
 CHEMBL1214659

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5669    0.7524   -3.7134 C   0  0  0  0  0
    6.1220    0.5388   -2.3579 N   0  0  0  0  0
    5.4898    1.4331   -1.5533 C   0  0  0  0  0
    5.2485    0.7555   -0.3855 C   0  0  0  0  0
    5.7533   -0.5573   -0.5634 C   0  0  0  0  0
    6.3127   -0.6633   -1.7902 N   0  0  0  0  0
    5.7660   -1.6616    0.4183 C   0  0  0  0  0
    5.8928   -1.4247    1.6214 O   0  0  0  0  0
    5.6240   -2.9907   -0.0370 N   0  0  0  0  0
    4.9226   -3.3126   -1.2880 C   0  0  0  0  0
    5.1164   -4.7749   -1.7260 C   0  0  0  0  0
    4.8196   -5.7747   -0.6788 N   0  0  0  0  0
    5.6854   -5.4596    0.4824 C   0  0  0  0  0
    5.5627   -4.0152    1.0095 C   0  0  0  0  0
    3.3981   -5.8018   -0.2805 C   0  0  0  0  0
    2.4393   -6.2143   -1.4115 C   0  0  0  0  0
    1.0067   -6.2325   -0.9376 C   0  0  0  0  0
    0.2509   -5.0519   -0.9293 C   0  0  0  0  0
   -1.0651   -5.0372   -0.4873 C   0  0  0  0  0
   -1.6325   -6.2217   -0.0404 C   0  0  0  0  0
   -0.9039   -7.4082   -0.0265 C   0  0  0  0  0
    0.4182   -7.4157   -0.4738 C   0  0  0  0  0
   -2.9011   -6.2241    0.3891 F   0  0  0  0  0
    0.8060   -3.9055   -1.3503 F   0  0  0  0  0
    4.3739    1.4431    1.1201 Br  0  0  0  0  0
    6.3686    1.7879   -4.0045 H   0  0  0  0  0
    6.0172    0.0693   -4.3664 H   0  0  0  0  0
    7.6405    0.5491   -3.7618 H   0  0  0  0  0
    5.2680    2.4428   -1.8657 H   0  0  0  0  0
    5.2570   -2.6812   -2.1090 H   0  0  0  0  0
    3.8604   -3.0892   -1.1315 H   0  0  0  0  0
    4.5379   -4.9721   -2.6342 H   0  0  0  0  0
    6.1637   -4.9091   -2.0300 H   0  0  0  0  0
    5.4978   -6.1682    1.2978 H   0  0  0  0  0
    6.7270   -5.6316    0.1799 H   0  0  0  0  0
    4.6133   -3.8841    1.5421 H   0  0  0  0  0
    6.3646   -3.8319    1.7341 H   0  0  0  0  0
    3.0758   -4.8400    0.1362 H   0  0  0  0  0
    3.2868   -6.5348    0.5310 H   0  0  0  0  0
    2.7159   -7.2028   -1.7995 H   0  0  0  0  0
    2.5041   -5.5248   -2.2598 H   0  0  0  0  0
   -1.6383   -4.1183   -0.4898 H   0  0  0  0  0
   -1.3725   -8.3202    0.3337 H   0  0  0  0  0
    0.9840   -8.3450   -0.4575 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
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 11 33  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 15 39  1  0  0  0
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 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
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 18 24  1  0  0  0
 19 20  2  0  0  0
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 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1214659

>  <PubChem CID>
24811959

>  <Formula>
C17H19BrF2N4O

>  <Molecular Weight>
413.267000

>  <IUPAC Name>
(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=C(C(=N1)C(=O)N2CCN(CC2)CCC3=C(C=C(C=C3)F)F)Br

>  <Isomeric SMILES>
CN1C=C(C(=N1)C(=O)N2CCN(CC2)CCC3=C(C=C(C=C3)F)F)Br

>  <InChI Std. ID>
InChI=1S/C17H19BrF2N4O/c1-22-11-14(18)16(21-22)17(25)24-8-6-23(7-9-24)5-4-12-2-3-13(19)10-15(12)20/h2-3,10-11H,4-9H2,1H3

>  <InChI Key>
AIIXEXZEELKXDV-UHFFFAOYSA-N

