24745335
  -OEChem-05201910433D

 41 43  0     1  0  0  0  0  0999 V2000
    1.6896   -0.3408   -0.0712 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9879    0.4505   -0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048   -1.2821   -0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    1.8688    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    2.2804   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    4.0557    0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -1.1657   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -1.1042    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -2.4220    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.9427   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -1.2681    0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9564   -2.2922   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    0.0515    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -1.7930   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    0.5481   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.9471   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.0244   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -0.2821    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    2.6664    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -0.7794   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -0.6730    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -0.9267    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1767   -2.8761   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -3.1293    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -1.3765   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -1.4763    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -1.4796    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -2.2703   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -3.3160   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.4807   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    0.7849    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -2.1917    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -2.1145   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    1.1410   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -2.2057    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -1.0382   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -0.4234    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -0.3749    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    0.7373    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    4.6951    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    4.3942    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  2  0  0  0  0
  5 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  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 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15027

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@H]1CCN(C1)C1=CC(NCC2CC2)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1

> <INCHI_KEY>
ISBHYKVAFKTATD-SNVBAGLBSA-N

> <FORMULA>
C13H22N6

> <MOLECULAR_WEIGHT>
262.361

> <EXACT_MASS>
262.190594732

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.29643319708481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.0337082939999993

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.053786026857814

> <JCHEM_PKA_STRONGEST_BASIC>
9.59488268478004

> <JCHEM_POLAR_SURFACE_AREA>
79.1

> <JCHEM_REFRACTIVITY>
79.8511

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-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

$$$$