Mrv1718012221714022D          

 23 26  0  0  0  0            999 V2000
    2.4453   -0.9755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7856   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -0.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    1.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5654   -0.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1364   -1.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  1  0  0  0  0
  3 20  1  0  0  0  0
 20  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 14  7  1  0  0  0  0
  3  7  1  0  0  0  0
 11 12  3  0  0  0  0
 10 11  1  0  0  0  0
  4  1  1  0  0  0  0
  1 13  1  6  0  0  0
 22  5  1  0  0  0  0
 20  6  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1  2  1  0  0  0  0
 17 18  2  0  0  0  0
  2 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 20 21  1  6  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13935

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@H](O)C1)N2C1=CC=C(C#N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2/t13-,14+,15+

> <INCHI_KEY>
ATKWLNSCJYLXPF-FICVDOATSA-N

> <FORMULA>
C18H18N2O

> <MOLECULAR_WEIGHT>
278.355

> <EXACT_MASS>
278.141913208

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.61350851859175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.7702538189999997

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.159384586087995

> <JCHEM_PKA_STRONGEST_BASIC>
2.029628295429287

> <JCHEM_POLAR_SURFACE_AREA>
47.260000000000005

> <JCHEM_REFRACTIVITY>
83.26410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AC-262536

$$$$