Mrv1909 03312021342D          

 44 45  0  0  0  0            999 V2000
    3.5847    2.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    2.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    2.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8702    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    3.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    0.3023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2991   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5615   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    0.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -2.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -0.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -1.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -2.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377   -3.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5615   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 12 13  1  0  0  0  0
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 39 44  1  0  0  0  0
 33 36  1  0  0  0  0
 11 33  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15651

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)CN1C=NC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1

> <INCHI_KEY>
ACBSZTQIFTYFGH-IAPPQJPRSA-N

> <FORMULA>
C33H58N6O5

> <MOLECULAR_WEIGHT>
618.864

> <EXACT_MASS>
618.446868992

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7493178005190589

> <JCHEM_AVERAGE_POLARIZABILITY>
74.49138319229777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{[(2S)-2-amino-3-methylbutanoyl]oxy}-2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methyl]butyl octadecanoate

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
6.717926609666668

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.170809485127787

> <JCHEM_PKA_STRONGEST_BASIC>
7.477105225351869

> <JCHEM_POLAR_SURFACE_AREA>
163.92000000000002

> <JCHEM_REFRACTIVITY>
173.81940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valomaciclovir stearate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15651

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Valomaciclovir stearate

> <SYNONYMS>
Valomaciclovir stearate

$$$$