CK9
  Mrv0541 02231217502D          

 28 30  0  0  0  0            999 V2000
    0.7284   -2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -4.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -4.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -4.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -1.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.7707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1574    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    3.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    3.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    1.4787    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  7  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  6  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04662

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=CC=C2O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1

> <INCHI_KEY>
NDUVSANREQEDRE-CQSZACIVSA-N

> <FORMULA>
C19H26N6O2

> <MOLECULAR_WEIGHT>
370.4487

> <EXACT_MASS>
370.211724106

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12380663768715902

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11182308418705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2-{[(2R)-1-hydroxybutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]methyl}phenol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.5892177490000003

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.32333777147315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.230290314189293

> <JCHEM_PKA_STRONGEST_BASIC>
5.201841448320918

> <JCHEM_POLAR_SURFACE_AREA>
108.12

> <JCHEM_REFRACTIVITY>
108.12519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
OLOMOUCINE II

$$$$