MIB
  Mrv0541 02241213552D          

 15 16  0  0  0  0            999 V2000
   -2.3368   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08186

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(\C=C\C(C)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+

> <INCHI_KEY>
HCYQBFAGILCNRB-BQYQJAHWSA-N

> <FORMULA>
C13H13NO

> <MOLECULAR_WEIGHT>
199.2484

> <EXACT_MASS>
199.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.155859121208877e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
22.85825751566968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.788149841333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.666379622372318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.071571613546091

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
62.594200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE

$$$$