72231
  -OEChem-10051720433D

 33 35  0     1  0  0  0  0  0999 V2000
    1.3153   -2.5308   -0.3473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -0.1258    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    2.2939   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    2.5823    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -2.0567    0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -2.3400   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -1.8152   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.3765    0.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    1.2315    0.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    0.4282    0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190    2.6922    0.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.5557    0.3889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6797    1.1231   -0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1177    1.3908   -0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4257    0.2097    0.4045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9139   -1.0200   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.0075    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -1.7374   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.0378   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.8612   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    1.4016    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.3410    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    0.3894   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.5003   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    0.4680    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -1.3698   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585   -0.7921   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    2.0574   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    2.4639    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    2.0088    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -2.8222    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    3.4307    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    2.9453    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04860

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1

> <INCHI_KEY>
TZYVRXZQAWPIAB-FCLHUMLKSA-N

> <FORMULA>
C10H12N4O6S

> <MOLECULAR_WEIGHT>
316.29

> <EXACT_MASS>
316.047754826

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012453029015212992

> <JCHEM_AVERAGE_POLARIZABILITY>
28.32708125136948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,3H,4H,7H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.5647296686666663

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.706851821487739

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.814010750136982

> <JCHEM_PKA_STRONGEST_BASIC>
3.153668781390372

> <JCHEM_POLAR_SURFACE_AREA>
157.71

> <JCHEM_REFRACTIVITY>
78.69760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$