69964054
  -OEChem-04262404352D

 46 50  0     1  0  0  0  0  0999 V2000
    7.5256   -1.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -4.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502   -2.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    3.7831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -0.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    0.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -1.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9876   -2.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5768   -3.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5273   -2.8094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4511    2.2532    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3373   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    2.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    4.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    4.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -2.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   -2.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    1.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921   -3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849   -3.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    2.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    3.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    0.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -4.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    4.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    5.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524   -3.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -0.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    4.7869    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  1  0  0  0
  2 38  1  0  0  0  0
 12  3  1  1  0  0  0
  3 39  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
 10  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 16  2  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  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 15  1  6  0  0  0
 13 31  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 20  1  0  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 18  2  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69964054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/AAAHgAQCAAADRzhnwY18L/MFgCgAyZjZACCgC0xEqAJ2KA4dJiLeCLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-indolin-3-ylpurin-9-yl)tetrahydrofuran-3,4-diol

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(6-indolin-3-ylpurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N5O4/c24-6-12-15(25)16(26)18(27-12)23-8-22-14-13(20-7-21-17(14)23)10-5-19-11-4-2-1-3-9(10)11/h1-4,7-8,10,12,15-16,18-19,24-26H,5-6H2/t10?,12-,15-,16-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYQXAGZUEFEOEX-FRUDBWOHSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
369.14370410

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=CC=CC=C2N1)C3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C2=CC=CC=C2N1)C3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.14370410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  15  6
14  17  3
16  18  8
17  18  8
11  2  5
20  22  8
20  23  8
22  24  8
23  26  8
24  27  8
26  27  8
12  3  5
10  5  6
5  16  8
5  21  8
7  18  8
7  21  8
8  16  8
8  25  8
9  17  8
9  25  8

$$$$