71310
  -OEChem-10051722133D

 32 34  0     0  0  0  0  0  0999 V2000
   -2.4134    0.7805   -0.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    2.0779    0.8324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -0.9441   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -0.6479   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.2929    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.1861   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -0.1188   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -0.4810    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.2950   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -2.4737    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.6001   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.1343    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    1.0994    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.9664   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    0.6017    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    1.8578   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.0788   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.5654   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.3517    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -1.0286    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -3.0644   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -2.0372   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -2.6373    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -1.6795    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -3.3892    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.8739   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.4252    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.4193   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    1.0426    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583    1.5342   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    0.8903    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    2.4332   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  2  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  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11481

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(CC2=CC=CC=C2C1)C1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)

> <INCHI_KEY>
HSWPZIDYAHLZDD-UHFFFAOYSA-N

> <FORMULA>
C14H16N2

> <MOLECULAR_WEIGHT>
212.296

> <EXACT_MASS>
212.131348523

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.321288910454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.947901311666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.325187524123042

> <JCHEM_PKA_STRONGEST_BASIC>
7.197165639932432

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
65.49119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atipamezole

> <JCHEM_VEBER_RULE>
1

$$$$