439693
  -OEChem-11171919083D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.2932    0.2837   -0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543   -2.4994   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    2.1752   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    1.3014   -0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.2544   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    2.0341    0.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -1.4133   -0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.4284   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -0.5377   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8907   -1.1501    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -1.3077    0.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5755   -0.0936   -0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1308    1.0977    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -0.1582   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    0.9504    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    1.5817    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.0262    0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0792   -0.2531    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -1.8632   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.3034   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -0.4602    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -2.0894    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -1.3881    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -0.3258   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    1.4286    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    0.8549    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    2.1683    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    1.8552    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -2.3875   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.0787   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -0.0633    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.5027    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.9216    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -2.8021   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.1509   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1

> <INCHI_KEY>
FPVKHBSQESCIEP-JQCXWYLXSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.341143539176535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.0163910279999997

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.947628022011793

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.062051268906172

> <JCHEM_PKA_STRONGEST_BASIC>
8.32598891305454

> <JCHEM_POLAR_SURFACE_AREA>
112.13

> <JCHEM_REFRACTIVITY>
64.9814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentostatin

> <JCHEM_VEBER_RULE>
0

$$$$