Mrv0541 02231220292D          

 11 12  0  0  0  0            999 V2000
   11.8227   -9.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -9.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5852   -9.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -8.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8227   -8.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2352   -9.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0421   -8.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1284   -8.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3747   -7.7033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6552   -9.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4399   -9.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12881

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

> <INCHI_KEY>
IVYPNXXAYMYVSP-UHFFFAOYSA-N

> <FORMULA>
C9H9NO

> <MOLECULAR_WEIGHT>
147.1739

> <EXACT_MASS>
147.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.278782676986367e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
15.870666832234898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1H-indol-3-yl)methanol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.3046580416666664

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.34307132623539

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.095988794293698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7165363605434028

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
43.9604

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12881

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Indole-3-carbinol

$$$$