
 CHEMBL89030

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.6617   -0.5584   -3.1760 C   0  0  0  0  0
    2.5021    0.4303   -2.0583 C   0  0  0  0  0
    3.3258    1.5652   -1.9809 C   0  0  0  0  0
    3.2590    2.4699   -0.9048 C   0  0  0  0  0
    2.3322    2.1805    0.1267 C   0  0  0  0  0
    1.4428    1.0989    0.0047 C   0  0  0  0  0
    1.5423    0.2173   -1.0691 C   0  0  0  0  0
    2.2837    3.0157    1.3652 C   0  0  0  0  0
    2.3579    4.2370    1.2448 O   0  0  0  0  0
    2.1851    2.4025    2.6234 N   0  0  0  0  0
    2.4337    0.9944    2.9056 C   0  0  0  0  0
    2.0450    3.2577    3.7909 C   0  0  0  0  0
    4.0175    3.6478   -0.9058 N   0  0  0  0  0
    5.2807    3.7375   -1.6169 C   0  0  0  0  0
    6.0463    5.0156   -1.2651 C   0  0  0  0  0
    5.3873    6.2797   -1.8365 C   0  0  0  0  0
    6.1780    7.5019   -1.5747 N   0  0  0  0  0
    7.4350    7.5684   -2.3443 C   0  0  0  0  0
    7.2776    7.6656   -3.8783 C   0  0  0  0  0
    6.3361    8.7306   -4.3177 N   0  0  0  0  0
    5.1349    8.8842   -3.4590 C   0  0  0  0  0
    5.4161    8.7160   -1.9473 C   0  0  0  0  0
    6.1482    8.8058   -5.7320 C   0  0  0  0  0
    7.2608    8.5893   -6.5824 C   0  0  0  0  0
    7.1693    8.5839   -7.9793 C   0  0  0  0  0
    5.9557    8.8370   -8.5920 C   0  0  0  0  0
    4.8457    9.1222   -7.8053 C   0  0  0  0  0
    4.9255    9.1098   -6.3971 C   0  0  0  0  0
    3.8196    9.4764   -5.6648 O   0  0  0  0  0
    2.5721    8.9700   -6.1275 C   0  0  0  0  0
    1.6944   -0.7736   -3.6400 H   0  0  0  0  0
    3.0894   -1.4887   -2.7878 H   0  0  0  0  0
    3.3290   -0.1790   -3.9566 H   0  0  0  0  0
    4.0246    1.7443   -2.7934 H   0  0  0  0  0
    0.6810    0.9278    0.7609 H   0  0  0  0  0
    0.8737   -0.6386   -1.1251 H   0  0  0  0  0
    2.8566    0.4610    2.0542 H   0  0  0  0  0
    1.4884    0.5317    3.2059 H   0  0  0  0  0
    3.1471    0.9168    3.7314 H   0  0  0  0  0
    1.7048    4.2621    3.5263 H   0  0  0  0  0
    3.0186    3.3317    4.2860 H   0  0  0  0  0
    1.3195    2.8101    4.4767 H   0  0  0  0  0
    3.9398    4.1805   -0.0336 H   0  0  0  0  0
    5.1111    3.7095   -2.6999 H   0  0  0  0  0
    5.9109    2.8795   -1.3523 H   0  0  0  0  0
    7.0538    4.9017   -1.6784 H   0  0  0  0  0
    6.1514    5.1086   -0.1773 H   0  0  0  0  0
    4.4073    6.3904   -1.3548 H   0  0  0  0  0
    5.1945    6.1413   -2.9064 H   0  0  0  0  0
    8.0866    6.7231   -2.0996 H   0  0  0  0  0
    7.9931    8.4509   -1.9999 H   0  0  0  0  0
    8.2863    7.8626   -4.2546 H   0  0  0  0  0
    6.9522    6.6962   -4.2755 H   0  0  0  0  0
    4.7287    9.8953   -3.5778 H   0  0  0  0  0
    4.3752    8.1454   -3.7400 H   0  0  0  0  0
    5.9772    9.5930   -1.5959 H   0  0  0  0  0
    4.4676    8.7428   -1.3963 H   0  0  0  0  0
    8.2541    8.4376   -6.1727 H   0  0  0  0  0
    8.0566    8.3979   -8.5786 H   0  0  0  0  0
    5.8776    8.8469   -9.6753 H   0  0  0  0  0
    3.9212    9.3825   -8.3105 H   0  0  0  0  0
    2.6417    7.9158   -6.4160 H   0  0  0  0  0
    2.1858    9.5797   -6.9498 H   0  0  0  0  0
    1.8587    9.0447   -5.3011 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 44  1  0  0  0
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 15 16  1  0  0  0
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 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
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 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL89030

>  <PubChem CID>
44323795

>  <Formula>
C24H34N4O2

>  <Molecular Weight>
410.562000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C(=O)N(C)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C(=O)N(C)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C24H34N4O2/c1-19-10-11-20(24(29)26(2)3)21(18-19)25-12-7-13-27-14-16-28(17-15-27)22-8-5-6-9-23(22)30-4/h5-6,8-11,18,25H,7,12-17H2,1-4H3

>  <InChI Key>
RCDCEIAISULOCZ-UHFFFAOYSA-N

