Mrv1909 02052022582D          

 26 27  0  0  0  0            999 V2000
    1.0961    0.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9211   -0.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7057   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7057    0.8542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.4367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    1.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    1.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -2.2493    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  1  0  0  0
 21  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  6  0  0  0
  4 24  1  0  0  0  0
  4  6  1  6  0  0  0
 24  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 20  1  0  0  0  0
 20 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  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
 21 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   7  -1  26   1
M  END
> <DATABASE_ID>
DBSALT000299

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=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>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999772605366915

> <JCHEM_AVERAGE_POLARIZABILITY>
33.893827341348484

> <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-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.7632417063333333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.741506321839815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.390268054489988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.869023346985543

> <JCHEM_POLAR_SURFACE_AREA>
98.77000000000001

> <JCHEM_REFRACTIVITY>
96.60510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000299

> <NAME>
Phenoxymethylpenicillin potassium

> <DRUG_DRUGBANK_ID>
DB00417

> <DRUG_NAME>
Phenoxymethylpenicillin

> <CAS_NUMBER>
132-98-9

> <UNII>
146T0TU1JB

$$$$