70089301
  -OEChem-06191305272D

 57 59  0     1  0  0  0  0  0999 V2000
    8.5386    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    5.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632    4.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5870    3.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5898    4.9808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5403    4.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3504    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8924    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -5.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    4.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    3.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923    4.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    5.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051    5.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    4.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    6.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654    5.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -6.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -6.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 35  1  0  0  0  0
 13  3  1  6  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 48  1  0  0  0  0
  5 25  1  0  0  0  0
  5 57  1  0  0  0  0
 12  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 27  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 50  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  2  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
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  1  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70089301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHw8IIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(6-hydroxyoctylamino)purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(6-hydroxyoctylamino)-9-purinyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(6-hydroxyoctylamino)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(6-oxidanyloctylamino)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-[6-(6-hydroxyoctylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29N5O5/c1-2-11(25)6-4-3-5-7-19-16-13-17(21-9-20-16)23(10-22-13)18-15(27)14(26)12(8-24)28-18/h9-12,14-15,18,24-27H,2-8H2,1H3,(H,19,20,21)/t11?,12-,14-,15-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RFRPDQBSBJMVGW-JJPFLPBXSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
395.216869

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
395.45336

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCCCCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCCCCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.216869

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
10  27  8
14  15  5
16  18  8
18  21  8
11  2  6
13  3  6
25  5  3
12  6  5
6  16  8
6  17  8
7  17  8
7  18  8
8  16  8
8  27  8

$$$$