
 CHEMBL559445

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.0421    1.5020    0.9002 C   0  0  0  0  0
    3.5381    1.4785    1.1737 C   0  0  0  0  0
    4.2525    0.5175    0.2244 C   0  0  0  0  0
    5.7681    0.4500    0.4545 C   0  0  0  0  0
    6.4793    1.7272    0.2912 N   0  0  0  0  0
    7.8937    1.5687    0.6561 C   0  0  0  0  0
    8.7161    2.3568   -0.3543 C   0  0  0  0  0
    9.9807    1.6440   -0.8105 C   0  0  0  0  0
    9.4838    0.6335   -1.8453 C   0  0  0  0  0
    8.3102    1.2771   -2.4339 N   0  0  0  0  0
    7.8561    2.4127   -1.6101 C   0  0  0  0  0
    6.4265    2.2403   -1.0929 C   0  0  0  0  0
    7.9575    1.0945   -3.7548 C   0  0  0  0  0
    7.2257    2.0449   -4.4759 C   0  0  0  0  0
    6.8973    1.8693   -5.8312 C   0  0  0  0  0
    7.2552    0.7105   -6.5326 C   0  0  0  0  0
    7.9510   -0.2639   -5.8035 C   0  0  0  0  0
    8.2951   -0.0713   -4.4530 C   0  0  0  0  0
    6.9155    0.5293   -7.9658 C   0  0  0  0  0
    5.7350    1.0642   -8.5166 C   0  0  0  0  0
    5.4167    0.9055   -9.8720 C   0  0  0  0  0
    6.2698    0.1917  -10.7136 C   0  0  0  0  0
    7.4443   -0.3524  -10.1935 C   0  0  0  0  0
    7.7627   -0.1785   -8.8396 C   0  0  0  0  0
    5.9418    0.0181  -12.0981 C   0  0  0  0  0
    5.6750   -0.1235  -13.2193 N   0  0  0  0  0
    1.5402    2.1867    1.5905 H   0  0  0  0  0
    1.6034    0.5070    1.0272 H   0  0  0  0  0
    1.8377    1.8388   -0.1215 H   0  0  0  0  0
    3.7113    1.1720    2.2118 H   0  0  0  0  0
    3.9345    2.4934    1.0617 H   0  0  0  0  0
    4.0323    0.7896   -0.8138 H   0  0  0  0  0
    3.8450   -0.4920    0.3661 H   0  0  0  0  0
    6.1897   -0.3084   -0.2189 H   0  0  0  0  0
    5.9297    0.0868    1.4783 H   0  0  0  0  0
    8.2033    0.5167    0.6792 H   0  0  0  0  0
    8.0575    1.9637    1.6656 H   0  0  0  0  0
    8.9242    3.3614    0.0316 H   0  0  0  0  0
   10.6501    2.3632   -1.2984 H   0  0  0  0  0
   10.5323    1.1675    0.0053 H   0  0  0  0  0
   10.2782    0.4280   -2.5710 H   0  0  0  0  0
    9.1884   -0.3077   -1.3681 H   0  0  0  0  0
    8.0106    3.3654   -2.1294 H   0  0  0  0  0
    5.9459    3.2251   -1.0489 H   0  0  0  0  0
    5.8272    1.6247   -1.7713 H   0  0  0  0  0
    6.9080    2.9727   -4.0101 H   0  0  0  0  0
    6.3666    2.6778   -6.3286 H   0  0  0  0  0
    8.2326   -1.2066   -6.2672 H   0  0  0  0  0
    8.8226   -0.8766   -3.9481 H   0  0  0  0  0
    5.0318    1.6091   -7.8893 H   0  0  0  0  0
    4.4963    1.3407  -10.2571 H   0  0  0  0  0
    8.1249   -0.9118  -10.8328 H   0  0  0  0  0
    8.6999   -0.5980   -8.4782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
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 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
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 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL559445

>  <PubChem CID>
24743990

>  <Formula>
C23H27N3

>  <Molecular Weight>
345.490000

>  <IUPAC Name>
4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1CC2CCN(C2C1)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
CCCCN1C[C@H]2CCN([C@H]2C1)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C23H27N3/c1-2-3-13-25-16-21-12-14-26(23(21)17-25)22-10-8-20(9-11-22)19-6-4-18(15-24)5-7-19/h4-11,21,23H,2-3,12-14,16-17H2,1H3/t21-,23+/m1/s1

>  <InChI Key>
AVRQZFFARCUFNZ-GGAORHGYSA-N

