Mrv1909 11092216492D          

 30 32  0  0  0  0            999 V2000
   -0.7739   -0.2039    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5138    0.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -2.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    1.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -0.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -0.6207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0339   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -1.7349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3388    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  4  2  0  0  0  0
  1 11  1  6  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  1  0  0  0
 21 23  1  0  0  0  0
 21 27  1  1  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03569

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CN1C=NC2=C(N)N=CN=C12)OC[P@@](=O)(N[C@@H](C)C(O)=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N6O5P/c1-12(8-24-10-22-15-16(19)20-9-21-17(15)24)28-11-30(27,23-13(2)18(25)26)29-14-6-4-3-5-7-14/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,23,27)(H,25,26)(H2,19,20,21)/t12-,13+,30+/m1/s1

> <INCHI_KEY>
NWHKAJWJKCADJB-SKNKREGJSA-N

> <FORMULA>
C18H23N6O5P

> <MOLECULAR_WEIGHT>
434.393

> <EXACT_MASS>
434.146754863

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.008418595351409

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92531439599569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.4555887801449792

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.673685181161124

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.095210432888803

> <JCHEM_PKA_STRONGEST_BASIC>
3.487841309277357

> <JCHEM_POLAR_SURFACE_AREA>
154.48000000000002

> <JCHEM_REFRACTIVITY>
108.80550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(S)-{[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(phenoxy)phosphoryl]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03569

> <NAME>
Tenofovir alanine

$$$$