
 CHEMBL1624037

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.1644   -0.0130   -0.0470 C   0  0  0  0  0
    1.7761    1.3814   -0.5005 C   0  0  0  0  0
    2.8127    2.3288   -0.2150 O   0  0  0  0  0
    3.8383    2.4034   -1.1062 C   0  0  0  0  0
    3.9537    1.6581   -2.0721 O   0  0  0  0  0
    4.7200    3.4232   -0.8013 N   0  0  0  0  0
    5.8843    3.6804   -1.6415 C   0  0  0  0  0
    5.8386    5.0940   -2.2313 C   0  0  0  0  0
    5.5808    6.1776   -1.1613 C   0  0  0  0  0
    4.3248    5.7829   -0.3612 C   0  0  0  0  0
    4.4866    4.3981    0.2586 C   0  0  0  0  0
    6.7839    6.3424   -0.3196 N   0  0  0  0  0
    6.6421    7.4291    0.6619 C   0  0  0  0  0
    7.9177    7.6101    1.5027 C   0  0  0  0  0
    7.7347    8.5576    2.5894 N   0  0  0  0  0
    7.6195    9.9112    2.3510 C   0  0  0  0  0
    7.6690   10.3959    1.2274 O   0  0  0  0  0
    7.4207   10.7722    3.5532 C   0  0  0  0  0
    8.1498   10.4791    4.7185 C   0  0  0  0  0
    8.0332   11.2884    5.8486 C   0  0  0  0  0
    7.1983   12.4008    5.8212 C   0  0  0  0  0
    6.4717   12.7023    4.6684 C   0  0  0  0  0
    6.5647   11.8922    3.5235 C   0  0  0  0  0
    5.7612   12.2627    2.3067 C   0  0  0  0  0
    1.3221   -0.7015   -0.1613 H   0  0  0  0  0
    2.4782   -0.0078    1.0018 H   0  0  0  0  0
    3.0056   -0.3977   -0.6312 H   0  0  0  0  0
    0.8936    1.7097    0.0588 H   0  0  0  0  0
    1.5096    1.4033   -1.5628 H   0  0  0  0  0
    5.9499    2.9469   -2.4520 H   0  0  0  0  0
    6.7754    3.5536   -1.0165 H   0  0  0  0  0
    6.7665    5.2995   -2.7789 H   0  0  0  0  0
    5.0268    5.1395   -2.9699 H   0  0  0  0  0
    5.3894    7.1245   -1.6823 H   0  0  0  0  0
    4.0825    6.5192    0.4106 H   0  0  0  0  0
    3.4643    5.7725   -1.0442 H   0  0  0  0  0
    5.3421    4.3618    0.9426 H   0  0  0  0  0
    3.5968    4.1590    0.8464 H   0  0  0  0  0
    7.5772    6.5637   -0.9255 H   0  0  0  0  0
    5.8259    7.2112    1.3578 H   0  0  0  0  0
    6.3987    8.3661    0.1481 H   0  0  0  0  0
    8.7435    7.9585    0.8719 H   0  0  0  0  0
    8.2123    6.6592    1.9607 H   0  0  0  0  0
    7.5268    8.1959    3.5110 H   0  0  0  0  0
    8.8422    9.6416    4.7444 H   0  0  0  0  0
    8.6089   11.0625    6.7427 H   0  0  0  0  0
    7.1182   13.0431    6.6949 H   0  0  0  0  0
    5.8330   13.5839    4.6660 H   0  0  0  0  0
    5.2022   11.3981    1.9347 H   0  0  0  0  0
    6.4145   12.6513    1.5199 H   0  0  0  0  0
    5.0247   13.0404    2.5385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 37  1  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
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1624037

>  <PubChem CID>
25010776

>  <Formula>
C18H27N3O3

>  <Molecular Weight>
333.432000

>  <IUPAC Name>
ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=CC=C2C

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=CC=C2C

>  <InChI Std. ID>
InChI=1S/C18H27N3O3/c1-3-24-18(23)21-12-8-15(9-13-21)19-10-11-20-17(22)16-7-5-4-6-14(16)2/h4-7,15,19H,3,8-13H2,1-2H3,(H,20,22)

>  <InChI Key>
ZBSSIYGXZQZYDM-UHFFFAOYSA-N

