4467814
  -OEChem-05211314412D

 55 59  0     0  0  0  0  0  0999 V2000
    2.0000   -4.0716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9367   -2.8103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -1.4886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    2.7569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    1.4943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    2.1315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143   -4.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -3.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -2.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367   -4.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464   -5.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0484   -4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457   -3.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277   -3.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -3.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312   -2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -4.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    3.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    4.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    4.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    5.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    5.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402   -5.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120   -5.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758   -5.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468   -5.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -4.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3595   -3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -4.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -0.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -0.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -5.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    4.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    4.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    5.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    5.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 35  1  0  0  0  0
  5 35  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  2  0  0  0  0
  8 29  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 50  1  0  0  0  0
 12 33  2  3  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 29  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 51  1  0  0  0  0
 33 53  1  0  0  0  0
 34 37  1  0  0  0  0
 34 52  1  0  0  0  0
 36 37  2  0  0  0  0
 36 54  1  0  0  0  0
 37 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4467814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
928

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBkAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAEAB0AAAHwYYAAAADArF2DSxwYNiAAisAjVzdACTEIFlDxAbiBEgZtgIILrh35GEIYhgnADoyUcYiMCOgABAAAAQAAAAAIAAACAAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(4-chlorophenyl)-1-oxo-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyleneamino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(4-chlorophenyl)-1-oxo-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl]thio]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[[2-(4-chlorophenyl)-1-oxo-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(4-chlorophenyl)-1-oxidanylidene-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(4-chlorophenyl)-1-keto-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl]thio]-N-[[2-(trifluoromethyl)benzylidene]amino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18ClF3N4O2S2/c26-15-8-10-16(11-9-15)33-23(35)21-17-5-3-7-19(17)37-22(21)31-24(33)36-13-20(34)32-30-12-14-4-1-2-6-18(14)25(27,28)29/h1-2,4,6,8-12H,3,5,7,13H2,(H,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
AQHHHQGZKWUZTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
562.05118

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18ClF3N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
563.01423

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)NN=CC4=CC=CC=C4C(F)(F)F)C5=CC=C(C=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)NN=CC4=CC=CC=C4C(F)(F)F)C5=CC=C(C=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.05118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  21  8
12  33  1
13  17  8
13  18  8
18  19  8
18  20  8
2  17  8
2  19  8
22  23  8
22  24  8
23  26  8
24  27  8
26  28  8
27  28  8
30  31  8
30  32  8
31  34  8
32  36  8
34  37  8
36  37  8
9  20  8
9  21  8

$$$$