123683
  -OEChem-10101305022D

 48 51  0     1  0  0  0  0  0999 V2000
    2.0000   -5.7592    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    1.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386    4.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868    4.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    1.8034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7210    1.4960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6743    2.8034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7238    3.1141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4164    4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255    2.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    3.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    3.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931    4.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    5.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889    6.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    5.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  3 34  1  0  0  0  0
 14  4  1  1  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
 13  6  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 17  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 41  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  6  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAgAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgAwCAAADBzjnwY38L/MFgCoAydzdAKCgC0xEKAJ2KFoVJiLeDbA2VWfZAhvsgLbiCe6lQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyl-tetrahydrofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R,5R)-5-[6-[(3-iodanylphenyl)methylamino]purin-9-yl]-N-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodobenzyl)amino]purin-9-yl]-N-methyl-tetrahydrofuran-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HUJXGQILHAUCCV-MOROJQBDSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
510.051251

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19IN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
510.28573

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.051251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  8
11  22  8
15  16  6
17  19  8
19  20  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
12  3  5
14  4  5
13  6  6
6  17  8
6  18  8
7  18  8
7  19  8
9  17  8
9  22  8

$$$$