Mrv1572004221604582D          

 32 34  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
   -0.3063    3.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    3.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    2.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    3.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    2.9467    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
   -1.5459    2.2116    0.0000 C   0  0  0  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
   -0.6020    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    3.5300    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
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    1.4765    0.0000 O   0  0  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
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  5  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
    3.3308   -0.4503    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4053    2.2792    0.0000 H   0  0  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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  6  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 12 22  1  1  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  2  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
 29 11  1  0  0  0  0
 12 30  1  6  0  0  0
 13 31  1  1  0  0  0
 16 32  1  6  0  0  0
M  CHG  2  26  -1  28   1
M  END
> <DATABASE_ID>
CHEM018582

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N1C(=O)C([H])(NC1(C)C)C1=CC=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1

> <INCHI_KEY>
QRSPJBLLJXVPDD-CFXUUZMDSA-M

> <FORMULA>
C19H22KN3O4S

> <MOLECULAR_WEIGHT>
427.56

> <EXACT_MASS>
427.09680886

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53454811770176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-0.5019746347971844

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.993524452102957

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.356374473736685

> <JCHEM_PKA_STRONGEST_BASIC>
5.45405152769548

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
110.73649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hetacillin potassium

> <CAS>
5321-32-4

$$$$