20279
  -OEChem-10051719103D

 31 33  0     1  0  0  0  0  0999 V2000
    1.6330    3.3744    0.3086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.0059   -0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.3596    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    2.7706   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.3461   -0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -2.3091   -0.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    0.9811    0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    1.2132    0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -0.6652    0.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -1.2216   -0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4150   -0.4529    0.7289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1460   -1.2088    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    0.5656   -0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5562    1.8965    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -0.3318   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -2.5141   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -0.9496   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -0.1247    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    1.6761    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.0458   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -0.0124    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -0.6546    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -2.2222    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    0.7289   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    1.7821    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    2.3530    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -3.4780   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -1.6527   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    3.6114   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -1.6632    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -0.0448    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  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
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
PTOAARAWEBMLNO-KVQBGUIXSA-N

> <FORMULA>
C10H12ClN5O3

> <MOLECULAR_WEIGHT>
285.687

> <EXACT_MASS>
285.062866982

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5802985256893793e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.848585834468757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2817754633333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784914754944117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886716048866097

> <JCHEM_PKA_STRONGEST_BASIC>
2.218954823550772

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
67.18350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$