TSC
  Mrv0541 02241214142D          

 14 15  0  0  0  0            999 V2000
   -1.4335    1.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7306    0.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08649

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(O)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1

> <INCHI_KEY>
WNWJSYYPDDQIQV-JTQLQIEISA-N

> <FORMULA>
C10H12N2O

> <MOLECULAR_WEIGHT>
176.2151

> <EXACT_MASS>
176.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9882004242255082

> <JCHEM_AVERAGE_POLARIZABILITY>
18.931720587314025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-amino-2-(1H-indol-3-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.8935120423333334

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.182624120708738

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15447978149258

> <JCHEM_PKA_STRONGEST_BASIC>
8.922919618418248

> <JCHEM_POLAR_SURFACE_AREA>
62.04

> <JCHEM_REFRACTIVITY>
51.51320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL

$$$$