40467053
  -OEChem-10051719313D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.5768    0.9285    0.8572 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.5293   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739    0.9187    1.6923 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2121    0.5061   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -0.9805    0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -1.5306   -0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -0.8893    0.2774 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1925   -0.7652    1.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8169    1.2675   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.1769   -0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4162   -1.9084    0.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5884   -1.9615   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    2.6991   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.1601   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    0.5736    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.2441    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -0.6066    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.7746   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728    0.8958    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.6033   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.6732    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.7873   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.9569    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858   -0.0911   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -2.8210    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    2.8960   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.9178    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    3.4339   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    0.1704   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    1.3522   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    1.8963   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -1.4721   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.3135    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509   -1.0522    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.0850    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.5669   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.9400   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    1.0715    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    1.2958    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.6156   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.7619   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    1.2482   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    2.6904    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.9648   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    2.6831   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB01163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1

> <INCHI_KEY>
BWWVAEOLVKTZFQ-NTZNESFSSA-N

> <FORMULA>
C15H23N3O3S

> <MOLECULAR_WEIGHT>
325.426

> <EXACT_MASS>
325.146012307

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10788786936299496

> <JCHEM_AVERAGE_POLARIZABILITY>
34.15878501166859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-{[(azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.5483665752800043

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.778436422807125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302457911641027

> <JCHEM_PKA_STRONGEST_BASIC>
7.915651222614097

> <JCHEM_POLAR_SURFACE_AREA>
73.21

> <JCHEM_REFRACTIVITY>
84.3069

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$