72194
  -OEChem-10051719483D

 30 32  0     1  0  0  0  0  0999 V2000
    3.9176   -2.6483   -0.5158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -0.2663   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389    0.7393   -1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.0825   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    2.0478    0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -1.3565   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -0.0808   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    2.2847    0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -0.8916   -0.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8160   -1.4646    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -0.7337    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   -0.5247    0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6200    0.6263   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.1719   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.4286    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.0593    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    1.0800    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -1.2101   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.6832   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.3576    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -2.5349    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -1.2926    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    0.2265    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -1.4461   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.5779    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.4604    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.9053    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    0.8800   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.2732    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    3.1524    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  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 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02103

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CO)CC[C@@]([H])(O1)N1C=NC2=C1N=C(Cl)N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

> <INCHI_KEY>
FNLILOONPKMGST-NTSWFWBYSA-N

> <FORMULA>
C10H12ClN5O2

> <MOLECULAR_WEIGHT>
269.688

> <EXACT_MASS>
269.06795236

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.59589688117239e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86749640782175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)oxolan-2-yl]methanol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.42687730166666604

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.08703835532027

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.672592375556198

> <JCHEM_PKA_STRONGEST_BASIC>
2.2198030246846345

> <JCHEM_POLAR_SURFACE_AREA>
99.08

> <JCHEM_REFRACTIVITY>
66.38959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$