Mrv1572004221606212D          

 33 35  0  0  1  0            999 V2000
    1.2713   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    4.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6769    1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2448    2.1935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    0.8040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    3.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    4.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    4.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    5.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    1.7877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 15 11  1  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  8  2  0  0  0  0
 15 18  1  1  0  0  0
 19 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
  8 25  1  4  0  0  0
 26 10  2  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 29  1  1  0  0  0  0
 15 29  1  6  0  0  0
 30  4  1  0  0  0  0
 30 12  1  0  0  0  0
 31  6  1  0  0  0  0
 31 13  1  0  0  0  0
 32  5  1  0  0  0  0
 32 14  1  0  0  0  0
 12 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020065

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12OCC(CSC3=NN=NN3CCO)=C(N1C(=O)[C@]2(OC)N=C(O)CSC(F)F)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+/m0/s1

> <INCHI_KEY>
UHRBTBZOWWGKMK-SWLSCSKDSA-N

> <FORMULA>
C15H18F2N6O7S2

> <MOLECULAR_WEIGHT>
496.46

> <EXACT_MASS>
496.064645618

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45694616349671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7S)-7-({2-[(difluoromethyl)sulfanyl]-1-hydroxyethylidene}amino)-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>
-0.45

> <JCHEM_LOGP>
0.7089533456666666

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.992823591571103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.165358774522774

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5453831295005438

> <JCHEM_POLAR_SURFACE_AREA>
172.48999999999998

> <JCHEM_REFRACTIVITY>
120.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7S)-7-({2-[(difluoromethyl)sulfanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flomoxef

> <CAS>
99665-00-6

$$$$