
 CHEMBL3561045

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.7565   -1.1385   -2.0665 C   0  0  0  0  0
    0.3050   -1.6417   -2.0415 C   0  0  0  0  0
    0.2246   -3.0414   -1.5654 N   0  0  0  0  0
    0.9666   -3.3129   -0.3181 C   0  0  0  0  0
    2.3968   -2.7457   -0.3493 C   0  0  0  0  0
    2.3710   -1.3351   -0.7514 N   0  0  0  0  0
    2.3536   -0.2646    0.1360 C   0  0  0  0  0
    1.9765    0.8542   -0.2151 O   0  0  0  0  0
    2.8521   -0.5250    1.5498 C   0  0  0  0  0
    2.6881    0.6831    2.4781 C   0  0  0  0  0
    1.2210    0.8965    2.8695 C   0  0  0  0  0
    1.0425    2.0316    3.8465 C   0  0  0  0  0
    0.9102    3.3480    3.3844 C   0  0  0  0  0
    0.7162    4.3980    4.2844 C   0  0  0  0  0
    0.6616    4.1339    5.6519 C   0  0  0  0  0
    0.8085    2.8330    6.1268 C   0  0  0  0  0
    1.0022    1.7840    5.2258 C   0  0  0  0  0
    0.3803    5.5512    6.8709 Br  0  0  0  0  0
   -0.8706   -3.8731   -1.8212 C   0  0  0  0  0
   -1.1927   -4.7941   -1.0718 O   0  0  0  0  0
   -1.6825   -3.6767   -3.0477 C   0  0  0  0  0
   -1.0861   -3.4918   -4.3001 C   0  0  0  0  0
   -1.8842   -3.3401   -5.4378 C   0  0  0  0  0
   -3.2729   -3.4115   -5.3259 C   0  0  0  0  0
   -3.8733   -3.6413   -4.0890 C   0  0  0  0  0
   -3.0763   -3.7791   -2.9477 C   0  0  0  0  0
   -4.2522   -3.2299   -6.7289 Cl  0  0  0  0  0
    2.3436   -1.7121   -2.7935 H   0  0  0  0  0
    1.7909   -0.0878   -2.3678 H   0  0  0  0  0
   -0.1407   -1.5209   -3.0282 H   0  0  0  0  0
   -0.2946   -1.0415   -1.3454 H   0  0  0  0  0
    0.3946   -2.8540    0.4980 H   0  0  0  0  0
    1.0056   -4.3918   -0.1333 H   0  0  0  0  0
    2.8862   -2.8860    0.6166 H   0  0  0  0  0
    2.9924   -3.2841   -1.0962 H   0  0  0  0  0
    3.9163   -0.7780    1.4799 H   0  0  0  0  0
    2.3168   -1.3741    1.9847 H   0  0  0  0  0
    3.0931    1.5882    2.0083 H   0  0  0  0  0
    3.2821    0.5092    3.3844 H   0  0  0  0  0
    0.8172   -0.0234    3.3117 H   0  0  0  0  0
    0.6047    1.0929    1.9842 H   0  0  0  0  0
    0.9481    3.5598    2.3168 H   0  0  0  0  0
    0.6043    5.4115    3.9095 H   0  0  0  0  0
    0.7684    2.6234    7.1921 H   0  0  0  0  0
    1.1110    0.7708    5.6055 H   0  0  0  0  0
   -0.0041   -3.4731   -4.3991 H   0  0  0  0  0
   -1.4196   -3.1781   -6.4071 H   0  0  0  0  0
   -4.9538   -3.7223   -4.0048 H   0  0  0  0  0
   -3.5429   -3.9764   -1.9842 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561045

>  <PubChem CID>
73330405

>  <Formula>
C21H22BrClN2O2

>  <Molecular Weight>
449.773000

>  <IUPAC Name>
4-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]butan-1-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1C(=O)CCCC2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CCN1C(=O)CCCC2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H22BrClN2O2/c22-18-8-4-16(5-9-18)2-1-3-20(26)24-12-14-25(15-13-24)21(27)17-6-10-19(23)11-7-17/h4-11H,1-3,12-15H2

>  <InChI Key>
JEOQLLGDGDNITD-UHFFFAOYSA-N

