92199
  -OEChem-02152010413D

 44 46  0     1  0  0  0  0  0999 V2000
    4.0379    0.2048   -0.9984 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.2451   -2.1715    0.9876 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    1.8333   -1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    2.3880    1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    3.8819    1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.1348   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    0.2826   -2.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.5725   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7857    1.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.1693    1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -3.6252    1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.1187   -0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    0.1292    0.1777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.8352   -0.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -2.8891   -0.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -2.8904   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    1.8102    0.8818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0026    2.4719    1.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5580    1.9942   -0.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7354    2.1895   -0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5228    0.9886   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -0.2224   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    1.2783    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.8173   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -1.4957   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -2.2040   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -2.1726   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.7477    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    2.0901    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    3.0104   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    3.0710   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.1624   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.0301   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    1.9403    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    4.2516    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    2.2510    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.6941   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -2.1278   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -2.7526   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    1.1032   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641   -2.3816    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -3.8984   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -2.0764    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -1.3457    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 21  1  0  0  0  0
  7 40  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  2  0  0  0  0
 14 27  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  2  0  0  0  0
 16 26  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03148

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
OLCWZBFDIYXLAA-IOSLPCCCSA-N

> <FORMULA>
C11H17N5O9P2

> <MOLECULAR_WEIGHT>
425.2283

> <EXACT_MASS>
425.050150191

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0956566898628033

> <JCHEM_AVERAGE_POLARIZABILITY>
35.56060423231999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-5.994550183089288

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.9841878204458313

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8893346134179767

> <JCHEM_PKA_STRONGEST_BASIC>
4.921286902941953

> <JCHEM_POLAR_SURFACE_AREA>
223.36999999999995

> <JCHEM_REFRACTIVITY>
87.29509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$