69964051
  -OEChem-04262413472D

 46 50  0     1  0  0  0  0  0999 V2000
    6.4685   -2.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -2.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -4.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932   -3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -1.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    0.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -1.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9306   -2.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5198   -3.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4703   -3.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3940    1.7615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2803   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    3.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    3.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    4.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    4.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    5.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    5.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044   -1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -2.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -3.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -3.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    1.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351   -4.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -4.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -0.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -5.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    4.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    4.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954   -3.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -1.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    5.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    5.5603    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 39  1  0  0  0  0
 12  3  1  1  0  0  0
  3 40  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 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  2  0  0  0  0
  8 25  1  0  0  0  0
  9 19  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
 14 17  1  0  0  0  0
 14 19  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 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  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>
69964051

> <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/AAAHgAQCAAADDzhnwY18L/MFgCgAyZjZACCgC0xEqAJ2KA4dJiLeCLA2dGeZAhvkALbyCfwsMIOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(6-indolin-2-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)23-8-21-14-13(19-7-20-17(14)23)11-5-9-3-1-2-4-10(9)22-11/h1-4,7-8,11-12,15-16,18,22,24-26H,5-6H2/t11?,12-,15-,16-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYFVYCKTYXVQOG-DGLLAIQRSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
369.14370410

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NC2=CC=CC=C21)C3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(NC2=CC=CC=C21)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  19  3
16  18  8
18  19  8
11  2  5
21  22  8
21  23  8
22  24  8
23  26  8
24  27  8
26  27  8
12  3  5
10  5  6
5  16  8
5  20  8
7  18  8
7  20  8
8  16  8
8  25  8
9  19  8
9  25  8

$$$$