676157
  -OEChem-10051720553D

 26 27  0     1  0  0  0  0  0999 V2000
   -2.6256   -1.4414    0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907    1.9105   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    0.2489    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -2.0130   -0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.7537   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -0.3403   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.1069   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.7084    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -0.1592    0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5333   -2.0506   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    1.5056   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -0.1927    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    2.0355    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    1.1976    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    0.6543    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.5922   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -1.0822   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    0.3209    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.9972   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -2.8251    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    2.1734   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.8442    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    3.1135    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.6306    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -1.8862    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    2.4485   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$