9549213
  -OEChem-10051722503D

 49 52  0     0  0  0  0  0  0999 V2000
    1.0011    2.1221    2.7015 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.4097   -0.7082 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    1.1258   -1.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    1.5950    0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -0.8946   -0.6557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    1.3561    0.4854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.1150    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -3.1853   -0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -4.6227    0.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -3.7994    0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    0.2277   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -0.2961   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    0.8430   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    1.9550   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -2.2108   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.3154   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.3268    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    3.1066   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325    2.4328    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -3.5903    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.4918   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    1.2641   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    1.3187   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.5865    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    1.7655    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -4.3599    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    1.8146    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    1.3012   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.9746    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -0.5927    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    0.4972   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.0619   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    0.0881   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    1.6391   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435    1.2032   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    0.5996    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297    3.6914   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    3.7944   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    2.7599   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7906    1.6030    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4700    2.8637    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0213    3.1988    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    1.0507   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -5.2092   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.0234    2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    0.3823   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104    2.1249   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -4.7270    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -3.0308    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  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 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  2  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12638

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCCCN1C(SC2=C(I)C=C3OCOC3=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

> <INCHI_KEY>
SUPVGFZUWFMATN-UHFFFAOYSA-N

> <FORMULA>
C18H21IN6O2S

> <MOLECULAR_WEIGHT>
512.368

> <EXACT_MASS>
512.049138056

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0027410395929124

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94704651537644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.586780053666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361050327547563

> <JCHEM_PKA_STRONGEST_BASIC>
10.545009203806314

> <JCHEM_POLAR_SURFACE_AREA>
100.11000000000001

> <JCHEM_REFRACTIVITY>
119.53999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$