4565
  -OEChem-10051720583D

 45 48  0     0  0  0  0  0  0999 V2000
    0.6742    4.1841   -1.3013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -1.1480   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.6533   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -4.0855   -0.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -2.3826    0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -4.6473   -0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.1109    0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.5037   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.1494    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    2.0089   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479    0.1355    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    2.2903   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    1.6321    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    0.2499   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -1.5750   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -2.9071   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -3.2822   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.1077    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -5.0992   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    1.2937    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    1.9658   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    2.0236    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.3593   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    3.4168    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    4.0848    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    0.0345   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    0.2221    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.2353    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    2.4470   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    2.5095    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392   -0.2916    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -0.3611   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975    1.9187   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    3.3722   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8117    1.7970    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    2.1066    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.6880    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.7130   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -4.1930   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -6.1384   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -0.4986    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.4334   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    1.5158    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    3.9817    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    5.1709    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 12 33  1  0  0  0  0
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 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 40  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
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 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC(NC2=NC(OCC3CCCCC3)=C3NC=NC3=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)

> <INCHI_KEY>
OUEGMEMDEAOAEG-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN5O

> <MOLECULAR_WEIGHT>
357.837

> <EXACT_MASS>
357.135637994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013080443498897083

> <JCHEM_AVERAGE_POLARIZABILITY>
38.054636851077355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.934824199666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.106197797060963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877386088508615

> <JCHEM_PKA_STRONGEST_BASIC>
2.3240693134256256

> <JCHEM_POLAR_SURFACE_AREA>
75.72

> <JCHEM_REFRACTIVITY>
98.96430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$