
 SCHEMBL4379186

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.3678   -0.2241    0.5983 C   0  0  0  0  0
    4.1703   -0.4590    1.1438 C   0  0  0  0  0
    3.6380   -1.8645    1.2775 C   0  0  0  0  0
    3.5003   -2.5360   -0.0335 N   0  0  0  0  0
    2.5143   -1.8350   -0.8926 C   0  0  0  0  0
    2.3846   -2.5426   -2.2431 C   0  0  0  0  0
    2.0311   -3.9331   -1.9965 N   0  0  0  0  0
    2.9604   -4.6806   -1.1591 C   0  0  0  0  0
    3.0951   -3.9464    0.1792 C   0  0  0  0  0
    0.8686   -4.4752   -2.4988 C   0  0  0  0  0
    0.1186   -3.7806   -3.1724 O   0  0  0  0  0
    0.4788   -5.9219   -2.2303 C   0  0  0  0  0
   -0.8609   -6.3531   -2.8634 C   0  0  0  0  0
   -0.8745   -6.3365   -4.3815 C   0  0  0  0  0
    0.1313   -5.9982   -4.9907 O   0  0  0  0  0
   -2.0939   -6.7306   -5.1481 C   0  0  0  0  0
   -2.0884   -6.6703   -6.5561 C   0  0  0  0  0
   -3.2220   -7.0366   -7.2872 C   0  0  0  0  0
   -4.3739   -7.4693   -6.6262 C   0  0  0  0  0
   -4.3939   -7.5343   -5.2307 C   0  0  0  0  0
   -3.2641   -7.1669   -4.4925 C   0  0  0  0  0
   -5.7935   -7.9309   -7.5476 Cl  0  0  0  0  0
    3.1989    0.8913    1.7180 Cl  0  0  0  0  0
    0.5198    0.9584   -2.5647 Cl  0  0  0  0  0
    5.7381    0.7922    0.5091 H   0  0  0  0  0
    5.9833   -1.0428    0.2391 H   0  0  0  0  0
    2.6552   -1.8409    1.8006 H   0  0  0  0  0
    4.3497   -2.4306    1.9191 H   0  0  0  0  0
    2.8374   -0.7902   -1.0886 H   0  0  0  0  0
    1.5170   -1.8093   -0.3973 H   0  0  0  0  0
    1.6416   -2.0046   -2.8691 H   0  0  0  0  0
    3.3611   -2.5047   -2.7746 H   0  0  0  0  0
    2.6561   -5.7271   -0.9666 H   0  0  0  0  0
    3.9531   -4.7119   -1.6599 H   0  0  0  0  0
    2.1174   -3.9912    0.7122 H   0  0  0  0  0
    3.8550   -4.4769    0.7947 H   0  0  0  0  0
    0.3828   -6.0525   -1.1306 H   0  0  0  0  0
    1.2767   -6.5990   -2.6054 H   0  0  0  0  0
   -1.6656   -5.6889   -2.4794 H   0  0  0  0  0
   -1.0734   -7.3919   -2.5310 H   0  0  0  0  0
   -1.2073   -6.3379   -7.0904 H   0  0  0  0  0
   -3.2036   -6.9840   -8.3684 H   0  0  0  0  0
   -5.2854   -7.8700   -4.7163 H   0  0  0  0  0
   -3.3099   -7.2284   -3.4140 H   0  0  0  0  0
    1.8307    1.2695   -2.8426 H   0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 23  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  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 22  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL4379186

>  <PubChem CID>
18456199

>  <Formula>
C17H21Cl3N2O2

>  <Molecular Weight>
391.717000

>  <IUPAC Name>
1-(4-chlorophenyl)-4-[4-(2-chloroprop-2-enyl)piperazin-1-yl]butane-1,4-dione;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C=C(CN1CCN(CC1)C(=O)CCC(=O)C2=CC=C(C=C2)Cl)Cl.Cl

>  <Isomeric SMILES>
C=C(CN1CCN(CC1)C(=O)CCC(=O)C2=CC=C(C=C2)Cl)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C17H20Cl2N2O2.ClH/c1-13(18)12-20-8-10-21(11-9-20)17(23)7-6-16(22)14-2-4-15(19)5-3-14;/h2-5H,1,6-12H2;1H

>  <InChI Key>
AIHKKTSTCWHIBE-UHFFFAOYSA-N

