
 CHEMBL313157

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.3739    2.2893   -3.1778 C   0  0  0  0  0
    2.8697    1.1500   -2.3010 C   0  0  0  0  0
    4.2919    0.9864   -2.4277 O   0  0  0  0  0
    4.9533    1.4053   -1.2953 C   0  0  0  0  0
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    5.7315    3.3352   -0.0346 C   0  0  0  0  0
    6.2460    2.4838    0.9284 C   0  0  0  0  0
    6.1406    1.0980    0.7611 C   0  0  0  0  0
    5.4794    0.5049   -0.3394 C   0  0  0  0  0
    5.4327   -0.9064   -0.3945 N   0  0  0  0  0
    5.0515   -1.5565   -1.6655 C   0  0  0  0  0
    5.1559   -3.0969   -1.5856 C   0  0  0  0  0
    4.4277   -3.7101   -0.4518 N   0  0  0  0  0
    4.9599   -3.0843    0.7811 C   0  0  0  0  0
    4.8668   -1.5389    0.8232 C   0  0  0  0  0
    2.9633   -3.5413   -0.5111 C   0  0  0  0  0
    2.2891   -4.1902   -1.7241 C   0  0  0  0  0
    0.7612   -4.1486   -1.5554 C   0  0  0  0  0
    0.0532   -4.7886   -2.6642 N   0  0  0  0  0
    0.2071   -6.1840   -2.7568 C   0  0  0  0  0
   -0.0981   -6.8747   -3.9465 C   0  0  0  0  0
    0.1796   -8.2406   -4.0215 C   0  0  0  0  0
    0.6243   -8.9180   -2.8934 C   0  0  0  0  0
    0.8004   -8.1913   -1.7350 C   0  0  0  0  0
    0.6053   -6.8590   -1.6485 N   0  0  0  0  0
   -0.6118   -6.1396   -5.1278 C   0  0  0  0  0
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   -1.6798   -6.6687   -5.8717 N   0  0  0  0  0
   -2.1482   -5.9017   -7.0112 C   0  0  0  0  0
   -2.5358   -7.7777   -5.4710 C   0  0  0  0  0
    1.2848    2.3708   -3.1227 H   0  0  0  0  0
    2.6647    2.1304   -4.2211 H   0  0  0  0  0
    2.7982    3.2487   -2.8722 H   0  0  0  0  0
    2.4100    0.2211   -2.6560 H   0  0  0  0  0
    2.5501    1.2868   -1.2600 H   0  0  0  0  0
    4.7541    3.4654   -1.9296 H   0  0  0  0  0
    5.8258    4.4118    0.0728 H   0  0  0  0  0
    6.7533    2.8867    1.8002 H   0  0  0  0  0
    6.6253    0.4715    1.5055 H   0  0  0  0  0
    5.7143   -1.2160   -2.4705 H   0  0  0  0  0
    4.0189   -1.3174   -1.9289 H   0  0  0  0  0
    4.8304   -3.5412   -2.5333 H   0  0  0  0  0
    6.2161   -3.3725   -1.4947 H   0  0  0  0  0
    4.4560   -3.5037    1.6609 H   0  0  0  0  0
    6.0142   -3.3758    0.8846 H   0  0  0  0  0
    3.8218   -1.2282    0.9445 H   0  0  0  0  0
    5.4001   -1.2259    1.7267 H   0  0  0  0  0
    2.6707   -2.4857   -0.4796 H   0  0  0  0  0
    2.5427   -4.0062    0.3903 H   0  0  0  0  0
    2.6465   -5.2203   -1.8289 H   0  0  0  0  0
    2.5620   -3.6631   -2.6461 H   0  0  0  0  0
    0.4425   -3.0988   -1.5274 H   0  0  0  0  0
    0.4534   -4.5790   -0.5949 H   0  0  0  0  0
    0.2868   -4.3725   -3.5712 H   0  0  0  0  0
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    0.8245   -9.9838   -2.9169 H   0  0  0  0  0
    1.1254   -8.6674   -0.8119 H   0  0  0  0  0
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   -1.3527   -5.2941   -7.4464 H   0  0  0  0  0
   -2.3151   -8.1566   -4.4729 H   0  0  0  0  0
   -2.4109   -8.5828   -6.2027 H   0  0  0  0  0
   -3.5777   -7.4470   -5.4773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 26 28  1  0  0  0
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 28 29  1  0  0  0
 29 58  1  0  0  0
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 29 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313157

>  <PubChem CID>
10787790

>  <Formula>
C23H33N5O2

>  <Molecular Weight>
411.550000

>  <IUPAC Name>
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC=CC=C1N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N(C)C

>  <Isomeric SMILES>
CCOC1=CC=CC=C1N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C23H33N5O2/c1-4-30-21-11-6-5-10-20(21)28-17-15-27(16-18-28)14-8-13-25-22-19(9-7-12-24-22)23(29)26(2)3/h5-7,9-12H,4,8,13-18H2,1-3H3,(H,24,25)

>  <InChI Key>
SLAOOBQSXPGAMQ-UHFFFAOYSA-N

