
 CHEMBL293539

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.7867    1.9203   -2.7073 C   0  0  0  0  0
   -0.4880    2.4483   -3.2843 C   0  0  0  0  0
    0.5275    2.1253   -2.1965 C   0  0  0  0  0
    0.0709    0.7704   -1.5984 C   0  0  0  0  0
   -1.3810    0.5803   -2.1095 C   0  0  0  0  0
    0.1021    0.7798   -0.0712 C   0  0  0  0  0
    1.5034    0.8454    0.4916 C   0  0  0  0  0
    1.7092    1.4262    1.5577 O   0  0  0  0  0
    2.4958    0.1835   -0.2222 N   0  0  0  0  0
    2.3545   -0.3210   -1.5114 C   0  0  0  0  0
    3.3036   -0.7338   -2.1790 O   0  0  0  0  0
    0.9493   -0.3891   -2.0663 C   0  0  0  0  0
    3.8397    0.1540    0.3602 C   0  0  0  0  0
    4.6988    1.3607   -0.0736 C   0  0  0  0  0
    6.0628    1.3683    0.4973 N   0  0  0  0  0
    6.8991    0.2346    0.0323 C   0  0  0  0  0
    7.2789    0.2738   -1.4667 C   0  0  0  0  0
    7.9499    1.5559   -1.7939 N   0  0  0  0  0
    7.1916    2.7444   -1.3474 C   0  0  0  0  0
    6.7835    2.6197    0.1435 C   0  0  0  0  0
    8.4557    1.5605   -3.1130 C   0  0  0  0  0
    9.6551    0.8801   -3.4449 C   0  0  0  0  0
   10.1341    0.8400   -4.7626 C   0  0  0  0  0
    9.4353    1.4850   -5.7781 C   0  0  0  0  0
    8.2704    2.1672   -5.4677 C   0  0  0  0  0
    7.7809    2.2091   -4.1621 C   0  0  0  0  0
    7.5933    2.7915   -6.4396 F   0  0  0  0  0
   10.6277    0.1023   -2.2364 Cl  0  0  0  0  0
   -2.5690    1.8160   -3.4643 H   0  0  0  0  0
   -2.1564    2.5900   -1.9214 H   0  0  0  0  0
   -0.2369    1.9172   -4.2097 H   0  0  0  0  0
   -0.5343    3.5189   -3.5042 H   0  0  0  0  0
    1.5436    2.1038   -2.6038 H   0  0  0  0  0
    0.4987    2.9170   -1.4378 H   0  0  0  0  0
   -2.0788    0.2738   -1.3233 H   0  0  0  0  0
   -1.4225   -0.1859   -2.8933 H   0  0  0  0  0
   -0.4630    1.6380    0.3141 H   0  0  0  0  0
   -0.3645   -0.1261    0.3359 H   0  0  0  0  0
    1.0158   -0.3944   -3.1619 H   0  0  0  0  0
    0.5247   -1.3532   -1.7581 H   0  0  0  0  0
    4.3105   -0.7864    0.0514 H   0  0  0  0  0
    3.7647    0.1270    1.4547 H   0  0  0  0  0
    4.1799    2.2673    0.2633 H   0  0  0  0  0
    4.7189    1.4168   -1.1671 H   0  0  0  0  0
    6.4268   -0.7233    0.2696 H   0  0  0  0  0
    7.8260    0.2428    0.6239 H   0  0  0  0  0
    7.9320   -0.5817   -1.6672 H   0  0  0  0  0
    6.3837    0.1472   -2.0877 H   0  0  0  0  0
    7.8132    3.6413   -1.4641 H   0  0  0  0  0
    6.2830    2.8834   -1.9442 H   0  0  0  0  0
    7.6910    2.6702    0.7595 H   0  0  0  0  0
    6.1831    3.4915    0.4329 H   0  0  0  0  0
   11.0548    0.3111   -4.9954 H   0  0  0  0  0
    9.7921    1.4633   -6.8025 H   0  0  0  0  0
    6.8493    2.7384   -4.0017 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293539

>  <PubChem CID>
9844321

>  <Formula>
C21H27ClFN3O2

>  <Molecular Weight>
407.914000

>  <IUPAC Name>
8-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCN3CCN(CC3)C4=C(C=CC(=C4)F)Cl

>  <Isomeric SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCN3CCN(CC3)C4=C(C=CC(=C4)F)Cl

>  <InChI Std. ID>
InChI=1S/C21H27ClFN3O2/c22-17-4-3-16(23)13-18(17)25-10-7-24(8-11-25)9-12-26-19(27)14-21(15-20(26)28)5-1-2-6-21/h3-4,13H,1-2,5-12,14-15H2

>  <InChI Key>
BQIVUTQNTYCGLI-UHFFFAOYSA-N

