Mrv1718009101812432D          

 29 31  0  0  0  0            999 V2000
   -0.3194    0.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -1.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -0.2711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2198   -0.2711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4018   -1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -1.3457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0040   -0.0145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    0.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0040   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -1.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -2.5848    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1201    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -2.5752    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1153    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.5566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
  8 13  1  6  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 16 13  1  0  0  0  0
 12 17  1  6  0  0  0
 18 13  2  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
  4 29  1  6  0  0  0
 12 10  1  0  0  0  0
  2  4  1  0  0  0  0
 11  8  1  0  0  0  0
 28 27  2  0  0  0  0
M  CHG  2  16  -1  23   1
M  END
> <DATABASE_ID>
DBSALT000966

> <DATABASE_NAME>
drugbank

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

> <FORMULA>
C19H22KN3O4S

> <MOLECULAR_WEIGHT>
427.56

> <EXACT_MASS>
427.09680886

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.239842983545806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium (2S,5R,6R)-6-[(4R)-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>
0.05567547727968129

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.993524451961395

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.331577957153467

> <JCHEM_PKA_STRONGEST_BASIC>
4.788848044454025

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
110.73650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hetacillin potassium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000966

> <NAME>
Hetacillin potassium

> <DRUG_DRUGBANK_ID>
DB00739

> <DRUG_NAME>
Hetacillin

> <CAS_NUMBER>
5321-32-4

> <UNII>
95PFX5932Y

$$$$