123683
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 48 51  0     1  0  0  0  0  0999 V2000
   -6.7866   -4.8987   -7.9224 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    1.4332    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.2364    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    0.7862   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    3.8643   -0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -0.5136   -0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -0.5929   -2.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    3.9139   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.8158    0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -3.0575   -2.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341   -3.9775   -0.8444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.4407   -0.6698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0444    0.8904   -0.9828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3576    1.8735   -0.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4577    3.2884   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -1.7518   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    0.1579   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -1.7893   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -2.9620   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    5.2894   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -3.8920    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   -4.2885   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491   -4.1345   -3.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1921   -4.4948   -4.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6914   -3.6382   -3.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760   -4.3534   -5.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6747   -3.4969   -4.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -3.8518   -5.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.9911   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.3809    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    1.1914   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    1.7905    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -1.5388   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.5952   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    1.1644   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    3.4534   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    5.3275   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    5.9400   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    5.6242   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -2.3094   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -4.7396    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273   -5.1225   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -4.4818   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -4.8863   -5.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935   -3.3613   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6450   -3.1092   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1848   -3.7413   -6.3396 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  0  0  0  0
  3 34  1  0  0  0  0
 14  4  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
 13  6  1  0  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  0  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

$$$$