70580362
  -OEChem-04162420002D

 57 59  0     1  0  0  0  0  0999 V2000
    4.0384    1.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    2.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    3.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    4.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5781    2.0564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    2.8664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0401    2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7969    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    3.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    2.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    2.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    0.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    3.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    2.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    2.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    3.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -2.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -1.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -3.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -2.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -2.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -3.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 13  2  1  1  0  0  0
  2 37  1  0  0  0  0
 14  3  1  1  0  0  0
  3 38  1  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 26  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 23  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 28  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  6  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70580362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-5-(hydroxymethyl)-2-methyl-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)-9-purinyl]-5-(hydroxymethyl)-2-methyloxolane-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-amino-8-(6-aminohexylamino)purin-9-yl]-5-(hydroxymethyl)-2-methyloxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-5-(hydroxymethyl)-2-methyloxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-[6-azanyl-8-(6-azanylhexylamino)purin-9-yl]-5-(hydroxymethyl)-2-methyl-oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-2-methyl-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H29N7O4/c1-17(13(27)12(26)10(8-25)28-17)24-15-11(14(19)21-9-22-15)23-16(24)20-7-5-3-2-4-6-18/h9-10,12-13,25-27H,2-8,18H2,1H3,(H,20,23)(H2,19,21,22)/t10-,12-,13-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BGFDBMRYTDCCPC-CNEMSGBDSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
395.22810243

> <PUBCHEM_MOLECULAR_FORMULA>
C17H29N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(C(O1)CO)O)O)N2C3=NC=NC(=C3N=C2NCCCCCCN)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@@H]([C@@H]([C@H](O1)CO)O)O)N2C3=NC=NC(=C3N=C2NCCCCCCN)N

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.22810243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  16  5
15  17  6
19  20  8
13  2  5
20  23  8
14  3  5
5  18  8
5  19  8
7  18  8
7  20  8
8  19  8
8  26  8
9  23  8
9  26  8

$$$$