IAG
  Mrv0541 02241213452D          

 17 18  0  0  0  0            999 V2000
   -3.7692    0.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -0.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    1.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.9225    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07952

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
YDXXLJMIHMIOIF-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989165556267972

> <JCHEM_AVERAGE_POLARIZABILITY>
23.060614335215234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]acetic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.6044728586666668

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.584117398639078

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035278644955276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983500388189404

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
61.2556

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07952

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID

$$$$