3712
  -OEChem-10051722543D

 20 21  0     0  0  0  0  0  0999 V2000
    3.0613   -1.1194   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.9757   -0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.2419    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.1756    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.9065   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    1.5440    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -1.4905    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.6936    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    0.8685   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.5438    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -0.3812   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    2.2503    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    2.9396   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -2.4066    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.1560    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5802    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.7729   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.5040    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -0.4456   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -1.6790   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12881

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$