11610599
  -OEChem-10051722593D

 47 50  0     1  0  0  0  0  0999 V2000
    2.7412   -0.3444    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -3.0514   -1.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -2.9594    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    1.7814    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    2.8863   -1.2298 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9500    4.0109    0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -0.5998    0.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.5319   -0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    1.0347   -0.3276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -2.4400    0.4728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -1.7206    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    3.0064   -0.0224 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8243   -1.2680    0.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5200   -1.7818   -0.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9674   -1.8103   -0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0618   -0.5614    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3009    0.2605   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    1.3713   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137    0.3253    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    2.4849   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    1.8141    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    0.6794   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.1640    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.1350   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -0.4501   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.7224   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -2.6233    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -2.0711    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -1.0863   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -1.8469   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -0.6990    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -0.7028   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    1.7212   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0248    1.0150   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8887   -0.1781    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028   -0.1434    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4074    3.2279   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583    3.0092   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    2.2238    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246    1.9889    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518    0.5103   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.8779   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    1.4773   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4093   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -2.9555   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -2.9219    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -3.6301    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 23  2  0  0  0  0
 10 27  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 44  1  0  0  0  0
 27 47  1  0  0  0  0
M  CHG  2   5  -1  12   1
M  END
> <DATABASE_ID>
DB13122

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)N1C=NC2=C(NC3CCCC3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
AQLVRTWKJDTWQQ-SDBHATRESA-N

> <FORMULA>
C15H20N6O6

> <MOLECULAR_WEIGHT>
380.361

> <EXACT_MASS>
380.144432388

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74506188090572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl nitrate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.26395671766666695

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97038622116434

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454171258278205

> <JCHEM_PKA_STRONGEST_BASIC>
3.70860558909707

> <JCHEM_POLAR_SURFACE_AREA>
157.69000000000003

> <JCHEM_REFRACTIVITY>
90.792

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl nitrate

> <JCHEM_VEBER_RULE>
0

$$$$