8975
  -OEChem-10051720353D

 32 34  0     1  0  0  0  0  0999 V2000
   -3.6319    2.5290   -0.5870 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.4214   -0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.1615    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    2.3151   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -2.3655   -0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4025   -0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -2.1809    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.2776   -0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    0.3252   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.9832    0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    0.9539    0.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2002    0.3945   -0.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2719    1.1354    0.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4979   -0.0822   -0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0192   -1.2897    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.0348   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.7403    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.0818    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.9046    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    1.3251   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    0.2358    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.1832   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    1.2285    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    0.1370   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -1.6158    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -1.0752    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    2.8077    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    2.3759   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -2.3421    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -2.5437   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -2.9022    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -1.8292    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=C(F)N=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
HBUBKKRHXORPQB-UUOKFMHZSA-N

> <FORMULA>
C10H12FN5O4

> <MOLECULAR_WEIGHT>
285.2318

> <EXACT_MASS>
285.087332102

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.189252581956708e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
25.205132322338983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.4700027740000001

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891147806860378

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453999252809727

> <JCHEM_PKA_STRONGEST_BASIC>
0.7635475353412526

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
64.05919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$