4810
  -OEChem-10051722063D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.4356   -3.1556   -0.0540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.6323    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.8299    0.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -1.1141    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.3039   -1.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    1.2575    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.9871   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.1390    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.6296   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107   -0.5278   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -0.6192    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    0.7351    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.4405   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    0.3528   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    0.8919   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    3.0101    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.8365   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5400    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    1.7098   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    0.3392   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.4481    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -2.0206    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    1.8953    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    0.9448   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    0.2467    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    3.2372    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    3.3101   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    3.5901    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NC(C)=NC(Cl)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)

> <INCHI_KEY>
WPNJAUFVNXKLIM-UHFFFAOYSA-N

> <FORMULA>
C9H12ClN5O

> <MOLECULAR_WEIGHT>
241.677

> <EXACT_MASS>
241.073037738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6463602892733249

> <JCHEM_AVERAGE_POLARIZABILITY>
23.570104980815643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.5387770663333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.2619138667058465

> <JCHEM_POLAR_SURFACE_AREA>
71.43

> <JCHEM_REFRACTIVITY>
63.41069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$