67565524
  -OEChem-05112413432D

 67 71  0     1  0  0  0  0  0999 V2000
    7.0019    1.1204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -2.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -3.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -5.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996   -4.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    1.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    0.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    2.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    4.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -1.6458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.7127   -0.0363    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0234    0.9142    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9005   -1.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -0.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    1.1590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    2.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -2.5963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4370   -3.4063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0262   -4.2143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9767   -3.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2963   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867   -4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    2.6370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9005    0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    3.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    3.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    4.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    4.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    5.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    5.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317    4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -2.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -3.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -4.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286   -3.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -1.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -0.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -4.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343   -5.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084    1.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -3.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345   -5.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    2.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018   -4.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    1.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    1.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    4.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    4.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    6.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    6.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458    4.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    5.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    5.4127    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 13  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 50  1  0  0  0  0
  4 20  1  0  0  0  0
  4 51  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 32  1  0  0  0  0
  9 39  1  0  0  0  0
 10 32  2  0  0  0  0
 18 11  1  6  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 23  2  0  0  0  0
 14 30  1  0  0  0  0
 15 28  1  0  0  0  0
 15 30  2  0  0  0  0
 16 28  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 58  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 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 27 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  2  0  0  0  0
 30 54  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 33 55  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 61  1  0  0  0  0
 36 38  1  0  0  0  0
 36 62  1  0  0  0  0
 37 38  2  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67565524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
932

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAIAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/AAAHgAYiCAADRzhngY/+PfJlhCoQzb3bICChCkxEqAd2aE4dJiLePrA3dGeZAhv0APbyCf8+eOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N7O9P/c1-37-22(33)13(12-6-24-14-5-3-2-4-11(12)14)7-29(39(34,35)36)28-10-27(20-16(28)19(23)25-9-26-20)21-18(32)17(31)15(8-30)38-21/h2-6,9,13,15,17-18,21,24,30-32H,7-8,10H2,1H3,(H2,23,25,26)(H2,34,35,36)/t13?,15-,17?,18?,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXNLNAQSFCJCPR-LVIXBQNQSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
565.16861249

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N7O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
565.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(CN(N1CN(C2=NC=NC(=C21)N)C3C(C(C(O3)CO)O)O)P(=O)(O)O)C4=CNC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C(CN(N1CN(C2=NC=NC(=C21)N)[C@H]3C(C([C@H](O3)CO)O)O)P(=O)(O)O)C4=CNC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
231

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
565.16861249

> <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  11  6
14  23  8
14  30  8
15  28  8
15  30  8
17  33  8
17  34  8
21  25  6
23  24  8
24  28  8
27  26  3
29  31  8
29  33  8
19  3  3
31  34  8
31  35  8
34  36  8
35  37  8
36  38  8
37  38  8
20  4  3

$$$$