10250769
  -OEChem-08281818193D

 50 52  0     1  0  0  0  0  0999 V2000
    0.5743    0.4865    0.8229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -3.1021   -1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -0.2005   -1.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -1.2928    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.5772    1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9273    0.2338   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    2.2993   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730   -1.5229    0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -1.9279   -0.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.2536    1.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1976    0.8773    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.4069   -0.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9324   -2.3348    0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3273   -2.4905   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    2.0752   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    1.2216    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -0.6966   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.5779    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.1946   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -0.4038   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    0.2140   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    1.2648   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    0.4682    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    2.5695   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    1.7732    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    1.5849    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    2.8237   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232    2.0902    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.4739    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -0.3974   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -3.2339    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    2.9735   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    1.8813   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    2.3099   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    2.0751    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    1.5022    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.3827    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -1.8931   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -1.3296   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -1.9062   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -0.0177   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   -1.4776   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    1.0793   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674   -0.3414    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    3.3876   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    1.9713    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    3.8397   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5882    1.8721    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    3.1737    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    1.6285    2.1173 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
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
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  8 10  1  0  0  0  0
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  8 14  1  0  0  0  0
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  9 38  1  0  0  0  0
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 13 31  1  0  0  0  0
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 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])NC(=O)CC1=CC=CC=C1)C(=O)OCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1

> <INCHI_KEY>
NLOOMWLTUVBWAW-HLLBOEOZSA-N

> <FORMULA>
C19H22N2O6S

> <MOLECULAR_WEIGHT>
406.45

> <EXACT_MASS>
406.11985761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.558234374669595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl acetate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.0876963496666658

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.350907710189773

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.850215004042367

> <JCHEM_PKA_STRONGEST_BASIC>
-2.764186319401595

> <JCHEM_POLAR_SURFACE_AREA>
102.01000000000002

> <JCHEM_REFRACTIVITY>
99.55020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penamecillin

> <JCHEM_VEBER_RULE>
0

$$$$