
 CHEMBL3972507

 65 67  0  0  0  0  0  0  0  0999 V2000
    4.6661    1.1854   -3.2474 C   0  0  0  0  0
    5.0629    0.9740   -1.8123 C   0  0  0  0  0
    4.2968    1.4758   -0.7433 C   0  0  0  0  0
    4.7223    1.2278    0.5801 C   0  0  0  0  0
    5.9058    0.5482    0.8593 C   0  0  0  0  0
    6.6613    0.0629   -0.2111 C   0  0  0  0  0
    6.2422    0.2683   -1.5283 C   0  0  0  0  0
    6.3999    0.3295    2.1654 N   0  0  0  0  0
    5.8390    0.7768    3.3515 C   0  0  0  0  0
    4.8328    1.4679    3.4679 O   0  0  0  0  0
    6.5606    0.4133    4.5982 C   0  0  0  0  0
    6.4206    1.2259    5.7279 C   0  0  0  0  0
    7.0854    0.9011    6.9136 C   0  0  0  0  0
    7.8590   -0.2521    6.9175 C   0  0  0  0  0
    8.0088   -1.0703    5.8493 N   0  0  0  0  0
    7.3427   -0.7247    4.7184 C   0  0  0  0  0
    6.9151    1.7381    8.1409 C   0  0  0  0  0
    3.0307    2.2957   -0.9349 C   0  0  0  0  0
    3.2538    3.7556   -1.0799 N   0  0  0  0  0
    3.7990    4.3379    0.1595 C   0  0  0  0  0
    3.9760    5.8557    0.0635 C   0  0  0  0  0
    2.6735    6.5633   -0.3042 C   0  0  0  0  0
    2.0652    5.9053   -1.5455 C   0  0  0  0  0
    1.9622    4.3840   -1.4170 C   0  0  0  0  0
    1.6907    6.6024    0.8710 C   0  0  0  0  0
    0.6442    5.9651    0.8823 O   0  0  0  0  0
    2.0798    7.4476    1.8913 N   0  0  0  0  0
    1.3225    7.6736    3.1350 C   0  0  0  0  0
    1.9706    8.8607    3.8717 C   0  0  0  0  0
   -0.1461    8.0386    2.8535 C   0  0  0  0  0
    1.3889    6.4348    4.0398 C   0  0  0  0  0
    4.7643    2.2404   -3.5182 H   0  0  0  0  0
    3.6377    0.8533   -3.4193 H   0  0  0  0  0
    5.2989    0.6016   -3.9253 H   0  0  0  0  0
    4.1035    1.6143    1.3839 H   0  0  0  0  0
    7.5882   -0.4783   -0.0407 H   0  0  0  0  0
    6.8531   -0.1237   -2.3393 H   0  0  0  0  0
    7.2968   -0.1345    2.2058 H   0  0  0  0  0
    5.7872    2.1107    5.6827 H   0  0  0  0  0
    8.3959   -0.5704    7.8086 H   0  0  0  0  0
    7.4571   -1.4402    3.9106 H   0  0  0  0  0
    7.6881    1.5175    8.8841 H   0  0  0  0  0
    5.9364    1.5469    8.5924 H   0  0  0  0  0
    6.9920    2.8021    7.8934 H   0  0  0  0  0
    2.3427    2.0922   -0.1018 H   0  0  0  0  0
    2.5117    1.9153   -1.8232 H   0  0  0  0  0
    4.7955    3.9284    0.3577 H   0  0  0  0  0
    3.1644    4.0957    1.0211 H   0  0  0  0  0
    4.3779    6.2285    1.0126 H   0  0  0  0  0
    4.7306    6.0792   -0.7024 H   0  0  0  0  0
    2.8945    7.6103   -0.5526 H   0  0  0  0  0
    1.0710    6.3201   -1.7505 H   0  0  0  0  0
    2.6902    6.1453   -2.4156 H   0  0  0  0  0
    1.1987    4.1190   -0.6756 H   0  0  0  0  0
    1.6112    3.9939   -2.3806 H   0  0  0  0  0
    3.0202    7.8179    1.8524 H   0  0  0  0  0
    3.0143    8.6468    4.1289 H   0  0  0  0  0
    1.4383    9.0969    4.8002 H   0  0  0  0  0
    1.9675    9.7597    3.2439 H   0  0  0  0  0
   -0.7215    7.1811    2.4900 H   0  0  0  0  0
   -0.2184    8.8301    2.0994 H   0  0  0  0  0
   -0.6483    8.3909    3.7619 H   0  0  0  0  0
    0.9473    5.5562    3.5576 H   0  0  0  0  0
    0.8513    6.6028    4.9804 H   0  0  0  0  0
    2.4265    6.1827    4.2882 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
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 18 19  1  0  0  0
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 18 46  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 60  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
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3972507

>  <PubChem CID>
72704649

>  <Formula>
C25H34N4O2

>  <Molecular Weight>
422.573000

>  <IUPAC Name>
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-5-methylpyridine-3-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CN=C2)C)CN3CCC(CC3)C(=O)NC(C)(C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CN=C2)C)CN3CCC(CC3)C(=O)NC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C25H34N4O2/c1-17-12-20(15-26-14-17)23(30)27-22-7-6-18(2)21(13-22)16-29-10-8-19(9-11-29)24(31)28-25(3,4)5/h6-7,12-15,19H,8-11,16H2,1-5H3,(H,27,30)(H,28,31)

>  <InChI Key>
CNPSUXHTFPXRSC-UHFFFAOYSA-N

