Mrv1652304062014182D          

 24 25  0  0  0  0            999 V2000
   -1.6750   -0.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -0.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  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
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8  4  1  0  0  0  0
 12  7  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064095

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)

> <INCHI_KEY>
PWIQCLSQVQBOQV-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.494973283224034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.2415391355912506

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.160436937350887

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3708478983381642

> <JCHEM_PKA_STRONGEST_BASIC>
7.959254118385158

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.2906

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064095

> <GENERIC_NAME>
Tryptophyl-Glutamate

$$$$