Mrv1909 05201914592D          

 36 38  0  0  1  0            999 V2000
    5.0352    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -0.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -1.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5135   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189   -1.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -2.6531    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.7296   -2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -3.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0173   -2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -2.0409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9778   -1.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -1.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8778   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.9429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0973   -2.0409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8819   -1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370   -2.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232   -3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631   -4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   -5.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558   -4.2940    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  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  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  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 16  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 14  1  0  0  0  0
 28 29  1  6  0  0  0
 10 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15206

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16-,18-,20-,22-,36-/m1/s1

> <INCHI_KEY>
SFPFZQKYPOWCSI-KHFYHRBSSA-N

> <FORMULA>
C22H29ClN3O9P

> <MOLECULAR_WEIGHT>
545.91

> <EXACT_MASS>
545.1329942

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.7069898817847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.7471042273333326

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387850499745111

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7031045552861

> <JCHEM_PKA_STRONGEST_BASIC>
-3.74681349014972

> <JCHEM_POLAR_SURFACE_AREA>
152.72999999999996

> <JCHEM_REFRACTIVITY>
126.3347

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-01 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>
DB15206

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Uprifosbuvir

> <SYNONYMS>
Uprifosbuvir

$$$$