59474330
  -OEChem-09272320532D

 61 65  0     1  0  0  0  0  0999 V2000
    8.6793   -0.5547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2629    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2629    1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629    1.1160    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    1.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2629    1.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    1.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553   -0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8455    0.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    2.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5729   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5729    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9529    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5729    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 36  2  0  0  0  0
  4 13  1  0  0  0  0
  4 61  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 27  2  0  0  0  0
 10 32  1  0  0  0  0
 11 27  1  0  0  0  0
 11 33  2  0  0  0  0
 12 31  1  0  0  0  0
 12 35  1  0  0  0  0
 12 56  1  0  0  0  0
 13 36  1  0  0  0  0
 13 60  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 36  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59474330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78ABAAAAAAAAAAAAAAAAAASAAAAAsWLFgAAAAAFgB/gAAHgQUCAAADAjh3wY/8bfYFAisAzd3dACDoKk1CrBp2L04ZNiKKOrg2dGHJIxokAL4yOcQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[methyl-[[2-[6-(methylamino)-3-pyridyl]-4-morpholino-thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carbohydroxamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-hydroxy-2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-(4-morpholinyl)-6-thieno[3,2-d]pyrimidinyl]methyl]amino]-5-pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-hydroxy-2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-hydroxy-2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-oxidanyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[methyl-[[2-[6-(methylamino)-3-pyridyl]-4-morpholino-thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carbohydroxamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N9O3S/c1-24-18-4-3-14(10-25-18)20-28-17-9-16(36-19(17)21(29-20)32-5-7-35-8-6-32)13-31(2)23-26-11-15(12-27-23)22(33)30-34/h3-4,9-12,34H,5-8,13H2,1-2H3,(H,24,25)(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
TWJZFXHSPBBPNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
507.18010687

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N9O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
507.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)CN(C)C5=NC=C(C=N5)C(=O)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)CN(C)C5=NC=C(C=N5)C(=O)NO

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.18010687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  19  8
1  21  8
10  27  8
10  32  8
11  27  8
11  33  8
16  19  8
19  20  8
20  22  8
21  22  8
25  28  8
25  29  8
28  30  8
30  31  8
32  34  8
33  34  8
6  16  8
6  24  8
7  20  8
7  24  8
9  29  8
9  31  8

$$$$