5289354
  -OEChem-10051719403D

 15 14  0     1  0  0  0  0  0999 V2000
    1.7639    0.2883   -0.6887 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -1.4429   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    0.6077   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    0.3090    0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -0.3942    0.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7940   -0.2463    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.8784    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.7278    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -1.2111    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.4759    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    1.6891    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.2027   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -1.1829   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    1.4338   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.1975    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)CSO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1

> <INCHI_KEY>
DLQCXFUWHQZWJQ-GSVOUGTGSA-N

> <FORMULA>
C3H8O3S

> <MOLECULAR_WEIGHT>
124.159

> <EXACT_MASS>
124.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6117823987500195e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
11.89309764209306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hydroxysulfanyl)propane-1,2-diol

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.1234360286666667

> <ALOGPS_LOGS>
0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.620297639291444

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627119671845685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9494059777951644

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
28.4756

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$