ITR
  Mrv0541 02231216362D          

 15 16  0  0  0  0            999 V2000
    0.4875   -1.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -2.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02988

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=N)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)

> <INCHI_KEY>
InChIKey=LKYWXXAVLLVJAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.263208779538914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
202.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-imino-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.542900774100265

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
202.2093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.101461463410978

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5023773501571585

> <JCHEM_PKA_STRONGEST_BASIC>
3.482992118169978

> <JCHEM_POLAR_SURFACE_AREA>
76.94

> <JCHEM_REFRACTIVITY>
66.27010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-imino-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Imino-Tryptophan

$$$$