
 CHEMBL3352999

 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.3937   -3.5324   -2.3050 C   0  0  0  0  0
    0.4980   -2.5218   -1.6446 C   0  0  0  0  0
    0.2394   -1.1524   -1.7701 C   0  0  0  0  0
    1.0540   -0.2113   -1.1320 C   0  0  0  0  0
    2.1174   -0.6573   -0.3364 C   0  0  0  0  0
    2.3874   -2.0272   -0.1806 C   0  0  0  0  0
    1.5678   -2.9487   -0.8458 C   0  0  0  0  0
    3.5419   -2.4316    0.7101 C   0  0  0  0  0
    3.7758   -3.9227    0.8617 C   0  0  0  0  0
    3.1779   -4.5977    1.7032 O   0  0  0  0  0
    4.6678   -4.4895   -0.0022 N   0  0  0  0  0
    5.2837   -4.0112   -1.2214 C   0  0  0  0  0
    5.9532   -5.3817   -1.3357 C   0  0  0  0  0
    5.0176   -5.9026   -0.2107 C   0  0  0  0  0
    5.7866   -6.4561    0.9874 C   0  0  0  0  0
    3.8461   -6.8659   -0.6802 C   0  0  0  0  0
    3.9087   -7.6123   -1.6617 O   0  0  0  0  0
    2.7205   -6.8423    0.1185 N   0  0  0  0  0
    1.6131   -7.7353   -0.1191 C   0  0  0  0  0
    0.5158   -7.5591    0.8976 C   0  0  0  0  0
   -0.1735   -6.3412    0.9977 C   0  0  0  0  0
   -1.1930   -6.1755    1.9374 C   0  0  0  0  0
   -1.5342   -7.2297    2.7800 C   0  0  0  0  0
   -0.8639   -8.4475    2.6917 C   0  0  0  0  0
    0.1593   -8.6115    1.7536 C   0  0  0  0  0
   -2.7922   -7.0276    3.9366 Cl  0  0  0  0  0
    0.7685    1.2570   -1.2506 C   0  0  0  0  0
    0.1999   -4.3477   -2.7315 H   0  0  0  0  0
   -0.9671   -3.0829   -3.1224 H   0  0  0  0  0
   -1.0953   -3.9453   -1.5736 H   0  0  0  0  0
   -0.6046   -0.8166   -2.3698 H   0  0  0  0  0
    2.7384    0.0752    0.1774 H   0  0  0  0  0
    1.7420   -4.0176   -0.7469 H   0  0  0  0  0
    3.3653   -2.0362    1.7190 H   0  0  0  0  0
    4.4606   -1.9562    0.3467 H   0  0  0  0  0
    5.9734   -3.1763   -1.0779 H   0  0  0  0  0
    4.5588   -3.7810   -2.0068 H   0  0  0  0  0
    5.8377   -5.8566   -2.3154 H   0  0  0  0  0
    7.0213   -5.3761   -1.0869 H   0  0  0  0  0
    6.5682   -5.7665    1.3265 H   0  0  0  0  0
    6.2688   -7.4052    0.7292 H   0  0  0  0  0
    5.1190   -6.6424    1.8358 H   0  0  0  0  0
    2.7166   -6.2438    0.9465 H   0  0  0  0  0
    2.0002   -8.7613   -0.1058 H   0  0  0  0  0
    1.2221   -7.5529   -1.1271 H   0  0  0  0  0
    0.0862   -5.5100    0.3471 H   0  0  0  0  0
   -1.7108   -5.2232    2.0064 H   0  0  0  0  0
   -1.1302   -9.2709    3.3488 H   0  0  0  0  0
    0.6762   -9.5673    1.6975 H   0  0  0  0  0
    1.6912    1.8101   -1.4546 H   0  0  0  0  0
    0.3245    1.6290   -0.3219 H   0  0  0  0  0
    0.0746    1.4639   -2.0720 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  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 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3352999

>  <PubChem CID>
118719384

>  <Formula>
C22H25ClN2O2

>  <Molecular Weight>
384.904000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCC2(C)C(=O)NCC3=CC=C(C=C3)Cl)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCC2(C)C(=O)NCC3=CC=C(C=C3)Cl)C

>  <InChI Std. ID>
InChI=1S/C22H25ClN2O2/c1-15-10-16(2)12-18(11-15)13-20(26)25-9-8-22(25,3)21(27)24-14-17-4-6-19(23)7-5-17/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,24,27)

>  <InChI Key>
CQHJBLXNEJTJJX-UHFFFAOYSA-N

