
 CHEMBL3353469

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.0333   -2.3132   -1.6628 C   0  0  0  0  0
    2.5073   -2.0397   -1.7105 C   0  0  0  0  0
    3.0347   -1.1748   -2.6761 C   0  0  0  0  0
    4.4114   -0.9292   -2.7409 C   0  0  0  0  0
    5.2677   -1.5962   -1.8532 C   0  0  0  0  0
    4.7626   -2.4905   -0.8980 C   0  0  0  0  0
    3.3746   -2.6827   -0.8218 C   0  0  0  0  0
    5.7103   -3.1905    0.0523 C   0  0  0  0  0
    5.2217   -4.5391    0.5557 C   0  0  0  0  0
    4.8971   -4.7073    1.7295 O   0  0  0  0  0
    5.1903   -5.5478   -0.3695 N   0  0  0  0  0
    5.7342   -5.6767   -1.6992 C   0  0  0  0  0
    5.1306   -7.0788   -1.7372 C   0  0  0  0  0
    4.7015   -6.9338   -0.2498 C   0  0  0  0  0
    5.5694   -7.6628    0.7809 C   0  0  0  0  0
    3.1249   -7.0492    0.0381 C   0  0  0  0  0
    2.4158   -6.0642    0.2943 O   0  0  0  0  0
    2.5334   -8.3316    0.0235 N   0  0  0  0  0
    3.1070   -9.4656   -0.7029 C   0  0  0  0  0
    2.9722  -10.8030   -0.0093 C   0  0  0  0  0
    2.6853  -11.9504   -0.7665 C   0  0  0  0  0
    2.6077  -13.2043   -0.1565 C   0  0  0  0  0
    2.8185  -13.3212    1.2150 C   0  0  0  0  0
    3.1155  -12.1957    1.9800 C   0  0  0  0  0
    3.2052  -10.9435    1.3681 C   0  0  0  0  0
    2.7198  -14.8653    1.9665 Cl  0  0  0  0  0
    1.1052   -8.4134    0.3719 C   0  0  0  0  0
    0.1481   -8.5059   -0.8249 C   0  0  0  0  0
    0.4747   -8.2504   -1.9795 O   0  0  0  0  0
   -1.1230   -8.9236   -0.4730 N   0  0  0  0  0
   -2.1864   -9.0455   -1.4381 C   0  0  0  0  0
    4.9714   -0.0083   -3.7842 C   0  0  0  0  0
    0.7520   -2.8323   -0.7401 H   0  0  0  0  0
    0.7419   -2.9410   -2.5107 H   0  0  0  0  0
    0.4686   -1.3757   -1.6970 H   0  0  0  0  0
    2.3631   -0.6857   -3.3785 H   0  0  0  0  0
    6.3401   -1.4167   -1.9123 H   0  0  0  0  0
    2.9548   -3.3550   -0.0731 H   0  0  0  0  0
    5.8763   -2.5403    0.9204 H   0  0  0  0  0
    6.6872   -3.3418   -0.4248 H   0  0  0  0  0
    6.8268   -5.6480   -1.7135 H   0  0  0  0  0
    5.3241   -4.9784   -2.4298 H   0  0  0  0  0
    4.2993   -7.1714   -2.4460 H   0  0  0  0  0
    5.8506   -7.8774   -1.9460 H   0  0  0  0  0
    6.6348   -7.4453    0.6410 H   0  0  0  0  0
    5.4569   -8.7479    0.7168 H   0  0  0  0  0
    5.2977   -7.3682    1.7998 H   0  0  0  0  0
    4.1650   -9.3170   -0.9103 H   0  0  0  0  0
    2.6204   -9.4988   -1.6843 H   0  0  0  0  0
    2.5242  -11.8759   -1.8408 H   0  0  0  0  0
    2.3875  -14.0835   -0.7568 H   0  0  0  0  0
    3.2839  -12.2864    3.0501 H   0  0  0  0  0
    3.4489  -10.0737    1.9763 H   0  0  0  0  0
    0.8012   -7.5478    0.9704 H   0  0  0  0  0
    0.9581   -9.2957    1.0042 H   0  0  0  0  0
   -1.3547   -9.0212    0.5063 H   0  0  0  0  0
   -2.8225   -8.1586   -1.3605 H   0  0  0  0  0
   -2.7720   -9.9326   -1.1914 H   0  0  0  0  0
   -1.7975   -9.1301   -2.4566 H   0  0  0  0  0
    5.7772    0.6040   -3.3659 H   0  0  0  0  0
    4.2044    0.6770   -4.1604 H   0  0  0  0  0
    5.3623   -0.5888   -4.6255 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 27  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353469

>  <PubChem CID>
68176095

>  <Formula>
C25H30ClN3O3

>  <Molecular Weight>
455.983000

>  <IUPAC Name>
N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]azetidine-2-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCC2(C)C(=O)N(CC3=CC=C(C=C3)Cl)CC(=O)NC)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCC2(C)C(=O)N(CC3=CC=C(C=C3)Cl)CC(=O)NC)C

>  <InChI Std. ID>
InChI=1S/C25H30ClN3O3/c1-17-11-18(2)13-20(12-17)14-23(31)29-10-9-25(29,3)24(32)28(16-22(30)27-4)15-19-5-7-21(26)8-6-19/h5-8,11-13H,9-10,14-16H2,1-4H3,(H,27,30)

>  <InChI Key>
HDCSJRCBTWALPL-UHFFFAOYSA-N

