Mrv1572003311602362D          

 28 29  0  0  0  0            999 V2000
    1.8951    2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.6255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5022    1.3380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9627    2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.3380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9627    3.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -0.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    0.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    2.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -3.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -0.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    2.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    3.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    3.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    0.9255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  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 11  1  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  8  1  0  0  0  0
 17 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001051

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C\C=C\C1=C(N2[C@H](SC1)[C@H](N=C(O)[C@H](N)C1=CC=C(O)C=C1)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1./s1

> <INCHI_KEY>
ALYUMNAHLSSTOU-CIRGZYLNSA-N

> <FORMULA>
C18H21N3O6S

> <MOLECULAR_WEIGHT>
407.44

> <EXACT_MASS>
407.115106582

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5601925381844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{[(2R)-2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-8-oxo-3-[(1E)-prop-1-en-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-1.2600724523521596

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8861002978023578

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6388402891688707

> <JCHEM_PKA_STRONGEST_BASIC>
8.377869571136111

> <JCHEM_POLAR_SURFACE_AREA>
136.45

> <JCHEM_REFRACTIVITY>
101.79479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefzil hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001051

> <NAME>
Cefprozil monohydrate

> <DRUG_DRUGBANK_ID>
DB01150

> <DRUG_NAME>
Cefprozil

> <CAS_NUMBER>
121123-17-9

> <UNII>
3ADV90MJVU

$$$$