
 CHEMBL1681884

 70 74  0  0  0  0  0  0  0  0999 V2000
    6.4182   -0.7260    2.0394 C   0  0  0  0  0
    5.2822    0.1110    2.5972 C   0  0  0  0  0
    5.3584    1.4808    2.1225 N   0  0  0  0  0
    4.6200    1.9250    1.0420 C   0  0  0  0  0
    3.8459    1.2009    0.4255 O   0  0  0  0  0
    4.7893    3.3402    0.6137 C   0  0  0  0  0
    4.1446    3.7990   -0.5369 C   0  0  0  0  0
    4.2930    5.1324   -0.9408 C   0  0  0  0  0
    5.1031    6.0012   -0.1871 C   0  0  0  0  0
    5.7171    5.5515    0.9373 N   0  0  0  0  0
    5.5442    4.2613    1.3143 C   0  0  0  0  0
    5.2835    7.3603   -0.5359 N   0  0  0  0  0
    6.2248    7.5291   -1.6649 C   0  0  0  0  0
    6.4864    9.0365   -1.9558 C   0  0  0  0  0
    6.9953    9.8363   -0.7965 N   0  0  0  0  0
    5.9208    9.6599    0.2523 C   0  0  0  0  0
    5.6503    8.1759    0.6439 C   0  0  0  0  0
    6.0867   10.4877    1.4999 C   0  0  0  0  0
    5.7508   11.9586    1.5034 C   0  0  0  0  0
    4.8680   10.9925    2.2402 C   0  0  0  0  0
    8.3745    9.4383   -0.3678 C   0  0  0  0  0
    9.3764    9.0451   -1.4960 C   0  0  0  0  0
    9.9506   10.2410   -2.2645 C   0  0  0  0  0
   10.6075   11.2358   -1.4077 N   0  0  0  0  0
    9.6467   11.6808   -0.3867 C   0  0  0  0  0
    9.0907   10.5352    0.4611 C   0  0  0  0  0
   11.8753   10.7929   -0.8015 C   0  0  0  0  0
   13.0354   10.7311   -1.7678 C   0  0  0  0  0
   13.8030   11.8724   -2.0283 C   0  0  0  0  0
   14.8931   11.8358   -2.8928 C   0  0  0  0  0
   15.2256   10.6380   -3.5152 C   0  0  0  0  0
   14.4794    9.4846   -3.2748 C   0  0  0  0  0
   13.3881    9.5299   -2.4023 C   0  0  0  0  0
   16.5736   10.5740   -4.5824 Cl  0  0  0  0  0
   13.5153   13.0290   -1.4135 F   0  0  0  0  0
    3.3974    5.6532   -2.3259 Cl  0  0  0  0  0
    6.3764   -1.7433    2.4411 H   0  0  0  0  0
    7.3893   -0.2934    2.3052 H   0  0  0  0  0
    6.3664   -0.7825    0.9472 H   0  0  0  0  0
    5.3481    0.1487    3.6896 H   0  0  0  0  0
    4.3172   -0.3291    2.3275 H   0  0  0  0  0
    6.0665    2.0540    2.5505 H   0  0  0  0  0
    3.5118    3.1246   -1.1101 H   0  0  0  0  0
    6.0538    4.0250    2.2408 H   0  0  0  0  0
    5.8169    7.0830   -2.5780 H   0  0  0  0  0
    7.1716    7.0199   -1.4472 H   0  0  0  0  0
    7.1399    9.1492   -2.8270 H   0  0  0  0  0
    5.5401    9.4891   -2.2871 H   0  0  0  0  0
    4.9955   10.0258   -0.2190 H   0  0  0  0  0
    6.5352    7.7803    1.1584 H   0  0  0  0  0
    4.8215    8.1479    1.3644 H   0  0  0  0  0
    6.8671   10.1082    2.1489 H   0  0  0  0  0
    5.3643   12.4019    0.5913 H   0  0  0  0  0
    6.3803   12.6221    2.0844 H   0  0  0  0  0
    4.9029   10.9979    3.3241 H   0  0  0  0  0
    3.8852   10.7841    1.8333 H   0  0  0  0  0
    8.2931    8.5483    0.2646 H   0  0  0  0  0
    8.9494    8.3298   -2.2050 H   0  0  0  0  0
   10.2027    8.4877   -1.0349 H   0  0  0  0  0
   10.6393    9.8870   -3.0387 H   0  0  0  0  0
    9.1420   10.7381   -2.8158 H   0  0  0  0  0
   10.1173   12.4257    0.2678 H   0  0  0  0  0
    8.8202   12.2111   -0.8773 H   0  0  0  0  0
    9.9082   10.0625    1.0214 H   0  0  0  0  0
    8.4591   10.9763    1.2274 H   0  0  0  0  0
   11.7808    9.8255   -0.2941 H   0  0  0  0  0
   12.1674   11.4937   -0.0068 H   0  0  0  0  0
   15.4692   12.7389   -3.0633 H   0  0  0  0  0
   14.7431    8.5484   -3.7606 H   0  0  0  0  0
   12.8163    8.6234   -2.2180 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 15 21  1  0  0  0
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 17 51  1  0  0  0
 18 20  1  0  0  0
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 21 26  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 27  1  0  0  0
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 26 64  1  0  0  0
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 27 28  1  0  0  0
 27 66  1  0  0  0
 27 67  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  2  0  0  0
 30 68  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1681884

>  <PubChem CID>
53319882

>  <Formula>
C27H34Cl2FN5O

>  <Molecular Weight>
534.501000

>  <IUPAC Name>
5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCNC(=O)C1=CC(=C(N=C1)N2CCN(C(C2)C3CC3)C4CCN(CC4)CC5=C(C=C(C=C5)Cl)F)Cl

>  <Isomeric SMILES>
CCNC(=O)C1=CC(=C(N=C1)N2CCN(C(C2)C3CC3)C4CCN(CC4)CC5=C(C=C(C=C5)Cl)F)Cl

>  <InChI Std. ID>
InChI=1S/C27H34Cl2FN5O/c1-2-31-27(36)20-13-23(29)26(32-15-20)34-11-12-35(25(17-34)18-3-4-18)22-7-9-33(10-8-22)16-19-5-6-21(28)14-24(19)30/h5-6,13-15,18,22,25H,2-4,7-12,16-17H2,1H3,(H,31,36)

>  <InChI Key>
BNSISGSQGFUVIN-UHFFFAOYSA-N

