2S2
  Mrv0541 02241213072D          

 18 19  0  0  0  0            999 V2000
   -0.1868   -1.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6382    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    2.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    0.0626    0.0000 H   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  2  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  1  0  0  0
  4  5  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06980

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(C(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1

> <INCHI_KEY>
RCBHCHBXRBYJGU-NSHDSACASA-N

> <FORMULA>
C14H17NO2

> <MOLECULAR_WEIGHT>
231.2903

> <EXACT_MASS>
231.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9934873933352335

> <JCHEM_AVERAGE_POLARIZABILITY>
25.684308108261778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(1H-indol-3-yl)hexanoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.586448371666667

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.145895639295713

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.816592536708963

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
66.82960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06980

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(1H-indol-3-yl)hexanoic acid

$$$$