M2C
  Mrv0541 02231215482D          

 16 16  0  0  0  0            999 V2000
    0.0518    0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0682   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.0171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -1.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01882

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCSC)C(O)(O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1

> <INCHI_KEY>
JPZQHIBHGCCNKS-QMMMGPOBSA-N

> <FORMULA>
C10H16N2O2S

> <MOLECULAR_WEIGHT>
228.311

> <EXACT_MASS>
228.093248456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9602138934167843

> <JCHEM_AVERAGE_POLARIZABILITY>
23.867743445313295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)-1-(pyridin-2-yl)butane-1,1-diol

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.19875768737622174

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.076780440769992

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.237104940260403

> <JCHEM_PKA_STRONGEST_BASIC>
8.389613093801824

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
60.93980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01882

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol

$$$$