VAR
  Mrv0541 02241214152D          

 22 25  0  0  0  0            999 V2000
   -1.5607   -0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    1.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    1.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    2.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -2.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -2.5807    0.0000 N   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 15  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  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
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08694

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC(=N1)C1=C2C=CN=C(N)N2C2=NC=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)

> <INCHI_KEY>
InChIKey=RTHKPHCVZVYDFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.105104319470144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
293.102508009

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.09125729400000003

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
293.2834

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.45872270292286

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.813663986986478

> <JCHEM_PKA_STRONGEST_BASIC>
4.70497122135827

> <JCHEM_POLAR_SURFACE_AREA>
128.24

> <JCHEM_REFRACTIVITY>
82.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol

$$$$