PMD
  Mrv0541 02241214042D          

 28 32  0  0  0  0            999 V2000
    2.2217    2.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    2.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.7707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    3.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    3.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    3.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    1.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08406

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=C(CN3C4=CC=CC=C4C=CC4=CC=CC=C34)C=N2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)

> <INCHI_KEY>
NXCCIJQEAKMFGW-UHFFFAOYSA-N

> <FORMULA>
C21H17N7

> <MOLECULAR_WEIGHT>
367.4066

> <EXACT_MASS>
367.154543579

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.918789467986982e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47837581180826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}methyl)pteridine-2,4-diamine

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.152106276333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.657797980437305

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.865528240739563

> <JCHEM_PKA_STRONGEST_BASIC>
1.805780716885982

> <JCHEM_POLAR_SURFACE_AREA>
106.83999999999999

> <JCHEM_REFRACTIVITY>
112.2179

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08406

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE

$$$$