44472568
  -OEChem-08112211493D

 41 44  0     0  0  0  0  0  0999 V2000
   -6.6344    1.1872    0.1619 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    1.7506    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -2.7934   -0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -0.4099   -0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    0.0310   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -1.7205   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -3.5830   -0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    2.6125   -0.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.7011   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -2.2120   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.2912   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.3843   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    2.3521    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -3.8997   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218    3.7011    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.8024   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -2.7939   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    1.6101    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.0276    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    5.0306   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -1.6193    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    0.2490   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -0.9347    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    0.9337   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.3418    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    4.4951    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -4.9054   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -2.7276    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -2.2660   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -2.2857    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -3.8237   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.8895    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.0987    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.3035    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    5.9236   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    5.1164   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    5.0282   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -2.6131    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    0.7288   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898   -1.4080    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    1.9249   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16898

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=NC2=C(NC3=CC=C(Cl)C=C3)N=C(N=C12)N1N=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)

> <INCHI_KEY>
DVQOPNIPUIOXHU-UHFFFAOYSA-N

> <FORMULA>
C17H16ClN7

> <MOLECULAR_WEIGHT>
353.81

> <EXACT_MASS>
353.1155712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.316257675924202e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.675838285572496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-9-methyl-9H-purin-6-amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.661095761666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.185897262951963

> <JCHEM_PKA_STRONGEST_BASIC>
2.3706899229156853

> <JCHEM_POLAR_SURFACE_AREA>
73.45

> <JCHEM_REFRACTIVITY>
98.13550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-1,3-benzodiazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$