65864
  -OEChem-10051722373D

 50 52  0     1  0  0  0  0  0999 V2000
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    3.8136   -3.8266    0.3587 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -2.2626    0.3023 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -3.7127   -1.3218 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    1.1045   -1.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.9142   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.8361    2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    2.5036    2.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    0.5278    2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -1.0150    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -2.1775    1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    1.4696    0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.2838   -0.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538   -0.5271   -0.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    1.5942   -0.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455    0.0859   -0.6254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640    1.3830   -0.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    1.7267   -0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4858    1.0819   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7118    1.1156    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.5071    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    1.5499   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.4560   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    1.6517   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    1.4299    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -1.2248   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    2.2938   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -2.5683   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.3991   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -1.9657   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -3.5384   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610   -2.5261    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    2.8048   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -0.5619   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4096    0.6881   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    2.2108    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    2.2044   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    1.4114   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    2.9318   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.8602   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -2.7918   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -2.5785   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    2.4898    3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4380   -4.2205    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.6175    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -2.1268    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5214   -2.5582    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11935

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UHRBTBZOWWGKMK-DOMZBBRYSA-N/SDF?record_type=3d

> <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

$$$$