Mrv1909 04072002152D          

 23 24  0  0  0  0            999 V2000
    0.7545   -1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.6701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5789    0.1043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0699    0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.1541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5296   -0.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0391   -1.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    1.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  1  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
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
  3 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 15 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15661

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1

> <INCHI_KEY>
HTNPEHXGEKVIHG-QCNRFFRDSA-N

> <FORMULA>
C13H19N3O7

> <MOLECULAR_WEIGHT>
329.309

> <EXACT_MASS>
329.122299964

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06054191970248367

> <JCHEM_AVERAGE_POLARIZABILITY>
31.663466818047333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-4-(hydroxyimino)-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-0.35924815333333315

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.79904578359759

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21286961258109

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664262648592976

> <JCHEM_POLAR_SURFACE_AREA>
140.92000000000002

> <JCHEM_REFRACTIVITY>
74.74019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15661

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Molnupiravir

> <SYNONYMS>
Molnupiravir

> <PRODUCTS>
Lagevrio

$$$$