Mrv1652312081619112D          

 33 34  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -7.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -8.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -7.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -8.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -8.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -9.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256  -10.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -9.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930  -10.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762  -11.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913  -12.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708  -12.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352  -11.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852  -11.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202  -10.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846  -10.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859  -13.0404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2268  -13.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473  -13.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419  -13.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775  -14.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925  -15.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -16.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432  -16.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227  -16.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871  -15.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721  -15.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378  -17.3037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010  -13.7078    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  2  21  -1  33   1
M  END
> <DATABASE_ID>
DBSALT000924

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].CN1C(=O)C([O-])=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30);/q;+1/p-1

> <INCHI_KEY>
IFUKBHBISRAZTF-UHFFFAOYSA-M

> <FORMULA>
C20H20FKN6O5

> <MOLECULAR_WEIGHT>
482.514

> <EXACT_MASS>
482.11162742

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.900034282735604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
-0.3882265613333336

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176249899139401

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.017102057452652

> <JCHEM_PKA_STRONGEST_BASIC>
-1.735508007747557

> <JCHEM_POLAR_SURFACE_AREA>
152.85

> <JCHEM_REFRACTIVITY>
123.14200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxopyrimidin-5-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000924

> <NAME>
Raltegravir potassium

> <DRUG_DRUGBANK_ID>
DB06817

> <DRUG_NAME>
Raltegravir

> <CAS_NUMBER>
871038-72-1

> <UNII>
43Y000U234

$$$$