1720
  -OEChem-10051720563D

 24 26  0     0  0  0  0  0  0999 V2000
    1.9618   -2.8562   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    1.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -0.6339   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.1735   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.1100    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.4898    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -1.2579    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    1.1135    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -0.5021    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -2.2354    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.8524    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.6705   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    0.7327   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    2.4674   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -1.8538    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -3.2942    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    2.2037    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    3.2483   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -2.6230    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.9065   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    3.8831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    0.7796    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.9204    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SSMIFVHARFVINF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=CC=C2C(=O)NC(=O)C3=CC=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)

> <INCHI_KEY>
SSMIFVHARFVINF-UHFFFAOYSA-N

> <FORMULA>
C12H8N2O2

> <MOLECULAR_WEIGHT>
212.2041

> <EXACT_MASS>
212.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009597366673012484

> <JCHEM_AVERAGE_POLARIZABILITY>
20.78104051539059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.853973841

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.011707641630796

> <JCHEM_PKA_STRONGEST_BASIC>
2.6358560757274363

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
60.46540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$