LZC
  Mrv0541 02241213532D          

 25 27  0  0  0  0            999 V2000
   13.8240    7.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    7.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1096    6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385    6.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385    5.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530    5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530    4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9675    4.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9675    3.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6819    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6819    2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9675    1.6606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9675    0.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530    2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385    4.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0394    4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7845    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295    2.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5545    4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0394    5.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    5.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4732    3.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4732    1.3686    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 25  1  1  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  3  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08140

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=C(C=NN2C(NC(C)C)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-

> <INCHI_KEY>
FOESVLPZMGVWBM-JOCQHMNTSA-N

> <FORMULA>
C16H23N7

> <MOLECULAR_WEIGHT>
313.4007

> <EXACT_MASS>
313.201493771

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996663427372476

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33252415828202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(propan-2-yl)amino]-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.2174267900000002

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.58540322206022

> <JCHEM_PKA_STRONGEST_BASIC>
10.45136619006448

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
102.9582

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE

$$$$