2S3
  Mrv0541 02241213072D          

 17 18  0  0  0  0            999 V2000
    1.2942   -1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -0.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2942    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    1.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06981

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC)(C(O)=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
QRCBLBWFQJDFJQ-JTQLQIEISA-N

> <FORMULA>
C13H15NO2

> <MOLECULAR_WEIGHT>
217.2637

> <EXACT_MASS>
217.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9940812785422651

> <JCHEM_AVERAGE_POLARIZABILITY>
23.508924986737412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.141879706666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.14589757109843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.774806059933599

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
62.228600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06981

> <DRUG_GROUPS>
experimental

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

$$$$