16736529
  -OEChem-11111916273D

 37 39  0     0  0  0  0  0  0999 V2000
    5.2173    0.8053   -1.4148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -1.1731    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.9417    1.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.7136   -0.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    2.0782    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -1.3215    0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -1.3397   -0.7782 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -3.3230   -0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    0.6916    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    0.7009    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.2849    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    0.0097    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -0.2278   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701    0.7989   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    0.7345   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.1684    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -1.3753    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    1.7362   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    0.9043   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    0.0100   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -1.9131   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -2.3349   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    1.4802    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -0.2491    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    3.0881    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -2.0580    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -0.9628    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -1.9740    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    2.5606   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.2149   -2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    0.6795   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    1.9183   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453   -3.0112   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -2.8528   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -2.0722   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -3.8109    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -3.8249   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  2  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12359

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C)C=NC(CN2C=NC3=C(Cl)N=C(N)N=C23)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)

> <INCHI_KEY>
QULDDKSCVCJTPV-UHFFFAOYSA-N

> <FORMULA>
C14H15ClN6O

> <MOLECULAR_WEIGHT>
318.762

> <EXACT_MASS>
318.099586839

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.64090963602779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.058657774666667

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.2779794434713

> <JCHEM_PKA_STRONGEST_BASIC>
7.179983036010602

> <JCHEM_POLAR_SURFACE_AREA>
91.74000000000001

> <JCHEM_REFRACTIVITY>
85.47369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$