Mrv1652304062014202D          

 29 32  0  0  0  0            999 V2000
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   -7.9346   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4602   -0.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3275   -2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064106

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
NQIHMZLGCZNZBN-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O3

> <MOLECULAR_WEIGHT>
390.4351

> <EXACT_MASS>
390.16919059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29753532317159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.13134490500215365

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.696532436695254

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8340649775283806

> <JCHEM_PKA_STRONGEST_BASIC>
7.959216410734242

> <JCHEM_POLAR_SURFACE_AREA>
124.0

> <JCHEM_REFRACTIVITY>
109.20570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tryptophyl-L-tryptophan

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064106

> <GENERIC_NAME>
Tryptophyl-Tryptophan

$$$$