Mrv1572004011619012D          

 28 29  0  0  0  0            999 V2000
    3.3524    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -0.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -1.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0201   -1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -0.7610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.1776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6158   -0.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    3.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    2.3768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    0.2313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.2313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2595   -0.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001804

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@](N)(C(=O)N[C@]1([H])C(=O)N2C(C(O)=O)=C(Cl)CS[C@]12[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1

> <INCHI_KEY>
WKJGTOYAEQDNIA-IOOZKYRYSA-N

> <FORMULA>
C15H16ClN3O5S

> <MOLECULAR_WEIGHT>
385.82

> <EXACT_MASS>
385.0499195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.540212477182315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-2.3053688079488253

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.652454879260844

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0266188036626076

> <JCHEM_PKA_STRONGEST_BASIC>
7.2284927501207346

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
89.56180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefaclor hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001804

> <NAME>
Cefaclor monohydrate

> <DRUG_DRUGBANK_ID>
DB00833

> <DRUG_NAME>
Cefaclor

> <CAS_NUMBER>
70356-03-5

> <UNII>
69K7K19H4L

$$$$