DRG
  Mrv0541 02231217242D          

 15 17  0  0  0  0            999 V2000
   -1.6506    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -1.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -1.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -0.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
M  END
> <DATABASE_ID>
DB04069

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NN=C2C(CCC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)

> <INCHI_KEY>
QKVREUJWFZJEJK-UHFFFAOYSA-N

> <FORMULA>
C12H11N3

> <MOLECULAR_WEIGHT>
197.2358

> <EXACT_MASS>
197.095297367

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06969063463054143

> <JCHEM_AVERAGE_POLARIZABILITY>
21.465234294769406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5H,6H-benzo[h]cinnolin-3-amine

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.1375275769999997

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.875457219603279

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
61.822700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04069

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine

$$$$