10235
  -OEChem-10051722003D

 28 30  0     1  0  0  0  0  0999 V2000
   -2.2854   -2.0866    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.5140   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.1880    1.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.1482   -0.6112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1718    1.2110   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8572    0.1294   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.5789   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -0.9239    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    1.4165    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.8347   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.7857   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.9190    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.4393    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.1659    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -1.9468   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1496   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -0.0173   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.4187   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.0917   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -2.3174    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.8354    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -0.7405    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    1.7789    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    2.1913    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    0.3488    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    2.8387   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.2409    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.1100    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09028

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CNC[C@@]([H])(C1)C1=CC=CC(=O)N1C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1

> <INCHI_KEY>
ANJTVLIZGCUXLD-DTWKUNHWSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.2417

> <EXACT_MASS>
190.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985004696074081

> <JCHEM_AVERAGE_POLARIZABILITY>
20.34657794447394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-0.27985360699999995

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.823392598653696

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
56.9283

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$