Mrv1652301121721412D          

 33 36  0  0  1  0            999 V2000
   -6.3681   -0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6817   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -0.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090    0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226    1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    0.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -1.2341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -1.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.1390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -0.3327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4898   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.3859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2613    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7706    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    1.7827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941   -0.7793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -2.0574    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  1  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
  4 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  CHG  2  19  -1  33   1
M  END
> <DATABASE_ID>
DBSALT002077

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N3O5.Na/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);/q;+1/p-1/t10-,11+,16+;/m0./s1

> <INCHI_KEY>
WJNFBIVCQMPPJC-FQYDJHLKSA-M

> <FORMULA>
C21H17F3N3NaO5

> <MOLECULAR_WEIGHT>
471.368

> <EXACT_MASS>
471.10179943

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.76716419665468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (1S,11R,13R)-3,6-dioxo-7-{[(2,4,6-trifluorophenyl)methyl]carbamoyl}-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-dien-5-olate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.355710744333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.903734273895406

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.810868251334492

> <JCHEM_PKA_STRONGEST_BASIC>
-0.298801294088893

> <JCHEM_POLAR_SURFACE_AREA>
102.00999999999999

> <JCHEM_REFRACTIVITY>
115.99459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1S,11R,13R)-3,6-dioxo-7-{[(2,4,6-trifluorophenyl)methyl]carbamoyl}-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-dien-5-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002077

> <NAME>
Bictegravir sodium

> <DRUG_DRUGBANK_ID>
DB11799

> <DRUG_NAME>
Bictegravir

> <CAS_NUMBER>
1807988-02-8

> <UNII>
4L5MP1Y7W7

$$$$