69931170
  -OEChem-05052412372D

 52 54  0     1  0  0  0  0  0999 V2000
    4.4026    1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    2.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    3.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405    0.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    1.9660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.4072    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6844    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    0.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    2.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    3.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    3.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    0.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    0.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    2.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -2.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -2.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -1.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  1  0  0  0
  2 36  1  0  0  0  0
 13  3  1  1  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
 11  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 18  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 23  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  6  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69931170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACDzhlwYH8L9MFgCgAQZhZACAgC0REKABUKA4VBCDWAJAyEAeRAgPEALTACHwsAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-(1-aminohexyl)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-(1-aminohexyl)-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-amino-8-(1-aminohexyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-(1-aminohexyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-[6-azanyl-8-(1-azanylhexyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-(1-aminohexyl)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N6O4/c1-2-3-4-5-8(17)14-21-10-13(18)19-7-20-15(10)22(14)16-12(25)11(24)9(6-23)26-16/h7-9,11-12,16,23-25H,2-6,17H2,1H3,(H2,18,19,20)/t8?,9-,11-,12-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZQFPMCPOVYWLFD-LFGPTEPUSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
366.20155333

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
366.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C1=NC2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)N

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.20155333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  6
18  20  8
12  2  5
20  23  8
13  3  5
11  5  6
5  15  8
5  18  8
6  15  8
6  20  8
16  7  3
8  18  8
8  25  8
9  23  8
9  25  8

$$$$