446904
  -OEChem-10051720093D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.1352    1.9692    0.8395 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.7936    0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276   -0.3700    0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -0.7189   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -1.0729    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -1.0368   -0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    0.0910   -0.7741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7486    0.1587   -1.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7320    1.4036   -0.1577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3409    1.4220   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    1.3107    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.7960   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -1.7566    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    0.6782    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.1947   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.1035    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -0.3788   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907   -0.1220   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065    0.0910   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    2.1428   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    2.2101   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237    1.2639    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    2.3050    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.6658    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -1.4141    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.3278   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    1.4754   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.1853   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.0200    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.6535    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    0.8758   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.7883   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.5914    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    1.0929    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926   -0.6718   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03112

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CS[C@@]([H])(CCCCCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1

> <INCHI_KEY>
CUIOUBJXOZHWNJ-NRPADANISA-N

> <FORMULA>
C11H18N2O3S

> <MOLECULAR_WEIGHT>
258.337

> <EXACT_MASS>
258.103813142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9962163902575328

> <JCHEM_AVERAGE_POLARIZABILITY>
26.83332989466756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]hexanoic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.7639923129999997

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.613862411153928

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.57958068287074

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636396313391912

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
64.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$