33672
  -OEChem-10061700233D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.2282   -0.3853    2.0018 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.2045   -2.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    2.2061   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.1529   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -1.5847   -1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    0.7766    0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    1.0949   -1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -0.5359   -0.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -1.3613    0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.4681    0.5424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5728    0.7556    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    0.7586   -0.1309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1916   -1.7531   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7704   -0.7378   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    2.1478    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    0.1943    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    0.9718   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.3099   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.8955    0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5273   -2.0231    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.4302   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -2.9825    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -2.0586   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -4.0181    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.0945   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -4.0741    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.9850    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    3.1514    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342    1.9641   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    4.3585    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    3.1712   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    4.3684   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -2.3041    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    1.5131   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -2.7729   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    2.1294    3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.5618    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141    2.8511    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -0.7883    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411    0.0918    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449    0.8601    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.1220    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.7154    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747    2.3654   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.9479    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -1.3172   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -4.7814    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -3.1404   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -4.8811    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1436    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    1.0324   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    5.2906    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    3.1789   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    5.3082   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
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  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  2  0  0  0  0
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  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 42  1  0  0  0  0
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 13 35  1  0  0  0  0
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 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1

> <INCHI_KEY>
NZDASSHFKWDBBU-KVMCETHSSA-N

> <FORMULA>
C23H22N2O6S

> <MOLECULAR_WEIGHT>
454.5

> <EXACT_MASS>
454.11985761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.340411760189454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-phenyl-2-(phenyl carboxy)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.6192093350000003

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.801498124324233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2879058494739604

> <JCHEM_PKA_STRONGEST_BASIC>
-6.290357580232331

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
115.36620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-phenyl-2-(phenyl carboxy)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$