3IB
  Mrv0541 02231216252D          

 15 16  0  0  0  0            999 V2000
   -1.9615    0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02740

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

> <INCHI_KEY>
JTEDVYBZBROSJT-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.2371

> <EXACT_MASS>
203.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9927781256047205

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02662640087978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1H-indol-3-yl)butanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.5988934283333327

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.171275210037287

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861797772063651

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
57.6541

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02740

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Indolebutyric Acid

$$$$