91665
  -OEChem-10051720013D

 24 26  0     0  0  0  0  0  0999 V2000
   -3.2974    0.3615   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    0.6540   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    0.0971    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    2.1134   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    2.4355    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    1.0750    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.2579   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -2.1848   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.5780    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.0997    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.6992    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.6446   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -0.6707    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    2.5951    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    2.4158   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    2.9133    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    3.0792   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -2.3801   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -3.1422    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -1.6528    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -2.1529   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    1.4373    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -2.6954   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.9881    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02756

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CCC2=CC=CC3=C2N1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2

> <INCHI_KEY>
XRJLAOUDSILTFT-UHFFFAOYSA-N

> <FORMULA>
C11H11NO

> <MOLECULAR_WEIGHT>
173.2111

> <EXACT_MASS>
173.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.187898361140198e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
18.78977771088971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-11-one

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.4205734269999997

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.496495533529215

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
50.61140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$