
 CHEMBL91876

 64 67  0  0  0  0  0  0  0  0999 V2000
    9.0008    2.0940    0.1767 C   0  0  0  0  0
    7.7761    1.3817    0.0859 O   0  0  0  0  0
    6.6190    2.0094    0.4727 C   0  0  0  0  0
    6.5953    3.3274    0.9587 C   0  0  0  0  0
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    4.2323    3.1693    1.3973 C   0  0  0  0  0
    4.2399    1.8675    0.8967 C   0  0  0  0  0
    5.4166    1.2608    0.4101 C   0  0  0  0  0
    5.2762   -0.0462   -0.1028 N   0  0  0  0  0
    5.1767   -1.0719    0.9579 C   0  0  0  0  0
    4.8172   -2.4567    0.3530 C   0  0  0  0  0
    5.6870   -2.9151   -0.7643 N   0  0  0  0  0
    5.6992   -1.8259   -1.7759 C   0  0  0  0  0
    6.1356   -0.4438   -1.2337 C   0  0  0  0  0
    7.0278   -3.2568   -0.2427 C   0  0  0  0  0
    7.9708   -3.8576   -1.2904 C   0  0  0  0  0
    9.3729   -4.0794   -0.7192 C   0  0  0  0  0
    9.4041   -5.1961    0.2319 N   0  0  0  0  0
   10.7285   -5.4696    0.6614 C   0  0  0  0  0
   11.1388   -6.7689    1.0136 C   0  0  0  0  0
   12.4987   -6.9776    1.2810 C   0  0  0  0  0
   13.3680   -5.8980    1.3678 C   0  0  0  0  0
   12.8578   -4.6403    1.1293 C   0  0  0  0  0
   11.5796   -4.4150    0.7652 N   0  0  0  0  0
   10.1972   -7.9153    0.9344 C   0  0  0  0  0
    9.3982   -7.9309   -0.0046 O   0  0  0  0  0
   10.2232   -8.9304    1.8875 N   0  0  0  0  0
    9.2296   -9.9953    1.8139 C   0  0  0  0  0
    9.3636  -10.7676    3.1225 C   0  0  0  0  0
   10.7964  -10.4882    3.5441 C   0  0  0  0  0
   10.9791   -9.0342    3.1311 C   0  0  0  0  0
    9.8075    1.4014   -0.0832 H   0  0  0  0  0
    9.1898    2.4467    1.1957 H   0  0  0  0  0
    9.0239    2.9188   -0.5425 H   0  0  0  0  0
    7.4921    3.9359    1.0001 H   0  0  0  0  0
    5.4101    4.9223    1.7940 H   0  0  0  0  0
    3.3056    3.6074    1.7567 H   0  0  0  0  0
    3.3041    1.3138    0.8593 H   0  0  0  0  0
    4.3914   -0.8111    1.6780 H   0  0  0  0  0
    6.1214   -1.1343    1.5120 H   0  0  0  0  0
    4.8021   -3.2117    1.1486 H   0  0  0  0  0
    3.7874   -2.4118   -0.0267 H   0  0  0  0  0
    6.3206   -2.0978   -2.6351 H   0  0  0  0  0
    4.6826   -1.7351   -2.1829 H   0  0  0  0  0
    7.1874   -0.5209   -0.9475 H   0  0  0  0  0
    6.0514    0.2929   -2.0417 H   0  0  0  0  0
    6.9034   -4.0044    0.5511 H   0  0  0  0  0
    7.5114   -2.3908    0.2223 H   0  0  0  0  0
    8.0806   -3.1716   -2.1374 H   0  0  0  0  0
    7.5582   -4.7947   -1.6825 H   0  0  0  0  0
    9.7137   -3.1478   -0.2498 H   0  0  0  0  0
   10.0450   -4.2986   -1.5599 H   0  0  0  0  0
    9.0365   -6.0529   -0.2007 H   0  0  0  0  0
   12.8979   -7.9801    1.3842 H   0  0  0  0  0
   14.4166   -6.0363    1.6040 H   0  0  0  0  0
   13.4809   -3.7539    1.2006 H   0  0  0  0  0
    9.4652  -10.6225    0.9478 H   0  0  0  0  0
    8.2245   -9.5785    1.6901 H   0  0  0  0  0
    8.6749  -10.3622    3.8734 H   0  0  0  0  0
    9.1509  -11.8340    3.0063 H   0  0  0  0  0
   10.9765  -10.6552    4.6092 H   0  0  0  0  0
   11.4804  -11.1305    2.9744 H   0  0  0  0  0
   10.5309   -8.3490    3.8581 H   0  0  0  0  0
   12.0340   -8.7956    3.0252 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  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
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
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 15 16  1  0  0  0
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 15 48  1  0  0  0
 16 17  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL91876

>  <PubChem CID>
10550225

>  <Formula>
C24H33N5O2

>  <Molecular Weight>
423.561000

>  <IUPAC Name>
[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]pyridin-3-yl]-pyrrolidin-1-ylmethanone

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N4CCCC4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N4CCCC4

>  <InChI Std. ID>
InChI=1S/C24H33N5O2/c1-31-22-10-3-2-9-21(22)28-18-16-27(17-19-28)13-7-12-26-23-20(8-6-11-25-23)24(30)29-14-4-5-15-29/h2-3,6,8-11H,4-5,7,12-19H2,1H3,(H,25,26)

>  <InChI Key>
FGFCRXFPISRLAX-UHFFFAOYSA-N

