69985483
  -OEChem-05082414312D

 51 54  0     1  0  0  0  0  0999 V2000
    4.4026    1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564   -2.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405    1.1578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422    2.1578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917    2.4684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551   -3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643   -3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    2.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    3.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    4.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    0.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    3.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    4.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487   -3.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -3.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -4.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863   -2.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404   -1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
 12  5  1  6  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 28  1  0  0  0  0
 11 22  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  6  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69985483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAAsAAAAAAAAAFgB/gAAHgAQCAAACBzhlwY/8L/MFgCgATZnZACCgC0xEqAJ2KA4dJiLeOLA2dGeRAhvkALbyCfwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,5R)-2-[6-amino-8-[2-(1-methyl-2-pyrrolyl)ethylamino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,5<I>R</I>)-2-[6-amino-8-[2-(1-methylpyrrol-2-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23N7O4/c1-23-6-2-3-9(23)4-5-19-17-22-11-14(18)20-8-21-15(11)24(17)16-13(27)12(26)10(7-25)28-16/h2-3,6,8,10,12-13,16,25-27H,4-5,7H2,1H3,(H,19,22)(H2,18,20,21)/t10-,12?,13?,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJUBGXVQZIKNJI-VHBSBENZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
389.18115224

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=CC=C1CCNC2=NC3=C(N=CN=C3N2C4C(C(C(O4)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=CC=C1CCNC2=NC3=C(N=CN=C3N2[C@H]4C(C([C@H](O4)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.18115224

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  23  8
10  26  8
15  16  6
18  19  8
19  22  8
13  2  3
23  25  8
25  27  8
26  27  8
14  3  3
12  5  6
5  17  8
5  18  8
7  17  8
7  19  8
8  18  8
8  24  8
9  22  8
9  24  8

$$$$