Mrv1909 06302101482D          

 31 34  0  0  0  0            999 V2000
    2.8452   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1440    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0423   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -0.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.3344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390   -1.3344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  2  0  0  0  0
  6 16  1  0  0  0  0
  5 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
  9 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08930

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1

> <INCHI_KEY>
RHWKPHLQXYSBKR-BMIGLBTASA-N

> <FORMULA>
C20H19F2N3O5

> <MOLECULAR_WEIGHT>
419.3788

> <EXACT_MASS>
419.129277143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3520457545947576

> <JCHEM_AVERAGE_POLARIZABILITY>
40.000231065841334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.1042522260000007

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.440544382385296

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.097333973505116

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5056467645498384

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
102.7653

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08930

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dolutegravir

> <SYNONYMS>
Dolutegravir

> <PRODUCTS>
Dolutegravir; Dovato; Juluca; Tivicay; Tivicay PD; Triumeq; Triumeq PD

> <SALTS>
Dolutegravir sodium

$$$$