40424802
  -OEChem-10051719553D

 21 20  0     1  0  0  0  0  0999 V2000
   -0.8836   -0.4873   -0.6830 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.8081   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    0.3652   -0.7536 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.5575    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    1.9027    0.1312 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3486    0.5306    0.6875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0271   -0.1120    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.1343    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -0.3039   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -0.0115    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.7094    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -1.0516    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.5480    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    2.4198    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    2.4600    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.8610   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -1.7177   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -1.8137    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    0.6133    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795   -0.4373    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    1.4969   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB02413

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
MWFRVMDVLYIXJF-BYPYZUCNSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.211

> <EXACT_MASS>
165.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007181872610764154

> <JCHEM_AVERAGE_POLARIZABILITY>
16.721626604682697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-hydroxyethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-3.354975376677349

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.545946415076665

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2558058311420273

> <JCHEM_PKA_STRONGEST_BASIC>
9.139540673511863

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
39.37010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$