
 CHEMBL135295

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.5297    1.4317   -0.0338 C   0  0  0  0  0
   -0.9755    1.0665    0.0711 C   0  0  0  0  0
   -1.2800   -0.0488   -0.8540 N   0  0  0  0  0
   -0.4171   -1.2235   -0.6320 C   0  0  0  0  0
    1.0698   -0.8040   -0.7304 C   0  0  0  0  0
    1.4770    0.3006    0.1754 N   0  0  0  0  0
    1.4994   -0.0824    1.5987 C   0  0  0  0  0
    2.5751   -1.1176    1.9358 C   0  0  0  0  0
    2.6571   -1.3136    3.4401 C   0  0  0  0  0
    1.7178   -1.0068    4.1744 O   0  0  0  0  0
    3.8800   -1.9014    3.9977 C   0  0  0  0  0
    4.1614   -1.8558    5.3524 C   0  0  0  0  0
    5.6540   -2.5840    5.7507 S   0  0  0  0  0
    5.9450   -2.9996    4.1201 C   0  0  0  0  0
    4.9278   -2.5812    3.2897 C   0  0  0  0  0
   -2.6636   -0.2737   -1.0261 C   0  0  0  0  0
   -3.3168   -1.3384   -0.3853 C   0  0  0  0  0
   -4.6850   -1.5594   -0.5506 C   0  0  0  0  0
   -5.4324   -0.7084   -1.3567 C   0  0  0  0  0
   -4.8258    0.3677   -2.0161 C   0  0  0  0  0
   -5.5945    1.2179   -2.8297 C   0  0  0  0  0
   -5.0082    2.2828   -3.5127 C   0  0  0  0  0
   -3.6422    2.5008   -3.4039 C   0  0  0  0  0
   -2.8677    1.6602   -2.6025 C   0  0  0  0  0
   -3.4323    0.5904   -1.8692 C   0  0  0  0  0
    0.7177    1.8383   -1.0371 H   0  0  0  0  0
    0.7598    2.2487    0.6610 H   0  0  0  0  0
   -1.5589    1.9629   -0.1670 H   0  0  0  0  0
   -1.2292    0.7831    1.1002 H   0  0  0  0  0
   -0.6013   -1.6710    0.3520 H   0  0  0  0  0
   -0.6141   -1.9857   -1.3953 H   0  0  0  0  0
    1.7103   -1.6803   -0.5868 H   0  0  0  0  0
    1.2656   -0.4736   -1.7597 H   0  0  0  0  0
    0.5216   -0.4425    1.9383 H   0  0  0  0  0
    1.7171    0.8184    2.1891 H   0  0  0  0  0
    3.5450   -0.7658    1.5661 H   0  0  0  0  0
    2.3524   -2.0900    1.4849 H   0  0  0  0  0
    3.5550   -1.4092    6.1310 H   0  0  0  0  0
    6.8473   -3.5305    3.8487 H   0  0  0  0  0
    4.9400   -2.7640    2.2217 H   0  0  0  0  0
   -2.7775   -2.0132    0.2727 H   0  0  0  0  0
   -5.1656   -2.3927   -0.0463 H   0  0  0  0  0
   -6.4975   -0.8967   -1.4716 H   0  0  0  0  0
   -6.6644    1.0528   -2.9412 H   0  0  0  0  0
   -5.6170    2.9310   -4.1364 H   0  0  0  0  0
   -3.1726    3.3185   -3.9438 H   0  0  0  0  0
   -1.7953    1.8382   -2.5567 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL135295

>  <PubChem CID>
11792177

>  <Formula>
C21H22N2OS

>  <Molecular Weight>
350.480000

>  <IUPAC Name>
3-(4-naphthalen-1-ylpiperazin-1-yl)-1-thiophen-3-ylpropan-1-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCC(=O)C2=CSC=C2)C3=CC=CC4=CC=CC=C43

>  <Isomeric SMILES>
C1CN(CCN1CCC(=O)C2=CSC=C2)C3=CC=CC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C21H22N2OS/c24-21(18-9-15-25-16-18)8-10-22-11-13-23(14-12-22)20-7-3-5-17-4-1-2-6-19(17)20/h1-7,9,15-16H,8,10-14H2

>  <InChI Key>
AEEDQVJYSPEPSO-UHFFFAOYSA-N

