

> <JCHEM_PKA_STRONGEST_BASIC>
5.269670474422032

> <JCHEM_POLAR_SURFACE_AREA>
100.78

> <JCHEM_REFRACTIVITY>
128.7516

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol

$$$$