93154
  -OEChem-10061700183D

 47 51  0     1  0  0  0  0  0999 V2000
    1.9623   -2.7139   -0.7128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -0.0144    0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.3099    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.9188    0.7067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4090   -1.2499    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -0.3182   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -2.2885    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -2.6728    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -1.7612   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.3585    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.5841    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    2.2324   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    0.0294   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    1.7268   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.3338   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    1.8901    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.8260    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    3.5856   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -0.5872   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    3.2351    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -2.4275    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    4.0839    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -1.8033    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.6631    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -1.0658    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -3.0771    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -2.3384   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -1.2501    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -0.9049    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    0.0881   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    0.3119   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -3.0602   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -3.3522    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -1.8216   -2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -2.0536   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    2.5160   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    0.8931   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    1.2507   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    2.1288   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.2795    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -2.2860    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    4.2620   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -0.1092   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    3.6188    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -3.3577    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    5.1314    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360   -2.2508    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13246

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JCBQCKFFSPGEDY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2

> <INCHI_KEY>
JCBQCKFFSPGEDY-UHFFFAOYSA-N

> <FORMULA>
C21H24N2

> <MOLECULAR_WEIGHT>
304.437

> <EXACT_MASS>
304.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0317605442023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.575613535333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.714003803553037

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.69139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$