60737
  -OEChem-03202316473D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.2927   -0.5248    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.9266   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    1.4351    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -2.7127   -0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    2.9468    0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.0683    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.6658    0.5774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    1.1207    0.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.8141    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -2.6173    0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.0786    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.7886    0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3310    1.5306   -0.4711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7070    0.9034   -0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4138   -0.5508   -0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4057   -0.5207    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.3879   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    1.7530    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -0.2356    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.7897    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -1.3217    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -2.8248    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    2.1151   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    1.6819   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    1.2849    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.3391   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.0537   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428   -1.0295    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -1.0105   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -1.4103   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    3.2535   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    1.2249    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -2.0038    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    2.7342    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    1.2038    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -3.2255   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    2.7521   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -4.9041    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -4.2174    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    1.9576   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381    1.0526   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17589

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
VDCRFBBZFHHYGT-IOSLPCCCSA-N

> <FORMULA>
C13H17N5O6

> <MOLECULAR_WEIGHT>
339.308

> <EXACT_MASS>
339.117883287

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14320361249390082

> <JCHEM_AVERAGE_POLARIZABILITY>
32.02617897027781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-6,7,8,9-tetrahydro-1H-purine-6,8-dione

> <JCHEM_LOGP>
-2.0793900083333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.552463790892318

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.776914457465337

> <JCHEM_PKA_STRONGEST_BASIC>
1.977285237019372

> <JCHEM_POLAR_SURFACE_AREA>
160.95000000000002

> <JCHEM_REFRACTIVITY>
88.46349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$