457390
  -OEChem-09122312473D

 32 34  0     1  0  0  0  0  0999 V2000
    4.4295   -2.2141   -0.3377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.2032    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    2.4947   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214   -2.1196    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.2775    0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -2.0977   -0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    1.4060    0.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.4136    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    2.7153    0.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    0.5423    0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3235    1.2243   -0.7133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8773    1.0154   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    0.1173    0.3051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1316   -1.1492   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    0.1500    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -1.6362   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -0.9919   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -0.8282   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    1.4384    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    1.3876    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    1.2142   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    0.2355   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    1.9167   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    0.4450    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -1.5673   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -0.9539   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -2.2364   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    2.4741    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -2.9165    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -3.1488   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    3.5216    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    2.8059    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 30  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  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  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  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18117

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=S)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
SCVJRXQHFJXZFZ-KVQBGUIXSA-N

> <FORMULA>
C10H13N5O3S

> <MOLECULAR_WEIGHT>
283.31

> <EXACT_MASS>
283.073910473

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9500499404263242

> <JCHEM_AVERAGE_POLARIZABILITY>
27.663269874605138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purine-6-thione

> <JCHEM_LOGP>
-0.9157105486666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.887229129135804

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.993708351837725

> <JCHEM_PKA_STRONGEST_BASIC>
1.2448936635668193

> <JCHEM_POLAR_SURFACE_AREA>
117.92

> <JCHEM_REFRACTIVITY>
71.1013

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6-thione

> <JCHEM_VEBER_RULE>
0

$$$$