Mrv1909 11111921382D          

 22 25  0  0  0  0            999 V2000
   -1.7293    0.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -1.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -1.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -2.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
 15  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  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>
RTHKPHCVZVYDFN-UHFFFAOYSA-N

> <FORMULA>
C14H11N7O

> <MOLECULAR_WEIGHT>
293.2834

> <EXACT_MASS>
293.102508009

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.1051772247288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.458695366549925

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.810104367841143

> <JCHEM_PKA_STRONGEST_BASIC>
4.469741675628833

> <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>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Variolin B

$$$$