
 CHEMBL1681868

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.8867   -1.2640    0.7153 C   0  0  0  0  0
    4.6928   -0.3505    1.6193 C   0  0  0  0  0
    4.7440    0.9939    1.0836 N   0  0  0  0  0
    5.0446    2.0718    1.8917 C   0  0  0  0  0
    5.2661    1.9851    3.0928 O   0  0  0  0  0
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    5.9139    5.6711    1.3155 N   0  0  0  0  0
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    5.3692    7.2833   -0.3469 N   0  0  0  0  0
    6.3486    7.3865   -1.4546 C   0  0  0  0  0
    6.5747    8.8642   -1.8819 C   0  0  0  0  0
    6.9584    9.7907   -0.7649 N   0  0  0  0  0
    5.7859    9.6917    0.1779 C   0  0  0  0  0
    5.5812    8.2619    0.7468 C   0  0  0  0  0
    5.6889   10.7429    1.2861 C   0  0  0  0  0
    8.2957    9.4232   -0.1939 C   0  0  0  0  0
    9.4484    9.4171   -1.2382 C   0  0  0  0  0
    9.8837   10.8248   -1.6574 C   0  0  0  0  0
   10.2867   11.6916   -0.5372 N   0  0  0  0  0
    9.2022   11.7214    0.4617 C   0  0  0  0  0
    8.7966   10.3277    0.9497 C   0  0  0  0  0
   11.5666   11.3180    0.0943 C   0  0  0  0  0
   12.8000   11.4200   -0.7812 C   0  0  0  0  0
   13.8510   10.5063   -0.5884 C   0  0  0  0  0
   15.0243   10.5986   -1.3388 C   0  0  0  0  0
   15.1591   11.6113   -2.2841 C   0  0  0  0  0
   14.1367   12.5383   -2.4756 C   0  0  0  0  0
   12.9657   12.4500   -1.7178 C   0  0  0  0  0
   16.6025   11.7212   -3.2143 Cl  0  0  0  0  0
    3.6466    5.2845   -1.9688 Cl  0  0  0  0  0
    3.8426   -2.2754    1.1299 H   0  0  0  0  0
    4.3331   -1.3198   -0.2832 H   0  0  0  0  0
    2.8627   -0.8927    0.5997 H   0  0  0  0  0
    5.7227   -0.7108    1.7091 H   0  0  0  0  0
    4.2533   -0.3235    2.6220 H   0  0  0  0  0
    4.8599    1.0857    0.0830 H   0  0  0  0  0
    3.8397    2.9366   -0.4777 H   0  0  0  0  0
    6.3247    4.2658    2.7706 H   0  0  0  0  0
    5.9865    6.8433   -2.3344 H   0  0  0  0  0
    7.3059    6.9327   -1.1697 H   0  0  0  0  0
    7.2904    8.9139   -2.7069 H   0  0  0  0  0
    5.6442    9.2396   -2.3329 H   0  0  0  0  0
    4.9002    9.9148   -0.4376 H   0  0  0  0  0
    6.4443    8.0042    1.3732 H   0  0  0  0  0
    4.6941    8.2601    1.3939 H   0  0  0  0  0
    6.1682   10.4235    2.2148 H   0  0  0  0  0
    4.6352   10.9136    1.5391 H   0  0  0  0  0
    6.0979   11.7064    0.9687 H   0  0  0  0  0
    8.2445    8.4060    0.2089 H   0  0  0  0  0
    9.2049    8.8316   -2.1285 H   0  0  0  0  0
   10.3082    8.8904   -0.8034 H   0  0  0  0  0
   10.6879   10.7507   -2.3980 H   0  0  0  0  0
    9.0564   11.3136   -2.1891 H   0  0  0  0  0
    9.5004   12.3375    1.3190 H   0  0  0  0  0
    8.3340   12.2317    0.0264 H   0  0  0  0  0
    9.6556    9.8363    1.4250 H   0  0  0  0  0
    8.0854   10.4104    1.7653 H   0  0  0  0  0
   11.5197   10.3026    0.5021 H   0  0  0  0  0
   11.7513   11.9873    0.9454 H   0  0  0  0  0
   13.7636    9.7178    0.1566 H   0  0  0  0  0
   15.8259    9.8834   -1.1765 H   0  0  0  0  0
   14.2444   13.3337   -3.2076 H   0  0  0  0  0
   12.1755   13.1843   -1.8640 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  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 40  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 11 41  1  0  0  0
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 15 19  1  0  0  0
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 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 64  1  0  0  0
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 31 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1681868

>  <PubChem CID>
53322509

>  <Formula>
C25H33Cl2N5O

>  <Molecular Weight>
490.473000

>  <IUPAC Name>
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCNC(=O)C1=CC(=C(N=C1)N2CCN(C(C2)C)C3CCN(CC3)CC4=CC=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CCNC(=O)C1=CC(=C(N=C1)N2CCN([C@H](C2)C)C3CCN(CC3)CC4=CC=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H33Cl2N5O/c1-3-28-25(33)20-14-23(27)24(29-15-20)31-12-13-32(18(2)16-31)22-8-10-30(11-9-22)17-19-4-6-21(26)7-5-19/h4-7,14-15,18,22H,3,8-13,16-17H2,1-2H3,(H,28,33)/t18-/m0/s1

>  <InChI Key>
AHGWRVSBIUYYIH-SFHVURJKSA-N

