54333857
  -OEChem-05072413192D

 54 57  0     1  0  0  0  0  0999 V2000
    8.3341    1.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    4.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587    3.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.6199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718   -0.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    1.5705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7961    2.3805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3853    3.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3358    2.8778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3936   -2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -4.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    1.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    2.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    3.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8878    2.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -2.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.5032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -4.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -3.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.9693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -5.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -4.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -2.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -3.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -4.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -5.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -4.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    3.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    3.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -2.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754   -0.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    2.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    4.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609    3.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    0.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
  2 51  1  0  0  0  0
 12  3  1  6  0  0  0
  3 52  1  0  0  0  0
  4 22  1  0  0  0  0
  4 53  1  0  0  0  0
 10  5  1  1  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  6 49  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  2  0  0  0  0
  8 23  2  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 22  1  1  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  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
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 50  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54333857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAYAFgB+AAAHgAQCAAACDzhlwYF8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwsIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[6-(cyclooctylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-21-13-16(19-9-20-17(13)23)22-11-6-4-2-1-3-5-7-11/h9-12,14-15,18,24-26H,1-8H2,(H,19,20,22)/t12-,14-,15-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUBLKCBQFVQEOG-SCFUHWHPSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
377.20630436

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CCC1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CCC1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.20630436

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  22  5
11  2  6
23  24  8
24  25  8
12  3  6
10  5  5
5  23  8
5  26  8
7  24  8
7  26  8
8  23  8
8  27  8
9  25  8
9  27  8

$$$$