Mrv1533005141513002D          

 24 26  0  0  0  0            999 V2000
    0.2570   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -2.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -1.8326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5715   -1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.1876    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 18 23  2  0  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_ID>
FDB030930

> <DATABASE_NAME>
foodb

> <SMILES>
[O-]C(=O)C(CC1=CC=CC=C1)NC(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/p-1

> <INCHI_KEY>
BUGQHORRADGONS-UHFFFAOYSA-M

> <FORMULA>
C19H17N2O3

> <MOLECULAR_WEIGHT>
321.357

> <EXACT_MASS>
321.124465995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.33991080059597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.8295634686666657

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.06363737777405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.095968280816976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794394924537306

> <JCHEM_POLAR_SURFACE_AREA>
85.01999999999998

> <JCHEM_REFRACTIVITY>
101.20560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030930

> <GENERIC_NAME>
indole-3-acetyl-phenylalanine

$$$$