134664
  -OEChem-10051722483D

 19 20  0     0  0  0  0  0  0999 V2000
   -0.9530   -1.4142   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -1.2653    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.7288   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -0.6718   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.3831    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -1.3806   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.5660   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.6630    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.7205    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.2080   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.0965    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4679    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -2.4655   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    2.5708   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.1839    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -1.2870    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -2.3685   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    1.9101   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.0459    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1N=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H

> <INCHI_KEY>
SVUOLADPCWQTTE-UHFFFAOYSA-N

> <FORMULA>
C9H8N2

> <MOLECULAR_WEIGHT>
144.177

> <EXACT_MASS>
144.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.194398989596225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,2-benzodiazepine

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.1190887829999996

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.545953746826277

> <JCHEM_PKA_STRONGEST_BASIC>
16.867441280241884

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
47.8142

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-1,2-benzodiazepine

> <JCHEM_VEBER_RULE>
1

$$$$