6323195
  -OEChem-04262407542D

 70 76  0     1  0  0  0  0  0999 V2000
    9.1776   -0.3473    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.3116    0.8847    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.8869    3.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -0.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    1.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592    2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -0.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    1.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630   -1.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7273    6.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3756    4.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -2.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    3.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -4.2782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7075    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -2.8771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653    4.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -5.4350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034    3.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -5.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    1.7508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3116   -0.8473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6776    2.2508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -1.7133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2807    2.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3398   -1.0565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8756    3.3256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -2.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8116   -1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3643    4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -3.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9705    5.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5705    5.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5210    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0591    3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -5.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3206    1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -0.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906    2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702    2.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    3.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -1.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7040   -2.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942   -1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996    1.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512    2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4518    1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638    5.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9807    3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -4.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5581   -0.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3927    3.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6756    2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001   -6.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -5.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 29  1  0  0  0  0
  3 33  1  0  0  0  0
  4 30  1  0  0  0  0
  4 34  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 31  9  1  6  0  0  0
  9 59  1  0  0  0  0
 32 10  1  6  0  0  0
 10 60  1  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  0  0  0  0
 15 43  2  0  0  0  0
 16 44  2  0  0  0  0
 33 17  1  1  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 34 18  1  1  0  0  0
 18 38  1  0  0  0  0
 18 40  1  0  0  0  0
 19 37  1  0  0  0  0
 19 45  1  0  0  0  0
 19 63  1  0  0  0  0
 20 38  1  0  0  0  0
 20 46  1  0  0  0  0
 20 64  1  0  0  0  0
 21 39  2  0  0  0  0
 21 41  1  0  0  0  0
 22 40  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 45  2  0  0  0  0
 24 44  1  0  0  0  0
 24 46  2  0  0  0  0
 25 45  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 46  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  1  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  1  0  0  0
 29 36  1  0  0  0  0
 29 49  1  6  0  0  0
 30 35  1  0  0  0  0
 30 50  1  6  0  0  0
 31 33  1  0  0  0  0
 31 51  1  0  0  0  0
 32 34  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  2  0  0  0  0
 39 61  1  0  0  0  0
 40 62  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6323195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AMAAAAAAAAAAAAAAAAAAWLEiQAgQAAAAAAAAEAB4AAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-3H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-3H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-9-[(1<I>S</I>,6<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>S</I>,15<I>R</I>,17<I>R</I>,18<I>R</I>)-17-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3&lambda;<SUP>5</SUP>,12&lambda;<SUP>5</SUP>-diphosphatricyclo[13.3.0.0<SUP>6,10</SUP>]octadecan-8-yl]-3<I>H</I>-purin-6-one

> <PUBCHEM_IUPAC_NAME>
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-3H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-keto-3H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-diketo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PKFDLKSEZWEFGL-MHARETSRSA-N

> <PUBCHEM_XLOGP3_AA>
-6.8

> <PUBCHEM_EXACT_MASS>
690.09486947

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N10O14P2

> <PUBCHEM_MOLECULAR_WEIGHT>
690.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6NC(=NC7=O)N)O)OP(=O)(O1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6NC(=NC7=O)N)O)OP(=O)(O1)O)O

> <PUBCHEM_CACTVS_TPSA>
341

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
690.09486947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
32  10  6
33  17  5
17  37  8
17  39  8
34  18  5
18  38  8
18  40  8
19  37  8
19  45  8
20  38  8
20  46  8
21  39  8
21  41  8
22  40  8
22  42  8
23  43  8
23  45  8
24  44  8
24  46  8
27  47  5
28  48  5
29  49  6
30  50  6
37  41  8
38  42  8
41  43  8
42  44  8
31  9  6

$$$$