
 CHEMBL361349

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.1177    0.4965   -8.1179 C   0  0  0  0  0
    8.0900    1.6326   -8.4055 C   0  0  0  0  0
    7.7748    2.8256   -7.5982 N   0  0  0  0  0
    8.2467    4.1013   -8.1651 C   0  0  0  0  0
    7.1852    4.6718   -9.0943 C   0  0  0  0  0
    8.0017    2.7564   -6.2148 C   0  0  0  0  0
    7.1042    3.3946   -5.3479 C   0  0  0  0  0
    7.2515    3.3536   -3.9442 C   0  0  0  0  0
    8.3327    2.6485   -3.3803 C   0  0  0  0  0
    9.2523    2.0568   -4.2507 C   0  0  0  0  0
    9.0887    2.1059   -5.6411 C   0  0  0  0  0
    8.3894    2.5015   -1.9705 N   0  0  0  0  0
    9.3329    1.9494   -1.1267 C   0  0  0  0  0
    8.9912    1.5808   -0.0046 O   0  0  0  0  0
   10.7111    1.8951   -1.5382 C   0  0  0  0  0
   11.4794    2.9787   -1.9166 C   0  0  0  0  0
   12.7152    2.5449   -2.2685 O   0  0  0  0  0
   12.8033    1.1865   -2.0565 N   0  0  0  0  0
   11.6324    0.8063   -1.5146 C   0  0  0  0  0
   11.4727   -0.5576   -1.0024 C   0  0  0  0  0
   12.3184   -1.0254    0.0272 C   0  0  0  0  0
   12.2299   -2.3440    0.4965 C   0  0  0  0  0
   11.2855   -3.2158   -0.0315 C   0  0  0  0  0
   10.4280   -2.7692   -1.0304 C   0  0  0  0  0
   10.5218   -1.4563   -1.5185 C   0  0  0  0  0
    9.4330   -1.0627   -2.8004 Cl  0  0  0  0  0
   13.4971   -0.0201    0.8119 Cl  0  0  0  0  0
   11.2636    4.4504   -1.9466 C   0  0  0  0  0
   11.4326    5.0397   -0.5430 C   0  0  0  0  0
   11.2682    6.5587   -0.5185 C   0  0  0  0  0
    9.9447    6.9010   -0.9397 O   0  0  0  0  0
    9.6204    8.2250   -0.5282 C   0  0  0  0  0
    9.5426    8.2746    0.9897 C   0  0  0  0  0
   10.4409    7.2115    1.6001 C   0  0  0  0  0
   11.5970    7.0489    0.7869 O   0  0  0  0  0
    6.2250    4.0655   -3.1042 C   0  0  0  0  0
    7.3325   -0.3573   -8.7689 H   0  0  0  0  0
    6.0851    0.8120   -8.3016 H   0  0  0  0  0
    7.1857    0.1535   -7.0812 H   0  0  0  0  0
    7.9923    1.8809   -9.4698 H   0  0  0  0  0
    9.1262    1.3030   -8.2707 H   0  0  0  0  0
    9.1848    3.9495   -8.7141 H   0  0  0  0  0
    8.4572    4.8489   -7.3888 H   0  0  0  0  0
    6.9685    3.9907   -9.9231 H   0  0  0  0  0
    7.5223    5.6238   -9.5154 H   0  0  0  0  0
    6.2495    4.8484   -8.5534 H   0  0  0  0  0
    6.2537    3.9157   -5.7855 H   0  0  0  0  0
   10.1057    1.4900   -3.9047 H   0  0  0  0  0
    9.8372    1.6165   -6.2559 H   0  0  0  0  0
    7.5283    2.6892   -1.4725 H   0  0  0  0  0
   12.8989   -2.6926    1.2806 H   0  0  0  0  0
   11.2166   -4.2373    0.3344 H   0  0  0  0  0
    9.6873   -3.4544   -1.4390 H   0  0  0  0  0
   10.2662    4.6760   -2.3366 H   0  0  0  0  0
   11.9830    4.9147   -2.6321 H   0  0  0  0  0
   12.4164    4.7747   -0.1340 H   0  0  0  0  0
   10.6954    4.5839    0.1315 H   0  0  0  0  0
   11.9812    7.0112   -1.2173 H   0  0  0  0  0
   10.3732    8.9243   -0.9129 H   0  0  0  0  0
    8.6585    8.5052   -0.9686 H   0  0  0  0  0
    9.8352    9.2753    1.3278 H   0  0  0  0  0
    8.5146    8.1182    1.3353 H   0  0  0  0  0
   10.7576    7.5117    2.6041 H   0  0  0  0  0
    9.9167    6.2536    1.6974 H   0  0  0  0  0
    5.5751    4.7005   -3.7159 H   0  0  0  0  0
    6.7151    4.7199   -2.3760 H   0  0  0  0  0
    5.5932    3.3409   -2.5821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL361349

>  <PubChem CID>
11713497

>  <Formula>
C27H31Cl2N3O4

>  <Molecular Weight>
532.462000

>  <IUPAC Name>
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-[2-(1,3-dioxan-2-yl)ethyl]-1,2-oxazole-4-carboxamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)C1=CC(=C(C=C1)NC(=O)C2=C(ON=C2C3=C(C=CC=C3Cl)Cl)CCC4OCCCO4)C

>  <Isomeric SMILES>
CCN(CC)C1=CC(=C(C=C1)NC(=O)C2=C(ON=C2C3=C(C=CC=C3Cl)Cl)CCC4OCCCO4)C

>  <InChI Std. ID>
InChI=1S/C27H31Cl2N3O4/c1-4-32(5-2)18-10-11-21(17(3)16-18)30-27(33)25-22(12-13-23-34-14-7-15-35-23)36-31-26(25)24-19(28)8-6-9-20(24)29/h6,8-11,16,23H,4-5,7,12-15H2,1-3H3,(H,30,33)

>  <InChI Key>
ACMBMSHNTWGGSL-UHFFFAOYSA-N

