Mrv1652310201623022D          

 32 34  0  0  1  0            999 V2000
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   -0.1105   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4941    4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    3.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1599   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5888   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  3 25  1  6  0  0  0
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 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11935

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@]1(NC(=O)CSC(F)F)[C@H]2OCC(CSC3=NN=NN3CCO)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1

> <INCHI_KEY>
UHRBTBZOWWGKMK-DOMZBBRYSA-N

> <FORMULA>
C15H18F2N6O7S2

> <MOLECULAR_WEIGHT>
496.46

> <EXACT_MASS>
496.064645618

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36771664557111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.11065078133333328

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.471186891061802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.283114653760321

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5446488350170804

> <JCHEM_POLAR_SURFACE_AREA>
169.0

> <JCHEM_REFRACTIVITY>
119.65989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flomoxef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11935

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Flomoxef

> <SYNONYMS>
Flomoxef

> <SALTS>
Flomoxef Sodium

$$$$