
 CHEMBL91785

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.2564   -0.2457    2.0471 C   0  0  0  0  0
    2.5554   -0.2063    1.2994 C   0  0  0  0  0
    3.7231    0.2645    1.9167 C   0  0  0  0  0
    4.9595    0.2743    1.2438 C   0  0  0  0  0
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    3.8522   -0.6787   -0.6799 C   0  0  0  0  0
    2.6329   -0.6916   -0.0018 C   0  0  0  0  0
    6.1988   -0.2476   -0.8874 N   0  0  0  0  0
    6.6839   -1.6215   -1.1363 C   0  0  0  0  0
    7.7272   -1.6171   -2.2791 C   0  0  0  0  0
    8.8751   -0.7002   -2.0849 N   0  0  0  0  0
    8.3235    0.6540   -1.8037 C   0  0  0  0  0
    7.2884    0.7168   -0.6489 C   0  0  0  0  0
    9.7949   -1.1277   -1.0149 C   0  0  0  0  0
   10.5183   -2.4451   -1.3288 C   0  0  0  0  0
   11.5468   -2.7755   -0.2443 C   0  0  0  0  0
   12.3388   -3.9255   -0.6591 N   0  0  0  0  0
   13.3534   -4.3370    0.2093 C   0  0  0  0  0
   14.2236   -5.3856   -0.1206 C   0  0  0  0  0
   15.2881   -5.6990    0.7369 C   0  0  0  0  0
   15.4456   -4.9913    1.9186 C   0  0  0  0  0
   14.5378   -3.9868    2.1902 C   0  0  0  0  0
   13.5146   -3.6529    1.3715 N   0  0  0  0  0
   14.1178   -6.1361   -1.3925 C   0  0  0  0  0
   14.2456   -5.5222   -2.4474 O   0  0  0  0  0
   13.9522   -7.5233   -1.3370 N   0  0  0  0  0
   13.6390   -8.2815   -0.1347 C   0  0  0  0  0
   14.1239   -8.2956   -2.5580 C   0  0  0  0  0
    6.1222    0.6991    1.8386 O   0  0  0  0  0
    6.0735    1.1247    3.1924 C   0  0  0  0  0
    1.2237    0.5284    2.8211 H   0  0  0  0  0
    1.1272   -1.2236    2.5212 H   0  0  0  0  0
    0.4138   -0.0642    1.3714 H   0  0  0  0  0
    3.6408    0.6200    2.9384 H   0  0  0  0  0
    3.8767   -1.0316   -1.7090 H   0  0  0  0  0
    1.7489   -1.0752   -0.5056 H   0  0  0  0  0
    5.8679   -2.2890   -1.4372 H   0  0  0  0  0
    7.1220   -2.0363   -0.2198 H   0  0  0  0  0
    8.0680   -2.6391   -2.4718 H   0  0  0  0  0
    7.2187   -1.3132   -3.2047 H   0  0  0  0  0
    9.1409    1.3573   -1.6027 H   0  0  0  0  0
    7.8429    1.0160   -2.7228 H   0  0  0  0  0
    7.8148    0.5011    0.2863 H   0  0  0  0  0
    6.8866    1.7361   -0.5996 H   0  0  0  0  0
    9.2866   -1.2142   -0.0480 H   0  0  0  0  0
   10.5623   -0.3521   -0.8974 H   0  0  0  0  0
   11.0135   -2.3736   -2.3048 H   0  0  0  0  0
    9.8063   -3.2761   -1.3895 H   0  0  0  0  0
   11.0247   -2.9834    0.6981 H   0  0  0  0  0
   12.2019   -1.9083   -0.0944 H   0  0  0  0  0
   11.8040   -4.7072   -1.0240 H   0  0  0  0  0
   15.9985   -6.4767    0.4686 H   0  0  0  0  0
   16.2605   -5.2055    2.6004 H   0  0  0  0  0
   14.6130   -3.3927    3.0968 H   0  0  0  0  0
   13.1976   -7.6486    0.6389 H   0  0  0  0  0
   14.5606   -8.7347    0.2409 H   0  0  0  0  0
   12.9231   -9.0709   -0.3821 H   0  0  0  0  0
   14.4476   -7.6761   -3.3982 H   0  0  0  0  0
   13.1731   -8.7703   -2.8108 H   0  0  0  0  0
   14.8812   -9.0658   -2.3811 H   0  0  0  0  0
    7.0895    1.4002    3.4915 H   0  0  0  0  0
    5.7442    0.3145    3.8513 H   0  0  0  0  0
    5.4433    2.0129    3.3051 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 29  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 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
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 15 16  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
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 29 30  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>
CHEMBL91785

>  <PubChem CID>
11795906

>  <Formula>
C23H33N5O2

>  <Molecular Weight>
411.550000

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

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N(C)C)OC

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N(C)C)OC

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

>  <InChI Key>
RBZNDRICDVCJAH-UHFFFAOYSA-N

