Mrv1902 02211923002D          

 25 26  0  0  0  0            999 V2000
    1.5639   -0.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    0.5412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -0.7936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4104   -1.7497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6034   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -2.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0244    0.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5639    1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    2.1912    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 23 10  1  0  0  0  0
 10 21  1  0  0  0  0
 21  1  1  0  0  0  0
  1  6  1  0  0  0  0
 23  1  1  0  0  0  0
  2 23  1  0  0  0  0
  2  4  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  6  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  6  0  0  0
M  CHG  2   7  -1  25   1
M  END
> <DATABASE_ID>
DBSALT002390

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/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>
IYNDLOXRXUOGIU-LQDWTQKMSA-M

> <FORMULA>
C16H17KN2O4S

> <MOLECULAR_WEIGHT>
372.48

> <EXACT_MASS>
372.0546097

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43537696442991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.0806779529999997

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.119397282151532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529281016771107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.764219397085278

> <JCHEM_POLAR_SURFACE_AREA>
89.53999999999999

> <JCHEM_REFRACTIVITY>
95.3649

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium 3-methoxy-2-(phosphonooxy)-6-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002390

> <NAME>
Benzylpenicillin potassium

> <DRUG_DRUGBANK_ID>
DB01053

> <DRUG_NAME>
Benzylpenicillin

> <CAS_NUMBER>
113-98-4

> <UNII>
VL775ZTH4C

$$$$