70157990
  -OEChem-04262420292D

 68 72  0     1  0  0  0  0  0999 V2000
    4.5751    1.6136    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -2.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -3.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -5.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191   -4.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    2.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    0.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786   -0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -1.6907    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9322   -0.0812    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2429    0.8693    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1200   -1.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8398    0.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490    3.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -2.6412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6565   -3.4513    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2457   -4.2593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1962   -3.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5158   -0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063   -4.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.0755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5321    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893    0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    5.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893    5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -2.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -2.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -4.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -3.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -4.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -5.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    1.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -3.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -5.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    2.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    1.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213   -4.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -1.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012    0.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    4.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635    5.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393   -1.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738   -1.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527   -0.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    5.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    6.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 49  1  0  0  0  0
  4 20  1  0  0  0  0
  4 50  1  0  0  0  0
  5 25  1  0  0  0  0
  5 53  1  0  0  0  0
  6 59  1  0  0  0  0
  7 60  1  0  0  0  0
  9 29  2  0  0  0  0
 18 10  1  6  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 23  2  0  0  0  0
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 14 31  2  0  0  0  0
 15 28  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 29  1  0  0  0  0
 16 37  1  0  0  0  0
 16 58  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  6  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  2  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 36  2  0  0  0  0
 35 38  1  0  0  0  0
 35 62  1  0  0  0  0
 36 39  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 39  2  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70157990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
933

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AIAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/AAAHgAYiCAADDzhngY/8PfJlhCoQzd3dICChCkxEqAd2aG4dJiLePLA2dGeZAhvkgLbyCf4ucKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8H-purin-7-yl]-[1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]amino]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[6-amino-9-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8<I>H</I>-purin-7-yl]-[3-(1<I>H</I>-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[6-azanyl-9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-8H-purin-7-yl]-[1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]amino]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N8O8P/c1-24-21(34)14(6-11-7-25-13-5-3-2-4-12(11)13)30(39(35,36)37)29-10-28(20-16(29)19(23)26-9-27-20)22-18(33)17(32)15(8-31)38-22/h2-5,7,9,14-15,17-18,22,25,31-33H,6,8,10H2,1H3,(H,24,34)(H2,23,26,27)(H2,35,36,37)/t14?,15-,17?,18?,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YDDORIKUKSHHHQ-LTLZIIHBSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
564.18459691

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N8O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
564.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C(CC1=CNC2=CC=CC=C21)N(N3CN(C4=NC=NC(=C43)N)C5C(C(C(O5)CO)O)O)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C(CC1=CNC2=CC=CC=C21)N(N3CN(C4=NC=NC(=C43)N)[C@H]5C(C([C@H](O5)CO)O)O)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
234

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.18459691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
18  10  6
13  23  8
13  31  8
14  28  8
14  31  8
17  33  8
17  34  8
21  25  6
23  24  8
24  28  8
26  27  3
19  3  3
30  32  8
30  33  8
32  34  8
32  35  8
34  36  8
35  38  8
36  39  8
38  39  8
20  4  3

$$$$