Mrv1652310211600202D          

 50 51  0  0  1  0            999 V2000
    2.0185  -15.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679  -15.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917  -15.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411  -14.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650  -14.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144  -13.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382  -13.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876  -13.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115  -13.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609  -12.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847  -12.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341  -11.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580  -11.9677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074  -11.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9312  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806  -10.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045  -10.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6539   -9.9786    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3457  -10.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -9.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1032   -9.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271   -9.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3765   -8.6381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0809   -7.8679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7221   -7.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4139   -7.7981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2004   -8.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1842   -7.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3133   -6.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0835   -6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7246   -6.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4948   -6.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5955   -7.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8253   -8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6962   -8.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2126   -5.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2840   -7.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0706   -6.8574    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8571   -6.0605    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   11.3057  -12.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296  -12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041  -12.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279  -12.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7024  -13.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263  -13.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008  -14.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7246  -14.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0991  -15.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9230  -15.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2975  -15.9459    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 36  1  0  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 38 39  2  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  CHG  2  38   1  39  -1
M  END
> <DATABASE_ID>
DB12423

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCSCC(COP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])N1C=C(C)C(=O)NC1=O)OCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H64N5O8PS/c1-4-6-8-10-12-14-15-17-19-21-23-50-28-30(45-22-20-18-16-13-11-9-7-5-2)26-46-49(43,44)47-27-32-31(38-39-36)24-33(48-32)40-25-29(3)34(41)37-35(40)42/h25,30-33H,4-24,26-28H2,1-3H3,(H,43,44)(H,37,41,42)/t30?,31-,32+,33+/m0/s1

> <INCHI_KEY>
IBHARWXWOCPXCR-WELGVCPWSA-N

> <FORMULA>
C35H64N5O8PS

> <MOLECULAR_WEIGHT>
745.96

> <EXACT_MASS>
745.421322213

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.20372705698777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}[2-(decyloxy)-3-(dodecylsulfanyl)propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
9.528827603666672

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.960424913640399

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8918708601566605

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8763618152074284

> <JCHEM_POLAR_SURFACE_AREA>
153.06

> <JCHEM_REFRACTIVITY>
197.10969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(2-(decyloxy)-3-(dodecylsulfanyl)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12423

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fozivudine Tidoxil

> <SYNONYMS>
Fozivudine Tidoxil

$$$$