448477
  -OEChem-12201913283D

 45 47  0     1  0  0  0  0  0999 V2000
    2.5695    1.5154   -0.4529 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.5159    0.3290   -0.0913 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.2778    1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -4.0132   -0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -4.2248    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.2678    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.7832   -1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.7226    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    2.4791   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    1.5887    0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -0.7887    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -0.1157   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.1073    0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    1.0817    0.5985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -0.4028   -0.4532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    2.9259    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    3.2506    0.9015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -2.8598   -0.6136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4080   -3.1795   -0.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5064   -2.0248    0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8364   -1.8846    0.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4959   -0.8998   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    0.2459    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -1.4561   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    0.6656   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    0.8595   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    2.0800   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    2.4400    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -2.2754   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -3.5023   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -2.6398    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -2.0641    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.6143   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -1.3484   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -4.5483   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -4.3719    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -2.4873   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    0.7745    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    0.0289   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    1.6550   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    2.2079   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    2.8656    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    4.2605    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    1.5573    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.2597    1.5140 H   0  0  0  0  0  0  0  0  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
  1 26  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
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  1  0  0  0  0
  7 41  1  0  0  0  0
  9 27  2  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 28  1  0  0  0  0
 14 38  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  2  0  0  0  0
 17 28  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03486

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
OCJWYBKRHNXUME-KQYNXXCUSA-N

> <FORMULA>
C11H17N5O10P2

> <MOLECULAR_WEIGHT>
441.2277

> <EXACT_MASS>
441.045064813

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.10513682131926

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43810959636423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-4.737253173821198

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.887029731206106

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0759636711366898

> <JCHEM_PKA_STRONGEST_BASIC>
0.3335404388742352

> <JCHEM_POLAR_SURFACE_AREA>
239.04999999999995

> <JCHEM_REFRACTIVITY>
88.72059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$