4452835
  -OEChem-06201307072D

 43 46  0     1  0  0  0  0  0999 V2000
    8.8231    2.1435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382    2.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958    1.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1322    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.9602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1177    2.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266   -0.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985   -0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -0.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333   -0.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    1.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935    0.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366    3.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    3.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    3.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -1.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    1.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    0.7585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -0.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -2.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -3.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -4.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -3.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4452835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAaIAAAAwQAAAAAASAEABwAAAHgQQAAAADAzh2AYzx4LABAisAidydACDCIFhKhkJiBAWbIgMJiLk+ZuOOCjm1Bno6AeQ0GMOgAAAAgAAAAAAAAAEAAAAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[(3-methyl-4,6,7,8-tetrahydro-1H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-yl)oxy]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(3-methyl-4,6,7,8-tetrahydro-1H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-yl)oxy]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(3-methyl-4,6,7,8-tetrahydro-1H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-yl)oxy]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(3-methyl-4,6,7,8-tetrahydro-1H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-yl)oxy]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(3-methyl-4,6,7,8-tetrahydro-1H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-yl)oxy]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O2S/c1-10-19-17(16-14-7-4-8-15(14)24-18(16)20-10)23-13-6-3-5-12(9-13)21-11(2)22/h3,5-6,9,17H,4,7-8H2,1-2H3,(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
WIYKJXGWLXIASG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
341.119798

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
341.42736

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(C2=C(N1)SC3=C2CCC3)OC4=CC=CC(=C4)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(C2=C(N1)SC3=C2CCC3)OC4=CC=CC(=C4)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.119798

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  13  8
12  13  8
17  18  8
17  19  8
18  20  8
19  21  8
14  2  3
20  22  8
21  22  8
7  10  8
7  12  8

$$$$