Mrv1909 08172021582D          

 26 27  0  0  0  0            999 V2000
   -2.2354   -0.7714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    0.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -0.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -0.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6891   -0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6891    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -1.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6644    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    2.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10  7  1  1  0  0  0
  7 15  1  0  0  0  0
 16  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002983

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1

> <INCHI_KEY>
VHNPSPMQGXQSET-CYJZLJNKSA-N

> <FORMULA>
C16H21N3O5S

> <MOLECULAR_WEIGHT>
367.42

> <EXACT_MASS>
367.120191962

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.20211356864527474

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18662935658734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-2.445294773707818

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.994637340285971

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.272170344842043

> <JCHEM_PKA_STRONGEST_BASIC>
7.595393537729456

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
91.99560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002983

> <NAME>
Cefradine monohydrate

> <DRUG_DRUGBANK_ID>
DB01333

> <DRUG_NAME>
Cefradine

> <CAS_NUMBER>
75975-70-1

> <UNII>
FUC0D71IZN

$$$$