Mrv1909 01232122112D          

 31 33  0  0  0  0            999 V2000
   -1.1568    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    0.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    0.7303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2947   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756   -0.3446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5584    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    0.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    1.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    0.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.4987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -0.4994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -1.3365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5801   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    1.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.9689    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
 14 15  2  0  0  0  0
  5  1  1  0  0  0  0
 14 16  1  0  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7 10  1  0  0  0  0
 18 19  2  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
  1  2  2  0  0  0  0
 21 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 21 25  1  0  0  0  0
  3 26  2  0  0  0  0
 10 11  1  0  0  0  0
  4 27  1  0  0  0  0
 11 12  1  0  0  0  0
  7 28  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 29  1  1  0  0  0
  9 30  1  1  0  0  0
  2 14  1  0  0  0  0
M  CHG  2  27  -1  31   1
M  END
> <DATABASE_ID>
DBSALT002064

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F2N3O5.Na/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21;/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27);/q;+1/p-1/t9-,14+;/m0./s1

> <INCHI_KEY>
AEZBWGMXBKPGFP-KIUAEZIZSA-M

> <FORMULA>
C19H16F2N3NaO5

> <MOLECULAR_WEIGHT>
427.34

> <EXACT_MASS>
427.09557123

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009091651575079119

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4530984122556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (3R,6S)-12-{[(2,4-difluorophenyl)methyl]carbamoyl}-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-dien-10-olate

> <JCHEM_LOGP>
1.0442924870000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.372902003858753

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041146857169709

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7048375191210204

> <JCHEM_POLAR_SURFACE_AREA>
102.00999999999999

> <JCHEM_REFRACTIVITY>
108.4502

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002064

> <NAME>
Cabotegravir sodium

> <DRUG_DRUGBANK_ID>
DB11751

> <DRUG_NAME>
Cabotegravir

> <CAS_NUMBER>
1051375-13-3

> <UNII>
3L12PT535M

$$$$