Mrv1909 12152018042D          

 28 30  0  0  1  0            999 V2000
    3.4916   -4.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -2.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8355   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -2.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    0.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.6406    0.0000 N   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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 15 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16076

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@H](C)OC1=NC(N)=C2NC(=O)N(CCCCCN3CCCCC3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/t15-/m0/s1

> <INCHI_KEY>
LFMPVTVPXHNXOT-HNNXBMFYSA-N

> <FORMULA>
C20H34N6O2

> <MOLECULAR_WEIGHT>
390.532

> <EXACT_MASS>
390.274324359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989110095790671

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31100009154807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-[(2S)-pentan-2-yloxy]-9-[5-(piperidin-1-yl)pentyl]-8,9-dihydro-7H-purin-8-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.779378017666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.139466369946735

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.339089570775553

> <JCHEM_PKA_STRONGEST_BASIC>
9.93856761598912

> <JCHEM_POLAR_SURFACE_AREA>
96.61

> <JCHEM_REFRACTIVITY>
114.07609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16076

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK2245035

$$$$