
 MLS000674842

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.6536   -0.3753   -4.1805 C   0  0  0  0  0
    5.2846   -0.1710   -2.8204 C   0  0  0  0  0
    6.5794    0.6112   -2.6595 C   0  0  0  0  0
    5.2646    1.2602   -2.2853 C   0  0  0  0  0
    4.9866    1.6138   -0.8576 C   0  0  0  0  0
    4.8135    0.7318   -0.0226 O   0  0  0  0  0
    4.8974    2.9715   -0.5308 N   0  0  0  0  0
    4.1793    3.2666    0.7145 C   0  0  0  0  0
    4.2585    4.7306    1.1712 C   0  0  0  0  0
    4.0262    5.7252    0.1025 N   0  0  0  0  0
    5.0206    5.4639   -0.9589 C   0  0  0  0  0
    4.9763    4.0355   -1.5376 C   0  0  0  0  0
    2.6561    5.6845   -0.4455 C   0  0  0  0  0
    1.5644    5.9455    0.5684 C   0  0  0  0  0
    0.5833    4.9729    0.8173 C   0  0  0  0  0
   -0.4328    5.2122    1.7426 C   0  0  0  0  0
   -0.4825    6.4261    2.4257 C   0  0  0  0  0
    0.4856    7.4001    2.1845 C   0  0  0  0  0
    1.5034    7.1626    1.2606 C   0  0  0  0  0
    7.3074    1.1029   -3.8399 C   0  0  0  0  0
    8.1539    0.4134   -4.6200 C   0  0  0  0  0
    8.5253   -1.2463   -4.3330 Cl  0  0  0  0  0
    8.9115    1.1815   -5.9703 Cl  0  0  0  0  0
    5.0851   -1.3581   -1.9071 C   0  0  0  0  0
    4.7511    0.5026   -4.8280 H   0  0  0  0  0
    3.5831   -0.5808   -4.0685 H   0  0  0  0  0
    5.1134   -1.2260   -4.6934 H   0  0  0  0  0
    7.2320    0.3350   -1.8331 H   0  0  0  0  0
    4.8338    1.9652   -2.9890 H   0  0  0  0  0
    4.5669    2.6212    1.5118 H   0  0  0  0  0
    3.1330    2.9794    0.5544 H   0  0  0  0  0
    3.5781    4.8924    2.0149 H   0  0  0  0  0
    5.2609    4.9116    1.5830 H   0  0  0  0  0
    4.9081    6.1935   -1.7702 H   0  0  0  0  0
    6.0209    5.6433   -0.5421 H   0  0  0  0  0
    4.1068    3.9297   -2.1962 H   0  0  0  0  0
    5.8702    3.8685   -2.1493 H   0  0  0  0  0
    2.4478    4.7334   -0.9493 H   0  0  0  0  0
    2.5605    6.4578   -1.2198 H   0  0  0  0  0
    0.6033    4.0196    0.2928 H   0  0  0  0  0
   -1.1875    4.4524    1.9300 H   0  0  0  0  0
   -1.2749    6.6102    3.1466 H   0  0  0  0  0
    0.4481    8.3448    2.7187 H   0  0  0  0  0
    2.2587    7.9254    1.0838 H   0  0  0  0  0
    7.1396    2.1488   -4.0897 H   0  0  0  0  0
    5.7548   -1.3424   -1.0415 H   0  0  0  0  0
    5.2858   -2.2906   -2.4461 H   0  0  0  0  0
    4.0503   -1.3930   -1.5497 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
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  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
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 11 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
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 14 19  1  0  0  0
 15 16  1  0  0  0
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 24 48  1  0  0  0
M  END

>  <Chemical Name>
MLS000674842

>  <PubChem CID>
2935972

>  <Formula>
C19H24Cl2N2O

>  <Molecular Weight>
367.314000

>  <IUPAC Name>
(4-benzylpiperazin-1-yl)-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1(C(C1C(=O)N2CCN(CC2)CC3=CC=CC=C3)C=C(Cl)Cl)C

>  <Isomeric SMILES>
CC1(C(C1C(=O)N2CCN(CC2)CC3=CC=CC=C3)C=C(Cl)Cl)C

>  <InChI Std. ID>
InChI=1S/C19H24Cl2N2O/c1-19(2)15(12-16(20)21)17(19)18(24)23-10-8-22(9-11-23)13-14-6-4-3-5-7-14/h3-7,12,15,17H,8-11,13H2,1-2H3

>  <InChI Key>
JSUMINOYTNFNDX-UHFFFAOYSA-N

