Mrv1909 08132020042D          

 31 33  0  0  0  0            999 V2000
    0.3327    2.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    1.9873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    3.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    4.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7062    1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0815    0.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5644    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.0313    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -1.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -1.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -2.3358    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -1.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -3.6445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -4.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -3.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -3.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  4  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 12  1  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 13 30  2  0  0  0  0
 15 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001749

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2=C)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N5O12P3/c1-4-5(16-3-13-7-9(16)14-11(12)15-10(7)18)2-6(17)8(4)26-30(22,23)28-31(24,25)27-29(19,20)21/h3,5-6,8,17H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6-,8-/m0/s1

> <INCHI_KEY>
ZTWBIZVVFNIRSF-HAFWLYHUSA-N

> <FORMULA>
C11H16N5O12P3

> <MOLECULAR_WEIGHT>
503.193

> <EXACT_MASS>
503.000831969

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4324903078292843

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65253037834797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(1S,3S,5S)-3-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-3.270484319015318

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.509819593243534

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0951042033600984

> <JCHEM_PKA_STRONGEST_BASIC>
0.4764169851806173

> <JCHEM_POLAR_SURFACE_AREA>
265.34999999999997

> <JCHEM_REFRACTIVITY>
98.95889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001749

> <NAME>
Entecavir triphosphate

> <DRUG_DRUGBANK_ID>
DB00442

> <DRUG_NAME>
Entecavir

$$$$