NNN
  Mrv0541 02241213592D          

 27 29  0  0  0  0            999 V2000
    2.1433   -2.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7143   -2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  6  0  0  0
  7  6  1  0  0  0  0
  7 18  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 17 18  1  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 26  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08285

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(C=NN2C(NCC2=CC=CC=C2)=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

> <INCHI_KEY>
SQUNOCMDMIQIQK-OAHLLOKOSA-N

> <FORMULA>
C19H26N6O

> <MOLECULAR_WEIGHT>
354.4493

> <EXACT_MASS>
354.216809484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.448122527136265e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.38483628017929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.493522936666668

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.35799849130948

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.324950550906102

> <JCHEM_PKA_STRONGEST_BASIC>
2.767335880946005

> <JCHEM_POLAR_SURFACE_AREA>
87.37

> <JCHEM_REFRACTIVITY>
116.79310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

$$$$