Mrv1652304062014202D          

 24 25  0  0  0  0            999 V2000
    3.5812    0.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.2055    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064109

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4/c17-11(16(23)24)5-6-14(21)20-15(22)12(18)7-9-8-19-13-4-2-1-3-10(9)13/h1-4,8,11-12,19H,5-7,17-18H2,(H,23,24)(H,20,21,22)

> <INCHI_KEY>
FNGTUNXVLUYBPN-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O4

> <MOLECULAR_WEIGHT>
332.3544

> <EXACT_MASS>
332.148455148

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06494416078731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-[2-amino-3-(1H-indol-3-yl)propanamido]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-2.635761367037638

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.621897093313363

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9691943870451345

> <JCHEM_PKA_STRONGEST_BASIC>
9.409674702973675

> <JCHEM_POLAR_SURFACE_AREA>
151.29999999999998

> <JCHEM_REFRACTIVITY>
86.2349

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[2-amino-3-(1H-indol-3-yl)propanamido]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064109

> <GENERIC_NAME>
Tryptophyl-Gamma-glutamate

$$$$