Mrv1572004041616082D          

 33 33  0  0  0  0            999 V2000
    3.0492    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157   -0.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0625    0.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    3.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -1.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    0.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    3.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    2.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    3.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    0.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -3.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -0.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 12 19  1  1  0  0  0
 13 20  1  6  0  0  0
 20 15  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  2  0  0  0  0
 15 23  1  4  0  0  0
 24 16  2  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 27  7  1  0  0  0  0
 27  9  1  0  0  0  0
 28  8  1  0  0  0  0
 28 17  1  0  0  0  0
 12 31  1  1  0  0  0
 13 32  1  1  0  0  0
 17 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001839

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O6S.2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1../s1

> <INCHI_KEY>
KURFSUDYQUKEJZ-SBMYYUOMSA-N

> <FORMULA>
C18H23N3O8S

> <MOLECULAR_WEIGHT>
441.46

> <EXACT_MASS>
441.120585887

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33564362460545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-7-{[(2R)-2-amino-1-hydroxy-2-phenylethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-2.351950653882694

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.726331003001679

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.70149320375046

> <JCHEM_PKA_STRONGEST_BASIC>
8.422674044714421

> <JCHEM_POLAR_SURFACE_AREA>
142.51999999999998

> <JCHEM_REFRACTIVITY>
100.42149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephaloglycin dihydrate dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001839

> <NAME>
Cefaloglycin dihydrate

> <DRUG_DRUGBANK_ID>
DB00689

> <DRUG_NAME>
Cephaloglycin

> <CAS_NUMBER>
22202-75-1

> <UNII>
NE7R11LA95

$$$$