Mrv1718011271714162D          

 42 46  0  0  0  0            999 V2000
   -2.1624    0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.8947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.5802    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.3427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    1.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    1.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    2.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    4.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    2.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    3.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    5.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    5.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    4.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    2.5447    0.0000 O   0  0  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
  6  1  1  0  0  0  0
  4  8  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 37  1  0  0  0  0
 37 39  2  0  0  0  0
 37 38  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01871

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CCOC2CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(OC4OC(C(O)C(O)C4O)C(O)=O)=C3C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C26H27F2N3O11/c1-10-4-5-40-15-9-30-8-13(23(36)29-7-11-2-3-12(27)6-14(11)28)17(32)21(16(30)24(37)31(10)15)41-26-20(35)18(33)19(34)22(42-26)25(38)39/h2-3,6,8,10,15,18-20,22,26,33-35H,4-5,7,9H2,1H3,(H,29,36)(H,38,39)

> <INCHI_KEY>
RSWVIGYRNQZNSD-UHFFFAOYSA-N

> <FORMULA>
C26H27F2N3O11

> <MOLECULAR_WEIGHT>
595.509

> <EXACT_MASS>
595.161365027

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.45121868434953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(13-{[(2,4-difluorophenyl)methyl]carbamoyl}-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.8766079959999992

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.17863866723165

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.096843706491378

> <JCHEM_PKA_STRONGEST_BASIC>
-0.30078769682238293

> <JCHEM_POLAR_SURFACE_AREA>
195.4

> <JCHEM_REFRACTIVITY>
135.046

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(13-{[(2,4-difluorophenyl)methyl]carbamoyl}-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01871

> <NAME>
ether glucuronide dolutegravir (M2)

$$$$