Mrv0541 05031423482D          

 37 41  0  0  1  0            999 V2000
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   -5.9169   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1642   -3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -2.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4087   -0.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -2.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11878

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC(CC[C@@]2(CC(O)=C(CC3=NN4C(=N3)N=C(C)C=C4C)C(=O)O2)C2CCCC2)=CC(CC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1

> <INCHI_KEY>
SLVAPEZTBDBAPI-GDLZYMKVSA-N

> <FORMULA>
C29H37N5O3

> <MOLECULAR_WEIGHT>
503.6358

> <EXACT_MASS>
503.289640075

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0627524031360595

> <JCHEM_AVERAGE_POLARIZABILITY>
56.993016460804405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-4-hydroxy-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.259837182333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.233990978010866

> <JCHEM_PKA_STRONGEST_BASIC>
6.128578527360545

> <JCHEM_POLAR_SURFACE_AREA>
102.50000000000001

> <JCHEM_REFRACTIVITY>
154.90770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11878

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Filibuvir

> <SYNONYMS>
Filibuvir

$$$$