65979
  -OEChem-10061700313D

 30 32  0     0  0  0  0  0  0999 V2000
    0.9205   -0.6073    0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -1.1996    0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    0.8168   -0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -1.8950    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.4354    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.8844   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -0.5356   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    0.3363   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.1601    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    1.7197   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    1.5550    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    2.3291    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.2876    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.7178   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    0.6459   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -2.4887   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -2.2743    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.7352   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -1.9519   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -0.5897    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -0.1976   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    2.3197   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.5602    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    2.0903    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    3.4134    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -1.3740   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.6125    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.4575   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.6996   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -2.0951    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13827

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CC2=C(C1)C(NC1=NCCN1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)

> <INCHI_KEY>
KUCWWEPJRBANHL-UHFFFAOYSA-N

> <FORMULA>
C12H15N3

> <MOLECULAR_WEIGHT>
201.273

> <EXACT_MASS>
201.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.084252945689293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.2846848919999996

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.932103731072658

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
62.3604

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$