92753
  -OEChem-05302104192D

 92 94  0     1  0  0  0  0  0999 V2000
   21.4481    2.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    3.0224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    1.7827    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    1.9607    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    3.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8494    0.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4538    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8996    3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4638    1.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152    1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466    1.3222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9209    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421    2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4254    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1923    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0024    2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6381    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3610    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1710    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0838    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    0.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685    2.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    2.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8080    2.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4952    3.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761    2.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8595    1.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    0.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914    0.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346    4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4154    0.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5332    0.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6271    2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8342    2.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8447    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6376    1.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9789    1.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0728    2.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2800    2.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0833    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5186    3.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7257    3.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8307    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6498    2.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3370    2.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  7 59  1  0  0  0  0
  8 33  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  0  0  0  0
 12 39  1  0  0  0  0
 14 73  1  0  0  0  0
 38 15  1  6  0  0  0
 15 74  1  0  0  0  0
 17 80  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 50  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
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 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
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 26 40  1  0  0  0  0
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 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 77  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 83  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  1  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 36  1  0  0  0  0
 35 60  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 38 61  1  0  0  0  0
 39 62  1  0  0  0  0
 39 63  1  0  0  0  0
 41 64  1  0  0  0  0
 41 65  1  0  0  0  0
 41 66  1  0  0  0  0
 42 67  1  0  0  0  0
 42 68  1  0  0  0  0
 42 69  1  0  0  0  0
 43 72  1  0  0  0  0
 45 46  1  0  0  0  0
 45 78  1  0  0  0  0
 45 79  1  0  0  0  0
 46 47  1  0  0  0  0
 46 81  1  0  0  0  0
 46 82  1  0  0  0  0
 48 49  1  0  0  0  0
 48 84  1  0  0  0  0
 48 85  1  0  0  0  0
 49 86  1  0  0  0  0
 49 87  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 88  1  0  0  0  0
 51 89  1  0  0  0  0
 52 90  1  0  0  0  0
 52 91  1  0  0  0  0
 52 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxioQQdxdIKAgC0RELABUKFoVBCDWBpgyEAeRAgPFgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] propanethioate

> <PUBCHEM_IUPAC_CAS_NAME>
propanethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-[2-[3-[[(2<I>R</I>)-4-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate

> <PUBCHEM_IUPAC_NAME>
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] propanethioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propanethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QAQREVBBADEHPA-IEXPHMLFSA-N

> <PUBCHEM_XLOGP3>
-5.1

> <PUBCHEM_EXACT_MASS>
823.14142500

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40N7O17P3S

> <PUBCHEM_MOLECULAR_WEIGHT>
823.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
389

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
823.14142500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
38  15  6
32  22  5
22  34  8
22  35  8
23  35  8
23  36  8
24  34  8
24  43  8
25  40  8
25  43  8
31  33  5
34  36  8
36  40  8
29  6  6
30  7  6

$$$$
