879
  Mrv1909 11061917562D          

 28 30  0  0  1  0            999 V2000
    2.6665   -1.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4115   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -3.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -4.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -5.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -4.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -4.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118   -3.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  2  0  0  0  0
  9  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 20  1  0  0  0  0
 18 22  1  0  0  0  0
 22 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02870

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](COC2OC(C(O)O)C(O)C(O)C2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20FN3O9S/c15-4-1-18(14(24)17-11(4)16)5-3-28-6(26-5)2-25-13-9(21)7(19)8(20)10(27-13)12(22)23/h1,5-10,12-13,19-23H,2-3H2,(H2,16,17,24)/t5-,6+,7?,8?,9?,10?,13?/m0/s1

> <INCHI_KEY>
CDCYFEXJOCFURZ-XSXWBARCSA-N

> <FORMULA>
C14H20FN3O9S

> <MOLECULAR_WEIGHT>
425.38

> <EXACT_MASS>
425.090428573

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63242648742704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,5S)-2-({[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-1,3-oxathiolan-5-yl]-5-fluoro-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.030724265333334

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231150490790188

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.278754008244723

> <JCHEM_PKA_STRONGEST_BASIC>
1.584085185609854

> <JCHEM_POLAR_SURFACE_AREA>
187.53

> <JCHEM_REFRACTIVITY>
88.8106

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02870

> <NAME>
Emtricitabine O-glucuronide (M-II)

$$$$