Mrv0541 09011310392D          

 26 27  0  0  0  0            999 V2000
    6.2431   -0.8927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    3.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809   -0.3008    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094    0.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346    0.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1165   -1.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3192    0.2896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1261    0.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01175

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN(CCOCP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)

> <INCHI_KEY>
MELHEUHXJKQZNC-UHFFFAOYSA-N

> <FORMULA>
C8H14N5O10P3

> <MOLECULAR_WEIGHT>
433.1455

> <EXACT_MASS>
432.995351229

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.425308292851024

> <JCHEM_AVERAGE_POLARIZABILITY>
31.972353868960614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-4.351931251770587

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3174187633636316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0170981226745959

> <JCHEM_PKA_STRONGEST_BASIC>
4.74240489559335

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994

> <JCHEM_REFRACTIVITY>
84.86199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01175

> <NAME>
Adefovir Diphosphate

$$$$