104753
  -OEChem-02012014383D

 39 41  0     1  0  0  0  0  0999 V2000
    0.7397    2.4235   -0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.8418   -1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -2.1509    1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.3835   -0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    1.5853   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.4008    1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -1.5998   -1.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.5403    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2922    0.7265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.5615    2.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -2.5564   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -0.1556   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.2550   -0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6316   -0.4563   -1.1395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8664    1.7255   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -0.9417   -0.6854 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2252    2.2655    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.6146    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -0.4989    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -1.5539   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.1295   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    0.4496   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.1397   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.8358   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    3.3576    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.9570    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.3909    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    2.2736    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.2915   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    0.3758   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    1.0421   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    3.3626   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    2.6780   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -1.2900    3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -2.5836   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -3.3059   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -3.0209    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -1.0987    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    0.3218   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3  9  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  2  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 22  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12989

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12N=C(N)N[C@]11N(CCC1(O)O)C(=N)N(O)[C@H]2COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

> <INCHI_KEY>
PPEKGEBBBBNZKS-HGRQIUPRSA-N

> <FORMULA>
C10H17N7O5

> <MOLECULAR_WEIGHT>
315.2859

> <EXACT_MASS>
315.129116689

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.106213908976079

> <JCHEM_AVERAGE_POLARIZABILITY>
28.67467231420911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,5H,6H,8H,9H,10H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.4080980199999997

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.636639131108577

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.746926813254072

> <JCHEM_PKA_STRONGEST_BASIC>
8.637023599328115

> <JCHEM_POLAR_SURFACE_AREA>
193.75

> <JCHEM_REFRACTIVITY>
79.8942

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$