3IL
  Mrv0541 02241213102D          

 16 17  0  0  0  0            999 V2000
   -0.2404   -1.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    1.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8544    0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07060

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
XGILAAMKEQUXLS-JTQLQIEISA-N

> <FORMULA>
C11H11NO3

> <MOLECULAR_WEIGHT>
205.2099

> <EXACT_MASS>
205.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998617230654602

> <JCHEM_AVERAGE_POLARIZABILITY>
20.696394845517236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.2832588426666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.152490662605059

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.14137302327962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.853304896057376

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
54.545300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(INDOL-3-YL) LACTATE

$$$$