16735504
  -OEChem-09062317323D

 41 44  0     1  0  0  0  0  0999 V2000
   -1.3214    3.8903    0.1237 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -0.8459   -2.2633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -0.1564   -1.8574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -1.2855    1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759   -1.2878    0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -0.9923   -0.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.7362   -0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    1.3985   -0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    0.1763    0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.8904    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -1.0243   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6332   -0.3851    0.7997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0490   -0.0779    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8942    0.6699   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    0.1165   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -2.0800   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -0.3662   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.5759    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.1032    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    2.2153    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    0.3761    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    0.1314   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -0.0550    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218   -0.5444   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -0.7311    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -0.9757    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -2.0827   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    0.5374    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    0.5069    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    0.6254   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    1.7145   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -3.0932   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -0.8723    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575   -1.0442   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.8201    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.6887    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.8247   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860    0.4665   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.1278    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743   -1.0672    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013   -1.5036    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1CS[C@H]([C@@H]1O)N1C=NC2=C(NCC3=CC=CC(Cl)=C3)N=C(Cl)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12+,15-/m1/s1

> <INCHI_KEY>
JQUBXCDDRXAMLF-IXPVHAAZSA-N

> <FORMULA>
C16H15Cl2N5O2S

> <MOLECULAR_WEIGHT>
412.29

> <EXACT_MASS>
411.0323513

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5405970840008116

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61958715452241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S)-2-(2-chloro-6-{[(3-chlorophenyl)methyl]amino}-9H-purin-9-yl)thiolane-3,4-diol

> <JCHEM_LOGP>
2.5294490769999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.658563728789133

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.020115330889972

> <JCHEM_PKA_STRONGEST_BASIC>
0.15183858305629339

> <JCHEM_POLAR_SURFACE_AREA>
96.09

> <JCHEM_REFRACTIVITY>
103.96590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-2-(2-chloro-6-{[(3-chlorophenyl)methyl]amino}purin-9-yl)thiolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$