
 CHEMBL178610

 64 67  0  0  0  0  0  0  0  0999 V2000
    9.6044    2.4103   -9.0898 C   0  0  0  0  0
   10.3111    3.6345   -8.5260 C   0  0  0  0  0
    9.4931    4.3033   -7.4974 N   0  0  0  0  0
    9.8419    5.7199   -7.2636 C   0  0  0  0  0
    9.0472    6.6104   -8.2062 C   0  0  0  0  0
    9.2954    3.6323   -6.2786 C   0  0  0  0  0
    8.0641    3.7773   -5.6242 C   0  0  0  0  0
    7.8305    3.1982   -4.3717 C   0  0  0  0  0
    8.8341    2.4760   -3.7211 C   0  0  0  0  0
   10.0461    2.2925   -4.3873 C   0  0  0  0  0
   10.2740    2.8667   -5.6452 C   0  0  0  0  0
    8.5299    1.9656   -2.4435 N   0  0  0  0  0
    9.3039    1.3996   -1.4524 C   0  0  0  0  0
    8.7436    0.8042   -0.5326 O   0  0  0  0  0
   10.7352    1.5602   -1.4628 C   0  0  0  0  0
   11.4375    2.7497   -1.4839 C   0  0  0  0  0
   12.7673    2.4793   -1.5102 O   0  0  0  0  0
   12.9648    1.1181   -1.4350 N   0  0  0  0  0
   11.7461    0.5651   -1.3190 C   0  0  0  0  0
   11.6070   -0.8699   -1.0709 C   0  0  0  0  0
   12.1096   -1.4340    0.1201 C   0  0  0  0  0
   12.0113   -2.8105    0.3635 C   0  0  0  0  0
   11.3954   -3.6456   -0.5627 C   0  0  0  0  0
   10.8812   -3.1052   -1.7371 C   0  0  0  0  0
   10.9912   -1.7315   -1.9961 C   0  0  0  0  0
   10.3630   -1.1927   -3.5150 Cl  0  0  0  0  0
   12.8455   -0.4852    1.3725 Cl  0  0  0  0  0
   11.0704    4.1883   -1.4450 C   0  0  0  0  0
   11.0614    4.7031   -0.0034 C   0  0  0  0  0
   10.7254    6.1975    0.0672 C   0  0  0  0  0
    9.4647    6.5179   -0.5184 O   0  0  0  0  0
    8.3547    6.1357    0.2851 C   0  0  0  0  0
    8.4765    6.7258    1.6766 C   0  0  0  0  0
    9.8187    6.3393    2.2655 C   0  0  0  0  0
   10.8684    6.7223    1.3864 O   0  0  0  0  0
   10.2007    1.9694   -9.8952 H   0  0  0  0  0
    8.6253    2.6802   -9.5004 H   0  0  0  0  0
    9.4496    1.6406   -8.3276 H   0  0  0  0  0
   10.4741    4.3277   -9.3603 H   0  0  0  0  0
   11.3086    3.3742   -8.1552 H   0  0  0  0  0
   10.9175    5.8764   -7.4146 H   0  0  0  0  0
    9.6240    6.0382   -6.2353 H   0  0  0  0  0
    9.2706    6.3873   -9.2539 H   0  0  0  0  0
    9.2870    7.6624   -8.0237 H   0  0  0  0  0
    7.9709    6.4736   -8.0557 H   0  0  0  0  0
    7.2749    4.3543   -6.1012 H   0  0  0  0  0
    6.8590    3.3506   -3.9070 H   0  0  0  0  0
   10.8497    1.6914   -3.9831 H   0  0  0  0  0
   11.2490    2.7168   -6.0996 H   0  0  0  0  0
    7.5469    1.9455   -2.1959 H   0  0  0  0  0
   12.4118   -3.2344    1.2818 H   0  0  0  0  0
   11.3161   -4.7126   -0.3698 H   0  0  0  0  0
   10.3991   -3.7627   -2.4580 H   0  0  0  0  0
   10.0864    4.3408   -1.8989 H   0  0  0  0  0
   11.7864    4.7641   -2.0434 H   0  0  0  0  0
   12.0362    4.5328    0.4721 H   0  0  0  0  0
   10.3438    4.1146    0.5803 H   0  0  0  0  0
   11.4723    6.7268   -0.5348 H   0  0  0  0  0
    7.4475    6.5093   -0.2006 H   0  0  0  0  0
    8.2761    5.0436    0.3164 H   0  0  0  0  0
    8.4323    7.8190    1.5973 H   0  0  0  0  0
    7.6541    6.3956    2.3184 H   0  0  0  0  0
    9.9730    6.8577    3.2174 H   0  0  0  0  0
    9.8744    5.2651    2.4719 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 47  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
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 16 28  1  0  0  0
 17 18  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 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
M  END

>  <Chemical Name>
CHEMBL178610

>  <PubChem CID>
11692087

>  <Formula>
C26H29Cl2N3O4

>  <Molecular Weight>
518.435000

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

>  <XlogP>
5.6

>  <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

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

>  <InChI Std. ID>
InChI=1S/C26H29Cl2N3O4/c1-3-31(4-2)18-11-9-17(10-12-18)29-26(32)24-21(13-14-22-33-15-6-16-34-22)35-30-25(24)23-19(27)7-5-8-20(23)28/h5,7-12,22H,3-4,6,13-16H2,1-2H3,(H,29,32)

>  <InChI Key>
ALRVUGNHBIWQLP-UHFFFAOYSA-N

