
 CHEMBL3560331

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.2071    1.1388   -1.3711 C   0  0  0  0  0
    2.3111    0.5661   -2.8026 C   0  0  0  0  0
    2.7898   -0.8247   -2.8471 N   0  0  0  0  0
    2.2491   -1.7102   -1.8109 C   0  0  0  0  0
    2.1987   -1.0546   -0.4228 C   0  0  0  0  0
    1.5325    0.2655   -0.3890 N   0  0  0  0  0
    0.0847    0.1951   -0.6518 C   0  0  0  0  0
   -0.6778   -0.6453    0.3520 C   0  0  0  0  0
   -1.4019   -1.7710   -0.0710 C   0  0  0  0  0
   -2.0939   -2.5561    0.8533 C   0  0  0  0  0
   -2.0686   -2.2187    2.2048 C   0  0  0  0  0
   -1.3593   -1.1016    2.6402 C   0  0  0  0  0
   -0.6672   -0.3159    1.7159 C   0  0  0  0  0
   -2.9168   -3.1913    3.3431 Cl  0  0  0  0  0
    3.2192   -1.4575   -4.0101 C   0  0  0  0  0
    3.2106   -2.6809   -4.1419 O   0  0  0  0  0
    3.7286   -0.5985   -5.1115 C   0  0  0  0  0
    3.8966   -1.1171   -6.3362 C   0  0  0  0  0
    4.4463   -0.3069   -7.4198 C   0  0  0  0  0
    5.8296   -0.1289   -7.5339 C   0  0  0  0  0
    6.3529    0.6799   -8.5454 C   0  0  0  0  0
    5.4907    1.3104   -9.4406 C   0  0  0  0  0
    4.1107    1.1349   -9.3377 C   0  0  0  0  0
    3.5883    0.3248   -8.3263 C   0  0  0  0  0
    6.1956    2.4173  -10.8009 Br  0  0  0  0  0
    3.2247    1.3290   -1.0035 H   0  0  0  0  0
    1.7208    2.1217   -1.4026 H   0  0  0  0  0
    2.9695    1.2197   -3.3781 H   0  0  0  0  0
    1.3321    0.5833   -3.2957 H   0  0  0  0  0
    1.2480   -2.0199   -2.1327 H   0  0  0  0  0
    2.8627   -2.6167   -1.7507 H   0  0  0  0  0
    1.7465   -1.7456    0.2968 H   0  0  0  0  0
    3.2294   -0.9145   -0.0690 H   0  0  0  0  0
   -0.1266   -0.1659   -1.6651 H   0  0  0  0  0
   -0.3388    1.2071   -0.5997 H   0  0  0  0  0
   -1.4260   -2.0494   -1.1223 H   0  0  0  0  0
   -2.6460   -3.4287    0.5139 H   0  0  0  0  0
   -1.3355   -0.8402    3.6946 H   0  0  0  0  0
   -0.1029    0.5485    2.0611 H   0  0  0  0  0
    4.0176    0.4193   -4.9019 H   0  0  0  0  0
    3.6450   -2.1491   -6.5703 H   0  0  0  0  0
    6.5070   -0.6174   -6.8365 H   0  0  0  0  0
    7.4287    0.8121   -8.6234 H   0  0  0  0  0
    3.4354    1.6245  -10.0347 H   0  0  0  0  0
    2.5122    0.1954   -8.2486 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
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  3  4  1  0  0  0
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  8  9  2  0  0  0
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  9 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560331

>  <PubChem CID>
73169083

>  <Formula>
C20H20BrClN2O

>  <Molecular Weight>
419.747000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H20BrClN2O/c21-18-6-1-16(2-7-18)5-10-20(25)24-13-11-23(12-14-24)15-17-3-8-19(22)9-4-17/h1-10H,11-15H2/b10-5+

>  <InChI Key>
NXTNVQJKGHAGAX-BJMVGYQFSA-N

