JNF
  Mrv0541 02241213482D          

 23 26  0  0  0  0            999 V2000
   -1.5977   -2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    0.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -1.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08023

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C1CCCCC1)C1=NC(=CC=N1)C1=CN=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3

> <INCHI_KEY>
HYNNWLVWJXWXFO-UHFFFAOYSA-N

> <FORMULA>
C18H21N5

> <MOLECULAR_WEIGHT>
307.3928

> <EXACT_MASS>
307.179695697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.020014733279388276

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85020386203724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-4-{imidazo[1,2-a]pyridin-3-yl}-N-methylpyrimidin-2-amine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.3752162880000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.271244539750206

> <JCHEM_POLAR_SURFACE_AREA>
46.32000000000001

> <JCHEM_REFRACTIVITY>
92.6312

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine

$$$$