Mrv1909 05201914332D          

 37 39  0  0  1  0            999 V2000
    3.3650    6.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    5.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    5.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    5.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    4.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0481    4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    3.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.7084    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.2842    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    0.6976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2984    1.3107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.5720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8490   -1.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -3.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -1.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -0.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -0.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9659   -0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1984    0.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642    2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    2.1985    0.0000 C   0  0  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  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 17  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 29 14  1  0  0  0  0
 29 30  1  1  0  0  0
 10 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14906

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(O)[C@@H]1O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FN3O10P/c1-13(2)34-17(28)14(3)25-37(32,36-15-8-6-5-7-9-15)33-12-22(23)18(29)21(4,31)19(35-22)26-11-10-16(27)24-20(26)30/h5-11,13-14,18-19,29,31H,12H2,1-4H3,(H,25,32)(H,24,27,30)/t14-,18-,19+,21+,22+,37-/m0/s1

> <INCHI_KEY>
NIJYGVDQZBBONK-SEUXLIJBSA-N

> <FORMULA>
C22H29FN3O10P

> <MOLECULAR_WEIGHT>
545.457

> <EXACT_MASS>
545.157459307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.102482577391896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl (2S)-2-{[(S)-{[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9631591786666656

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.36856337275324

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695874885262189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.881464214288363

> <JCHEM_POLAR_SURFACE_AREA>
172.95999999999995

> <JCHEM_REFRACTIVITY>
123.37010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14906

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Adafosbuvir

> <SYNONYMS>
Adafosbuvir

$$$$