446620
  -OEChem-02112005553D

 35 36  0     1  0  0  0  0  0999 V2000
    0.7051   -1.4934    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.9370    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    2.3992    2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163   -0.1493   -2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -1.5725   -0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.2762   -0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787   -1.4477    0.9121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -1.3977   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193   -0.2373   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.7686   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.4222    0.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6602   -0.2930    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.1220    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -1.1850    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    0.7691   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370    0.8587   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.6962    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    1.8556   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    1.6813    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    1.7736   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.4501   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -2.8576   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -1.4357   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.2348    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -3.0559    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.0235   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -1.7526    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    1.2824    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.4512   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    0.9392   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    0.6334    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    2.7034   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    2.5593   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.7518    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212   -0.9343   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 13 25  1  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07951

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VAFNMNRKDDAKRM-NSHDSACASA-N/SDF?record_type=3d

> <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

$$$$