Mrv1718011081810562D          

 36 41  0  0  0  0            999 V2000
   -0.3436    0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    1.5996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    0.7746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.3622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7997   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    2.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5141    1.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.7747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1800   -0.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -1.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    0.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -2.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -1.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -2.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5498   -1.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 14  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 18 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 13  1  0  0  0  0
 13 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 18 24  1  1  0  0  0
 20 25  2  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 12 28  1  1  0  0  0
 16 29  1  1  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 34 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12817

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@H](C)O[C@H](C)CN1C1=C(CC22C(=O)NC(=O)NC2=O)C=C2C(ON=C2N2[C@@H](C)COC2=O)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1

> <INCHI_KEY>
ZSWMIFNWDQEXDT-ZESJGQACSA-N

> <FORMULA>
C22H22FN5O7

> <MOLECULAR_WEIGHT>
487.444

> <EXACT_MASS>
487.150326231

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.2743920813808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5',15'-dioxa-2',14'-diazaspiro[1,5-diazinane-3,8'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(10'),11',13',16'-tetraene-2,4,6-trione

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5132969660000004

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.982364890337639

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.314126292440653

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8841589090139905

> <JCHEM_POLAR_SURFACE_AREA>
143.30999999999997

> <JCHEM_REFRACTIVITY>
115.62249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5',15'-dioxa-2',14'-diazaspiro[1,5-diazinane-3,8'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(10'),11',13',16'-tetraene-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12817

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zoliflodacin

> <SYNONYMS>
Zoliflodacin

$$$$