4139833
  -OEChem-05191317362D

 47 49  0     0  0  0  0  0  0999 V2000
   12.4725   -1.5547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6651    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6761   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4139833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABgAAAHgQQAAAADCjB2AQzgYPAAAisAiFTdACDAIFkCBBBiJmIRMgIYDqg3bGUAYhglgCoyccYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-2-[[2-(6-methyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-2-[[2-(6-methyl-4-oxo-3-thieno[2,3-d]pyrimidinyl)-1-oxoethyl]amino]acetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-2-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-2-[2-(6-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidin-3-yl)ethanoylamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-2-[[2-(4-keto-6-methyl-thieno[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O3S/c1-11-7-13-16(25-11)19-10-21(17(13)24)9-15(23)18-8-14(22)20-12-5-3-2-4-6-12/h7,10,12H,2-6,8-9H2,1H3,(H,18,23)(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
URHLQBNZQBBFCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
362.141262

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
362.44658

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(S1)N=CN(C2=O)CC(=O)NCC(=O)NC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(S1)N=CN(C2=O)CC(=O)NCC(=O)NC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.141262

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  21  8
1  24  8
19  20  8
19  21  8
19  23  8
23  24  8
7  20  8
7  22  8
8  21  8
8  22  8

$$$$