44591199
  -OEChem-08132016043D

 47 49  0     1  0  0  0  0  0999 V2000
    2.7201   -1.4449    1.2513 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.3358    1.3759    0.6774 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.9747    2.2363   -1.7946 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.5287    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -3.7616   -1.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    0.1114    1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -2.1740    2.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -1.9949    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    2.4809    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.3578   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    0.8929   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    2.6825    1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    1.7591   -2.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    3.7265   -1.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    2.1234   -2.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -1.1553   -0.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    0.5823    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -0.1619   -0.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    2.4745    1.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    2.3485    1.7211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -2.1973   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3849   -1.6583   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -2.5040   -1.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6531   -2.6835    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8432   -2.7529    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.0306    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -3.3226    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.2283   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    0.6278    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    1.9268    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    1.8313    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -3.0112   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.6032   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -1.7596   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -2.0030   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -3.5873    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -3.7344    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -3.3875    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -4.2891   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -2.0786   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.1397    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -2.3595    3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    3.2525    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    1.8458    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    1.5337   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    2.0849   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    4.4672   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  7 42  1  0  0  0  0
  9 30  2  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  1  0  0  0  0
 17 26  1  0  0  0  0
 17 31  1  0  0  0  0
 17 41  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  2  0  0  0  0
 20 31  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001749

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZTWBIZVVFNIRSF-HAFWLYHUSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2=C)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N5O12P3/c1-4-5(16-3-13-7-9(16)14-11(12)15-10(7)18)2-6(17)8(4)26-30(22,23)28-31(24,25)27-29(19,20)21/h3,5-6,8,17H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6-,8-/m0/s1

> <INCHI_KEY>
ZTWBIZVVFNIRSF-HAFWLYHUSA-N

> <FORMULA>
C11H16N5O12P3

> <MOLECULAR_WEIGHT>
503.193

> <EXACT_MASS>
503.000831969

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4324903078292843

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65253037834797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(1S,3S,5S)-3-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-3.270484319015318

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.509819593243534

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0951042033600984

> <JCHEM_PKA_STRONGEST_BASIC>
0.4764169851806173

> <JCHEM_POLAR_SURFACE_AREA>
265.34999999999997

> <JCHEM_REFRACTIVITY>
98.95889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$