
 CHEMBL93736

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.3691    8.6710    6.0808 C   0  0  0  0  0
    3.5755    7.8731    5.9001 N   0  0  0  0  0
    4.7924    8.4363    6.4633 C   0  0  0  0  0
    3.6670    6.6794    5.1772 C   0  0  0  0  0
    4.7459    6.1555    4.8948 O   0  0  0  0  0
    2.4432    5.9726    4.7303 C   0  0  0  0  0
    2.3190    5.4863    3.4131 C   0  0  0  0  0
    1.1208    4.8463    3.0826 C   0  0  0  0  0
    0.1551    4.6487    4.0617 C   0  0  0  0  0
    0.2866    5.0489    5.3425 N   0  0  0  0  0
    1.4367    5.6918    5.6484 C   0  0  0  0  0
    3.3111    5.7536    2.4685 N   0  0  0  0  0
    3.2383    5.2959    1.0922 C   0  0  0  0  0
    4.4350    5.7927    0.2820 C   0  0  0  0  0
    4.6512    7.3128    0.3092 C   0  0  0  0  0
    3.4896    8.1338   -0.0656 N   0  0  0  0  0
    3.7685    9.5762    0.1907 C   0  0  0  0  0
    4.7530   10.2218   -0.8195 C   0  0  0  0  0
    4.2483   10.0793   -2.2012 N   0  0  0  0  0
    4.0145    8.6473   -2.5211 C   0  0  0  0  0
    3.0765    7.9876   -1.4795 C   0  0  0  0  0
    3.4193   11.0487   -2.7958 C   0  0  0  0  0
    3.0846   10.8950   -4.1631 C   0  0  0  0  0
    2.2875   11.8037   -4.8661 C   0  0  0  0  0
    1.8238   12.9416   -4.2335 C   0  0  0  0  0
    2.1530   13.1608   -2.8998 C   0  0  0  0  0
    2.9264   12.2326   -2.1722 C   0  0  0  0  0
    3.2298   12.4522   -0.8499 O   0  0  0  0  0
    2.5178   13.4565   -0.1413 C   0  0  0  0  0
    1.5250    8.3017    5.4977 H   0  0  0  0  0
    2.5732    9.6969    5.7579 H   0  0  0  0  0
    2.1118    8.6744    7.1444 H   0  0  0  0  0
    4.6957    8.4466    7.5528 H   0  0  0  0  0
    4.9156    9.4608    6.0994 H   0  0  0  0  0
    5.6821    7.8616    6.1955 H   0  0  0  0  0
    0.9265    4.4792    2.0820 H   0  0  0  0  0
   -0.7759    4.1401    3.8266 H   0  0  0  0  0
    1.5259    5.9880    6.6888 H   0  0  0  0  0
    4.2461    5.7638    2.8896 H   0  0  0  0  0
    2.3145    5.6467    0.6193 H   0  0  0  0  0
    3.2343    4.1992    1.0650 H   0  0  0  0  0
    4.3339    5.4467   -0.7538 H   0  0  0  0  0
    5.3469    5.3189    0.6699 H   0  0  0  0  0
    5.5197    7.5362   -0.3204 H   0  0  0  0  0
    4.9489    7.5778    1.3324 H   0  0  0  0  0
    4.1457    9.7078    1.2121 H   0  0  0  0  0
    2.8068   10.1034    0.1623 H   0  0  0  0  0
    5.0217   11.2459   -0.5511 H   0  0  0  0  0
    5.7145    9.6958   -0.7611 H   0  0  0  0  0
    3.6035    8.4709   -3.5177 H   0  0  0  0  0
    4.9847    8.1345   -2.5138 H   0  0  0  0  0
    2.0801    8.4387   -1.5802 H   0  0  0  0  0
    2.9372    6.9309   -1.7329 H   0  0  0  0  0
    3.4790   10.0610   -4.7362 H   0  0  0  0  0
    2.0544   11.6238   -5.9119 H   0  0  0  0  0
    1.2243   13.6666   -4.7762 H   0  0  0  0  0
    1.7996   14.0829   -2.4506 H   0  0  0  0  0
    2.7983   14.4572   -0.4851 H   0  0  0  0  0
    2.8015   13.3812    0.9130 H   0  0  0  0  0
    1.4366   13.2985   -0.2065 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
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 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
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 17 47  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93736

>  <PubChem CID>
10524875

>  <Formula>
C22H31N5O2

>  <Molecular Weight>
397.523000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C(=O)C1=C(C=CN=C1)NCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(C=CN=C1)NCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C22H31N5O2/c1-25(2)22(28)18-17-23-11-9-19(18)24-10-6-12-26-13-15-27(16-14-26)20-7-4-5-8-21(20)29-3/h4-5,7-9,11,17H,6,10,12-16H2,1-3H3,(H,23,24)

>  <InChI Key>
QOMKHUXPIGUJJZ-UHFFFAOYSA-N

