4369380
  -OEChem-10051721243D

 32 32  0     1  0  0  0  0  0999 V2000
    1.2080    4.0899   -0.6066 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    0.7596   -1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.2989    0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -2.9769   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.2177    0.7323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    1.7157    0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1738    1.7086   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    3.1209    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.4276   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.8555   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.6019   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    0.3030    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -0.6435    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -1.7859   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416   -0.8811    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -1.9256    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -2.0847    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    1.2478    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    2.5343    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.9170   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    3.0337    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    3.7002    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -0.5051   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    1.1094    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.3452    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.5783    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.2972   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -2.5984   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -0.9902    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    4.1933   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -2.8474    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -3.2426    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08626

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CS)(CC1=CC=CC=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
LJJKNPQAGWVLDQ-SNVBAGLBSA-N

> <FORMULA>
C12H15NO3S

> <MOLECULAR_WEIGHT>
253.317

> <EXACT_MASS>
253.077264041

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997710836126881

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92885508957187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-benzyl-3-sulfanylpropanamido]acetic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.463864048333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.090626719633372

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.017451249075989

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0943681882024494

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
67.1479

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$