Mrv0541 02231218152D          

 26 28  0  0  1  0            999 V2000
    2.0930    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    1.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    0.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242    2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  9  3  1  6  0  0  0
  3 14  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06195

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](CO)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

> <INCHI_KEY>
BTIHMVBBUGXLCJ-OAHLLOKOSA-N

> <FORMULA>
C19H26N6O

> <MOLECULAR_WEIGHT>
354.4493

> <EXACT_MASS>
354.216809484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1299916502389678

> <JCHEM_AVERAGE_POLARIZABILITY>
40.427898417268075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.8927830706666673

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.42358590551351

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.323028892331621

> <JCHEM_PKA_STRONGEST_BASIC>
5.202783228666839

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
106.1443

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06195

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Seliciclib

> <SYNONYMS>
2-(R)-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine; R-roscovitine; Seliciclib

$$$$