Mrv1652310201623492D          

 35 36  0  0  1  0            999 V2000
    1.8640   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -2.6495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2210   -2.9044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2210   -3.7294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4364   -3.9844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9514   -3.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -4.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -6.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -5.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -4.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -4.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -3.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -3.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -4.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0632   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -5.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -2.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485   -1.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719   -1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -1.2284    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8021   -0.5610    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  1  0  0  0
 21 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
 24 26  1  0  0  0  0
  9 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  2  0  0  0  0
M  CHG  2  34   1  35  -1
M  END
> <DATABASE_ID>
DB12283

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)OC[C@]1(O[C@H]([C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)N1C=CC(N)=NC1=O)N=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1

> <INCHI_KEY>
VKXWOLCNTHXCLF-DXEZIKHYSA-N

> <FORMULA>
C21H30N6O8

> <MOLECULAR_WEIGHT>
494.505

> <EXACT_MASS>
494.21251195

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.043955878127214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.8870857119999997

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.217017671409696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23091823431889325

> <JCHEM_POLAR_SURFACE_AREA>
176.25

> <JCHEM_REFRACTIVITY>
117.3633

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12283

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Balapiravir

> <SYNONYMS>
Balapiravir

> <SALTS>
Balapiravir Hydrochloride

$$$$