
 CHEMBL110847

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.1791    0.9067    1.4889 C   0  0  0  0  0
    2.3460    0.5526    0.7564 O   0  0  0  0  0
    3.3136    1.5202    0.5978 C   0  0  0  0  0
    3.2703    2.7637    1.2479 C   0  0  0  0  0
    4.2545    3.7240    1.0196 C   0  0  0  0  0
    5.2894    3.4518    0.1367 C   0  0  0  0  0
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    4.3837    1.2108   -0.2877 C   0  0  0  0  0
    4.4792   -0.0645   -0.9073 N   0  0  0  0  0
    4.8074   -1.1236    0.0787 C   0  0  0  0  0
    4.8778   -2.5246   -0.5831 C   0  0  0  0  0
    5.7371   -2.6253   -1.7937 N   0  0  0  0  0
    5.2588   -1.5822   -2.7339 C   0  0  0  0  0
    5.2576   -0.1468   -2.1618 C   0  0  0  0  0
    7.1589   -2.4851   -1.4283 C   0  0  0  0  0
    8.1215   -2.7254   -2.6063 C   0  0  0  0  0
    9.6181   -2.6639   -2.2320 C   0  0  0  0  0
   10.0270   -3.7741   -1.2404 C   0  0  0  0  0
   11.5231   -3.7190   -0.8997 C   0  0  0  0  0
   11.8729   -2.3298   -0.4753 C   0  0  0  0  0
   11.1924   -1.1894   -0.8548 C   0  0  0  0  0
   10.0220   -1.2636   -1.7296 C   0  0  0  0  0
    9.4308   -0.2485   -2.0912 O   0  0  0  0  0
   11.7800   -0.0199   -0.2816 C   0  0  0  0  0
   12.8699   -0.3181    0.5078 C   0  0  0  0  0
   13.1911   -1.9998    0.5498 S   0  0  0  0  0
    0.4695    0.0792    1.4108 H   0  0  0  0  0
    0.6943    1.7966    1.0712 H   0  0  0  0  0
    1.4135    1.0447    2.5500 H   0  0  0  0  0
    2.4774    3.0174    1.9432 H   0  0  0  0  0
    4.2106    4.6835    1.5274 H   0  0  0  0  0
    6.0592    4.1940   -0.0491 H   0  0  0  0  0
    6.1970    2.0472   -1.1640 H   0  0  0  0  0
    4.0538   -1.1800    0.8698 H   0  0  0  0  0
    5.7663   -0.8977    0.5610 H   0  0  0  0  0
    5.1997   -3.2626    0.1625 H   0  0  0  0  0
    3.8606   -2.8264   -0.8694 H   0  0  0  0  0
    5.8349   -1.6076   -3.6649 H   0  0  0  0  0
    4.2329   -1.8425   -3.0318 H   0  0  0  0  0
    6.2978    0.1563   -2.0099 H   0  0  0  0  0
    4.8134    0.5231   -2.9097 H   0  0  0  0  0
    7.3713   -3.2404   -0.6628 H   0  0  0  0  0
    7.3679   -1.5139   -0.9683 H   0  0  0  0  0
    7.9420   -1.9800   -3.3890 H   0  0  0  0  0
    7.9091   -3.7047   -3.0520 H   0  0  0  0  0
   10.1902   -2.8165   -3.1584 H   0  0  0  0  0
    9.7872   -4.7588   -1.6593 H   0  0  0  0  0
    9.4629   -3.6732   -0.3049 H   0  0  0  0  0
   12.1179   -3.9919   -1.7788 H   0  0  0  0  0
   11.7418   -4.4448   -0.1085 H   0  0  0  0  0
   11.4146    0.9882   -0.4417 H   0  0  0  0  0
   13.4951    0.3688    1.0616 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
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 13 38  1  0  0  0
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 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
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 18 19  1  0  0  0
 18 47  1  0  0  0
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 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
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 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL110847

>  <PubChem CID>
10809188

>  <Formula>
C21H26N2O2S

>  <Molecular Weight>
370.511000

>  <IUPAC Name>
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCC3CCC4=C(C3=O)C=CS4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCC3CCC4=C(C3=O)C=CS4

>  <InChI Std. ID>
InChI=1S/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3

>  <InChI Key>
HIFLACAUPGVDAM-UHFFFAOYSA-N

