Mrv1652303102016512D          

 22 23  0  0  0  0            999 V2000
   15.6343   -9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -11.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6343  -11.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198  -11.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3067  -11.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423  -12.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627  -12.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4997  -11.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448  -10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7968  -10.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378  -10.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858  -11.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788  -10.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267  -11.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198  -11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648  -10.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677  -12.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407  -11.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886  -12.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9477  -12.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096050

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)

> <INCHI_KEY>
DVJIJAYHBZALOJ-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O4

> <MOLECULAR_WEIGHT>
303.3132

> <EXACT_MASS>
303.121906047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.545939150760205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.01314378233333318

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.09993574969782

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9395828014295233

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5388820403724357

> <JCHEM_POLAR_SURFACE_AREA>
125.28000000000002

> <JCHEM_REFRACTIVITY>
78.36209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096050

> <GENERIC_NAME>
Indoleacetyl glutamine

$$$$