Mrv1572004221603062D          

 28 29  0  0  1  0            999 V2000
    2.5600    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    6.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    5.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    6.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    4.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    5.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.3511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    3.5646    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  4  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 12 15  1  6  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 11 17  1  1  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  2  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 11 26  1  6  0  0  0
 12 27  1  1  0  0  0
 14 28  1  6  0  0  0
M  CHG  2  19  -1  25   1
M  END
> <DATABASE_ID>
CHEM016383

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=C([O-])COC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1

> <INCHI_KEY>
HCTVWSOKIJULET-LQDWTQKMSA-M

> <FORMULA>
C16H17KN2O5S

> <MOLECULAR_WEIGHT>
388.48

> <EXACT_MASS>
388.04952432

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01823578792789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyethanecarboximidate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.5828458333333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8714428402464915

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.174452870750745

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1390390104890723

> <JCHEM_POLAR_SURFACE_AREA>
102.26

> <JCHEM_REFRACTIVITY>
96.84

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Penicillin VK

> <CAS>
132-98-9

> <SYNONYMS>
potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

$$$$