Mrv0541 10091315242D          

 32 34  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -6.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06817

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)

> <INCHI_KEY>
CZFFBEXEKNGXKS-UHFFFAOYSA-N

> <FORMULA>
C20H21FN6O5

> <MOLECULAR_WEIGHT>
444.4163

> <EXACT_MASS>
444.155746017

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.49016463756627593

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44975800832982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-0.3882265613333336

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.176249899140311

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.017102152051036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.097734993484515

> <JCHEM_POLAR_SURFACE_AREA>
150.02

> <JCHEM_REFRACTIVITY>
112.59169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06817

> <SECONDARY_ACCESSION_NUMBERS>
DB05355

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Raltegravir

> <SYNONYMS>
Raltegravir

> <PRODUCTS>
Dutrebis; Isentress; Isentress Hd; Raltegravir Potassium

> <SALTS>
Raltegravir potassium

$$$$