NPZ
  Mrv0541 02241214002D          

 21 24  0  0  0  0            999 V2000
   -0.2709    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    2.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    1.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 21  2  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08300

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)

> <INCHI_KEY>
UOKGZPYGRJDACN-UHFFFAOYSA-N

> <FORMULA>
C16H13N5

> <MOLECULAR_WEIGHT>
275.3079

> <EXACT_MASS>
275.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006457555755349605

> <JCHEM_AVERAGE_POLARIZABILITY>
29.740000267528885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.652019469333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.679207491332832

> <JCHEM_PKA_STRONGEST_BASIC>
3.81134972473664

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
94.13430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$