
 CHEMBL1270423

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.8201    1.3817   -0.4583 C   0  0  0  0  0
   -0.7238    1.2469   -0.3928 C   0  0  0  0  0
   -1.1348   -0.0340   -1.0081 N   0  0  0  0  0
   -0.4850   -1.1833   -0.3459 C   0  0  0  0  0
    1.0545   -1.0174   -0.4096 C   0  0  0  0  0
    1.5890    0.2561    0.1358 N   0  0  0  0  0
    1.5512    0.3167    1.6140 C   0  0  0  0  0
    2.5761   -0.6106    2.2971 C   0  0  0  0  0
    3.9325   -0.3630    1.8397 N   0  0  0  0  0
    4.7828    0.4863    2.5123 C   0  0  0  0  0
    4.4928    1.0249    3.5753 O   0  0  0  0  0
    6.1324    0.7043    1.9147 C   0  0  0  0  0
    6.3786    0.6013    0.5376 C   0  0  0  0  0
    7.6735    0.7930    0.0445 C   0  0  0  0  0
    8.7101    1.0951    0.9218 C   0  0  0  0  0
    8.4787    1.2200    2.2859 C   0  0  0  0  0
    7.1877    1.0296    2.7830 C   0  0  0  0  0
    9.9481    1.2733    0.4436 F   0  0  0  0  0
   -2.5309   -0.1682   -1.1209 C   0  0  0  0  0
   -3.2386    0.4870   -2.1412 C   0  0  0  0  0
   -4.6242    0.3000   -2.2451 C   0  0  0  0  0
   -5.2739   -0.5324   -1.3449 C   0  0  0  0  0
   -4.5112   -1.1471   -0.3721 C   0  0  0  0  0
   -3.1742   -0.9847   -0.2485 N   0  0  0  0  0
   -2.5818    1.3092   -3.1113 C   0  0  0  0  0
   -2.0904    2.0040   -3.9031 N   0  0  0  0  0
    1.1129    1.4557   -1.5142 H   0  0  0  0  0
    1.1257    2.3313   -0.0023 H   0  0  0  0  0
   -1.1610    2.1035   -0.9176 H   0  0  0  0  0
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   -0.8019   -1.2725    0.7013 H   0  0  0  0  0
   -0.7499   -2.1142   -0.8626 H   0  0  0  0  0
    1.5341   -1.8786    0.0668 H   0  0  0  0  0
    1.3574   -1.0681   -1.4643 H   0  0  0  0  0
    0.5510    0.0971    2.0039 H   0  0  0  0  0
    1.7944    1.3407    1.9273 H   0  0  0  0  0
    2.3557   -1.6632    2.0965 H   0  0  0  0  0
    2.5247   -0.4685    3.3822 H   0  0  0  0  0
    4.1666   -0.7127    0.9225 H   0  0  0  0  0
    5.5780    0.3990   -0.1674 H   0  0  0  0  0
    7.8797    0.7159   -1.0188 H   0  0  0  0  0
    9.2991    1.4641    2.9533 H   0  0  0  0  0
    7.0042    1.1264    3.8518 H   0  0  0  0  0
   -5.1911    0.7898   -3.0343 H   0  0  0  0  0
   -6.3429   -0.7025   -1.4056 H   0  0  0  0  0
   -4.9641   -1.8143    0.3558 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
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 17 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 25 26  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1270423

>  <PubChem CID>
49788941

>  <Formula>
C19H20FN5O

>  <Molecular Weight>
353.401000

>  <IUPAC Name>
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C(C=CC=N3)C#N

>  <Isomeric SMILES>
C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C(C=CC=N3)C#N

>  <InChI Std. ID>
InChI=1S/C19H20FN5O/c20-17-5-3-15(4-6-17)19(26)23-8-9-24-10-12-25(13-11-24)18-16(14-21)2-1-7-22-18/h1-7H,8-13H2,(H,23,26)

>  <InChI Key>
DJWRUQHQYQAMBK-UHFFFAOYSA-N

