IAV
  Mrv0541 02241213452D          

 21 22  0  0  0  0            999 V2000
   -0.8514    0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -1.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -1.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0889   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -2.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07953

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

> <INCHI_KEY>
AZEGJHGXTSUPPG-AWEZNQCLSA-N

> <FORMULA>
C15H18N2O3

> <MOLECULAR_WEIGHT>
274.315

> <EXACT_MASS>
274.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9985762511826585

> <JCHEM_AVERAGE_POLARIZABILITY>
29.046500288950032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.060732322333333

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.219621049250396

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154070822062172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2285846122616264

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
74.7451

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07953

> <DRUG_GROUPS>
experimental

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

$$$$