44386404
  -OEChem-04262405282D

 52 56  0     1  0  0  0  0  0999 V2000
    8.9978    3.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    3.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416    5.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    4.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    1.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    2.0524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -0.9476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    0.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598    3.6177    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0462    2.8077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0490    4.4257    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9995    4.1150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8096    4.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3192    1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -2.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -4.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -2.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -4.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -5.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -5.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    4.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368    4.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    5.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643    5.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573    5.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392    1.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2246    4.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452   -0.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -3.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -2.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    1.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -1.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -4.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -5.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -6.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -6.4267    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
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 45  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44386404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADBzhnwY98P/NlgCgAzZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamino]-9-purinyl]oxolane-3,4-diol

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

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-25-15-18(23-9-24-19(15)26)21-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,27-29H,5-6,8H2,(H,21,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QGCNEMXXKWZPHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
410.17025320

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.17025320

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  25  8
10  26  8
14  15  3
16  18  8
18  19  8
11  2  3
22  24  8
22  26  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8
13  3  3
12  5  3
5  16  8
5  17  8
6  17  8
6  18  8
7  16  8
7  23  8
9  19  8
9  23  8

$$$$