
 CHEMBL317209

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.6916    3.6083    0.5127 C   0  0  0  0  0
    2.1055    3.3730    0.3429 N   0  0  0  0  0
    2.7049    3.2933   -0.8798 C   0  0  0  0  0
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    2.9936    3.2912    1.3771 C   0  0  0  0  0
    2.7265    3.3627    2.5670 O   0  0  0  0  0
    6.7247    2.2836    0.9325 C   0  0  0  0  0
    7.7010    1.2128    1.4061 C   0  0  0  0  0
    7.5127    0.9497    2.8283 N   0  0  0  0  0
    6.1543    0.5352    3.1721 C   0  0  0  0  0
    5.1438    1.6026    2.7417 C   0  0  0  0  0
    8.6511    0.7447    3.6094 C   0  0  0  0  0
    9.7911    0.7530    3.1462 O   0  0  0  0  0
    8.5312    0.5303    5.0750 C   0  0  0  0  0
    7.6778    1.3030    5.8706 C   0  0  0  0  0
    7.5986    1.0822    7.2554 C   0  0  0  0  0
    8.4483    0.1280    7.8428 C   0  0  0  0  0
    9.3544   -0.6132    7.0662 C   0  0  0  0  0
    9.3820   -0.4055    5.6782 C   0  0  0  0  0
   10.3028   -1.6071    7.6957 C   0  0  0  0  0
   10.1702   -2.8557    7.1710 F   0  0  0  0  0
   11.6074   -1.2610    7.5258 F   0  0  0  0  0
   10.1244   -1.7455    9.0389 F   0  0  0  0  0
    6.6400    1.8804    8.1083 C   0  0  0  0  0
    6.0930    1.1422    9.1131 F   0  0  0  0  0
    7.2386    2.9460    8.7033 F   0  0  0  0  0
    5.5897    2.3806    7.4006 F   0  0  0  0  0
    3.6589    0.0353    0.7415 C   0  0  0  0  0
    3.3072   -1.0750   -0.2137 C   0  0  0  0  0
    4.1210   -2.0717   -0.7176 C   0  0  0  0  0
    3.4243   -2.9452   -1.6017 C   0  0  0  0  0
    2.1002   -2.5938   -1.7374 C   0  0  0  0  0
    1.6987   -1.2271   -0.7937 S   0  0  0  0  0
    0.5116    4.6843    0.4275 H   0  0  0  0  0
    0.3596    3.2655    1.4961 H   0  0  0  0  0
    0.1305    3.0949   -0.2733 H   0  0  0  0  0
    4.7693    3.7003   -1.2641 H   0  0  0  0  0
    3.7143    1.0646   -1.6013 H   0  0  0  0  0
    5.3962    1.5168   -1.6152 H   0  0  0  0  0
    4.9016    4.1129    1.0260 H   0  0  0  0  0
    6.8987    2.4751   -0.1329 H   0  0  0  0  0
    6.9768    3.2217    1.4480 H   0  0  0  0  0
    7.5593    0.2713    0.8629 H   0  0  0  0  0
    8.7228    1.5527    1.2061 H   0  0  0  0  0
    6.0418    0.3216    4.2348 H   0  0  0  0  0
    5.9717   -0.4156    2.6586 H   0  0  0  0  0
    4.1398    1.2796    3.0355 H   0  0  0  0  0
    5.3455    2.5183    3.3148 H   0  0  0  0  0
    7.0690    2.0823    5.4140 H   0  0  0  0  0
    8.4089   -0.0302    8.9227 H   0  0  0  0  0
   10.0858   -0.9651    5.0602 H   0  0  0  0  0
    2.7797    0.6526    0.9519 H   0  0  0  0  0
    3.9203   -0.4679    1.6787 H   0  0  0  0  0
    5.1723   -2.1592   -0.4695 H   0  0  0  0  0
    3.8722   -3.7873   -2.1148 H   0  0  0  0  0
    1.3451   -3.0755   -2.3434 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8 12  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 37 38  1  0  0  0
 37 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL317209

>  <PubChem CID>
44334489

>  <Formula>
C25H23F6N3O3S

>  <Molecular Weight>
559.527000

>  <IUPAC Name>
1'-[3,5-bis(trifluoromethyl)benzoyl]-2-methyl-5-(thiophen-2-ylmethyl)spiro[6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-dione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CN1C(=O)C2CN(C3(C2C1=O)CCN(CC3)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)CC5=CC=CS5

>  <Isomeric SMILES>
CN1C(=O)C2CN(C3(C2C1=O)CCN(CC3)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)CC5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C25H23F6N3O3S/c1-32-21(36)18-13-34(12-17-3-2-8-38-17)23(19(18)22(32)37)4-6-33(7-5-23)20(35)14-9-15(24(26,27)28)11-16(10-14)25(29,30)31/h2-3,8-11,18-19H,4-7,12-13H2,1H3

>  <InChI Key>
AMSYJCKYQVDRSP-UHFFFAOYSA-N

