150
  Mrv0541 02231214282D          

 15 16  0  0  1  0            999 V2000
    5.9868    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000203

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
QIVBCDIJIAJPQS-VIFPVBQESA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.04741401319241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.0854569138833579

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1565885064574

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5439286383469866

> <JCHEM_PKA_STRONGEST_BASIC>
9.396082567807317

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
56.20280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tryptophan

> <JCHEM_VEBER_RULE>
0

$$$$
