17753929
  -OEChem-10051719503D

 25 24  0     1  0  0  0  0  0999 V2000
   -0.2335    0.3388   -0.7554 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.2973    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.9185   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.4966    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -1.5987   -0.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -0.4427   -0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0083   -0.8178   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    0.4719   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -0.1256    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.3125    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    0.6876   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.6812    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.1457   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -1.8113   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.8488    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.5048    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.4770   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -1.1576   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -0.1679    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305    1.7153    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084    0.7207   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3073    0.2412    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.3676   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -2.3683   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    2.6239    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02160

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CSC(=O)CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
QARMATOLSBVIJD-YFKPBYRVSA-N

> <FORMULA>
C7H13NO3S

> <MOLECULAR_WEIGHT>
191.248

> <EXACT_MASS>
191.061613977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04927263792870484

> <JCHEM_AVERAGE_POLARIZABILITY>
19.327689973561647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(butanoylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.8029896206933227

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1252045220935165

> <JCHEM_PKA_STRONGEST_BASIC>
8.284721920857942

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
46.9193

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$