44126305
  -OEChem-05201911013D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.6647   -0.0754   -0.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128    1.3736    0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.2629   -0.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -1.5719   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -3.7096    0.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    0.6235   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    1.2171   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -0.5809    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.5719   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    0.8340    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.9009    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.6082   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    1.8702    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.2948   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -2.3506    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.5255    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.7409   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    0.4306   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    1.5434   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    1.9678    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -0.6347    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -1.5479   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898    2.3678    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.5610    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.2158    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    0.9185   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750    1.3941    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    0.0392   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    0.8996   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    2.4570    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    2.4362    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    0.9823    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686    0.9073    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    3.6608    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    3.0272   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    2.2121   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -4.1709    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -4.0312    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15220

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1CN(C1)C1=CC(N)=NC(CC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)

> <INCHI_KEY>
QRBVUFXEMHNIDB-UHFFFAOYSA-N

> <FORMULA>
C12H21N5

> <MOLECULAR_WEIGHT>
235.335

> <EXACT_MASS>
235.179695696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.752446851741045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[3-(methylamino)azetidin-1-yl]-2-(2-methylpropyl)pyrimidin-4-amine

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
2.0864005553333325

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.827613872260489

> <JCHEM_POLAR_SURFACE_AREA>
67.07

> <JCHEM_REFRACTIVITY>
71.3048

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$