IAD
  Mrv0541 02241213452D          

 22 23  0  0  0  0            999 V2000
   -4.0710    0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -0.0289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9276   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 22  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  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
M  END
> <DATABASE_ID>
DB07951

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=VAFNMNRKDDAKRM-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.566306081854343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
290.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[2-(1H-indol-3-yl)acetamido]butanedioic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.531425191

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
290.2714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.52021986277329

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7408154764353134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6883227075491307

> <JCHEM_POLAR_SURFACE_AREA>
119.48999999999998

> <JCHEM_REFRACTIVITY>
71.78490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[2-(1H-indol-3-yl)acetamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID

$$$$