Mrv0541 02231218122D          

 33 35  0  0  1  0            999 V2000
    5.2490    2.4098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.1438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998    2.8840    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.2157    2.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139    2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    3.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    4.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    3.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    5.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    6.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    5.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    6.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    7.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455    1.8204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6595    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799    4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    7.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    3.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3 20  1  1  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 27  1  0  0  0  0
 11 30  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  2  0  0  0  0
 13 27  2  0  0  0  0
 13 32  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05478

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.NC1=C2N=CN(CCOC[P@@]3(=O)OCC[C@H](O3)C3=CC(Cl)=CC=C3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28+;/m0./s1

> <INCHI_KEY>
JXQUAHHUSMJUFV-HZPZRMRQSA-N

> <FORMULA>
C18H23ClN5O7PS

> <MOLECULAR_WEIGHT>
519.896

> <EXACT_MASS>
519.074433024

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005317705243635069

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11261087102198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2lambda5-dioxaphosphinan-2-one; methanesulfonic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.8109390649999992

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.54856431081014

> <JCHEM_PKA_STRONGEST_BASIC>
3.7504313509761973

> <JCHEM_POLAR_SURFACE_AREA>
114.38

> <JCHEM_REFRACTIVITY>
104.0648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05478

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pradefovir mesylate

> <SYNONYMS>
Pradefovir mesilate; Pradefovir mesylate

$$$$