BJM
  Mrv0541 02241213272D          

 29 33  0  0  0  0            999 V2000
    0.2077    0.7996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2077   -0.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5277    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6572    2.3373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3928    1.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0783    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -2.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7128   -2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -1.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    1.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.7479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1741   -1.7479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2980    0.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    2.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    1.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -3.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -1.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -2.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  6 16  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  1  0  0  0
  2 24  1  1  0  0  0
  3  4  1  0  0  0  0
  6  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  1  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  1 15  1  0  0  0  0
  6 26  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  6  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  3  0  0  0  0
 23 13  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07465

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C(=O)N1[C@@]2([H])C[C@@]2([H])C[C@@]1([H])C#N)[C@]12C[C@@]3([H])C[C@]([H])(C[C@](O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1

> <INCHI_KEY>
QGJUIPDUBHWZPV-YQBUGCKMSA-N

> <FORMULA>
C18H25N3O2

> <MOLECULAR_WEIGHT>
315.41

> <EXACT_MASS>
315.194677059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8877640971440997

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86630026336296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.07953443200000038

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.743205216079474

> <JCHEM_PKA_STRONGEST_BASIC>
7.8981657875150555

> <JCHEM_POLAR_SURFACE_AREA>
90.35000000000001

> <JCHEM_REFRACTIVITY>
83.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile

$$$$