68185467
  -OEChem-09122312223D

 52 55  0     0  0  0  0  0  0999 V2000
   -1.1579    1.9892   -2.7647 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    1.1623    0.6186 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955    1.5067    1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    2.0743   -0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    0.6767    0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.2005    0.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -1.3481   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -3.5250    0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -4.9051   -0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -4.0032   -0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    2.0734   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    1.3883   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    3.0431    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    2.8411   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.9797    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.1179   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -0.6185    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -2.5156    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -0.5399    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -2.5862   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -3.8391   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.4628    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    1.3487    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    1.5719    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -4.6851   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    1.8959   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    1.7939   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    2.0147   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976    1.8256    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.6961   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.1639   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    3.8157    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370    3.5482    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    2.5277    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    3.3097   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    3.6324   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    2.1724   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    0.2228   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334    1.4103    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.4706    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -0.0737    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.5830   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.9169   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    0.0351    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.4588    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    1.0944    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -5.5605    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879    2.2717   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -3.2092   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -4.9238   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2057    0.9890    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    2.7188    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
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  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  2  0  0  0  0
  8 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  2  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18106

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)CNCCN1C(SC2=CC3=C(OCO3)C=C2I)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23IN6O2S/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24)

> <INCHI_KEY>
UYODNJZBUUEXPC-UHFFFAOYSA-N

> <FORMULA>
C19H23IN6O2S

> <MOLECULAR_WEIGHT>
526.4

> <EXACT_MASS>
526.06479

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9890663145536687

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11334893912315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-6-amine

> <JCHEM_LOGP>
4.3757413613333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.43355265084735

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.564847253338545

> <JCHEM_PKA_STRONGEST_BASIC>
10.232708502738186

> <JCHEM_POLAR_SURFACE_AREA>
100.11

> <JCHEM_REFRACTIVITY>
123.6495

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$