Mrv1652304062013312D          

 23 24  0  0  0  0            999 V2000
    0.7732   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    1.8237    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB111817

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O5/c16-10(6-13(19)20)14(21)18-12(15(22)23)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)

> <INCHI_KEY>
ZARXTZFGQZBYFO-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O5

> <MOLECULAR_WEIGHT>
319.3126

> <EXACT_MASS>
319.116820669

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.611786536935718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.6148858631315988

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.945123354006499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253055898582538

> <JCHEM_PKA_STRONGEST_BASIC>
8.526489824613519

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
79.5356

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111817

> <GENERIC_NAME>
Aspartyl-Tryptophan

$$$$