70691673
  -OEChem-05132410142D

 59 62  0     1  0  0  0  0  0999 V2000
   10.8687    3.5196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    2.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    4.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587    2.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2823    4.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -2.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718   -1.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    0.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.8074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6788    4.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    1.4478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7961    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3853    3.0659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3358    2.7552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3936   -2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -3.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -4.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -4.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    2.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    3.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8878    2.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -4.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -3.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -2.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -5.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -4.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    3.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    3.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -2.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -3.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -5.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -5.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -4.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -4.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754   -0.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    2.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    4.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    0.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2447    3.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6150    4.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
 15  3  1  6  0  0  0
  3 55  1  0  0  0  0
 16  4  1  6  0  0  0
  4 56  1  0  0  0  0
  5 23  1  0  0  0  0
 14  8  1  1  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
  9 53  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 27  2  0  0  0  0
 11 31  1  0  0  0  0
 12 29  1  0  0  0  0
 12 31  2  0  0  0  0
 13 58  1  0  0  0  0
 13 59  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
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  1  1  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 54  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70691673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAYAFgB+AAAHgAQSAAACDzhlwYF8L/MFgCgAQZhZDCAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwsIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfamate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfamic acid [(2R,3S,4R,5R)-5-[6-(cyclooctylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfamic acid [(2R,3S,4R,5R)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28N6O6S/c19-31(27,28)29-8-12-14(25)15(26)18(30-12)24-10-22-13-16(20-9-21-17(13)24)23-11-6-4-2-1-3-5-7-11/h9-12,14-15,18,25-26H,1-8H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AXXMQIAXSXJERT-SCFUHWHPSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
456.17910381

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CCC1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)COS(=O)(=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CCC1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.17910381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  28  8
10  30  8
11  27  8
11  31  8
12  29  8
12  31  8
17  23  5
27  28  8
28  29  8
15  3  6
16  4  6
14  8  5
8  27  8
8  30  8

$$$$