70673844
  -OEChem-05052420282D

 68 71  0     1  0  0  0  0  0999 V2000
    6.8704   11.8064    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   10.0744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    1.3336    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.1508    3.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    2.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.6658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4030    2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8422   12.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375   13.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616    4.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    9.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868   10.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    9.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   10.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   12.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.7970    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2403    6.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    5.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    6.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    7.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    5.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    8.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723    3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    3.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3406    9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   10.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   10.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   11.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704   10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704   10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   11.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   11.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704   12.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704   12.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453   13.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336    6.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    6.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    5.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    6.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    7.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    8.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    7.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    4.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    4.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800    7.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    8.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    2.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    3.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193    3.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    2.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   12.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   12.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   10.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   13.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5518   12.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1371   13.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    7.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 28  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 25  2  0  0  0  0
 26  5  1  1  0  0  0
  6 61  1  0  0  0  0
  9 36  1  0  0  0  0
  9 39  1  0  0  0  0
 10 37  1  0  0  0  0
 10 39  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 28  2  0  0  0  0
 13 30  1  0  0  0  0
 14 27  2  0  0  0  0
 14 32  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  2  0  0  0  0
 16 31  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 60  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 62  1  0  0  0  0
 39 63  1  0  0  0  0
 39 64  1  0  0  0  0
M  CHG  2   7  -1  17   1
M  END
> <PUBCHEM_COMPOUND_CID>
70673844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAJAEAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFgB/AAAHgRQCCABrRzh1wc3/79MFRioQSdzdIKC2C1xOLQB2Dlu3LifbiLk+Fq0NCosxhPeqjeQQAAKAJAABIAAQEABIAAJAACAgAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;[(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-1-piperidyl]-1-methyl-2-oxo-ethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
ammonium;[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-purinyl]ethyl]-1-piperidinyl]-1-oxopropan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
azanium;[(2<I>S</I>)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
azanium;[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium;[(2S)-1-[4-[2-[6-azanyl-8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxidanylidene-propan-2-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;[(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]purin-9-yl]ethyl]piperidino]-2-keto-1-methyl-ethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26BrN6O7PS.H3N/c1-12(36-37(31,32)33)21(30)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)38-17-9-16-15(8-14(17)23)34-11-35-16;/h8-10,12-13H,2-7,11H2,1H3,(H2,24,25,26)(H2,31,32,33);1H3/t12-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
NIEVBOYKGBZCDG-YDALLXLXSA-N

> <PUBCHEM_EXACT_MASS>
645.07702

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29BrN7O7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
646.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OP(=O)(O)[O-].[NH4+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OP(=O)(O)[O-].[NH4+]

> <PUBCHEM_CACTVS_TPSA>
204

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
645.07702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  27  8
12  28  8
13  28  8
13  30  8
14  27  8
14  32  8
15  31  8
15  32  8
27  30  8
30  31  8
33  34  8
33  35  8
34  36  8
35  38  8
36  37  8
37  38  8
26  5  5

$$$$