Mrv1909 02112010552D          

 21 22  0  0  0  0            999 V2000
    2.6127   -1.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1837   -0.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    0.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19  5  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07951

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C[C@H](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>
VAFNMNRKDDAKRM-NSHDSACASA-N

> <FORMULA>
C14H14N2O5

> <MOLECULAR_WEIGHT>
290.2714

> <EXACT_MASS>
290.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9680468398584976

> <JCHEM_AVERAGE_POLARIZABILITY>
27.67722623317539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.520219862071058

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7408154299337086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7989382387057296

> <JCHEM_POLAR_SURFACE_AREA>
119.49000000000001

> <JCHEM_REFRACTIVITY>
71.78490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(indole-3-acetyl)-L-aspartic acid

> <SYNONYMS>
IAASP; N-(indol-3-ylacetyl)-L-aspartic acid; N-(indol-3-ylacetyl)aspartic acid; N-(indole-3-acetyl)aspartic acid

$$$$