
 BAS 09528871

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.6057    0.6503    2.1707 C   0  0  0  0  0
    0.5005    0.2017    0.7325 C   0  0  0  0  0
    1.8282    0.3139    0.2121 O   0  0  0  0  0
    2.5016    1.3175    0.9506 N   0  0  0  0  0
    1.8234    1.4998    2.0399 C   0  0  0  0  0
    2.2080    2.4771    3.0760 C   0  0  0  0  0
    3.0180    3.5602    2.7154 C   0  0  0  0  0
    3.3912    4.5064    3.6740 C   0  0  0  0  0
    2.9672    4.3623    4.9995 C   0  0  0  0  0
    2.1653    3.2734    5.3590 C   0  0  0  0  0
    1.7803    2.3328    4.3992 C   0  0  0  0  0
    3.3951    5.4865    6.2390 Cl  0  0  0  0  0
    4.3707    5.8321    3.1553 Cl  0  0  0  0  0
   -0.4887    1.0644   -0.0589 C   0  0  0  0  0
   -1.6922    0.8178   -0.0839 O   0  0  0  0  0
    0.0747    2.1671   -0.6535 N   0  0  0  0  0
   -0.6621    3.0999   -1.4683 C   0  0  0  0  0
   -0.5816    4.4508   -0.8344 C   0  0  0  0  0
   -1.4789    5.0368    0.0372 C   0  0  0  0  0
   -1.0921    6.3588    0.4072 C   0  0  0  0  0
    0.0931    6.7321   -0.1851 C   0  0  0  0  0
    0.7354    5.4946   -1.1736 S   0  0  0  0  0
    0.8322   -0.1903    2.8348 H   0  0  0  0  0
   -0.2638    1.2030    2.5339 H   0  0  0  0  0
    0.1784   -0.8414    0.6504 H   0  0  0  0  0
    3.3503    3.6735    1.6847 H   0  0  0  0  0
    1.8388    3.1509    6.3901 H   0  0  0  0  0
    1.1665    1.4910    4.7081 H   0  0  0  0  0
    1.0881    2.2613   -0.5980 H   0  0  0  0  0
   -1.7048    2.7838   -1.5733 H   0  0  0  0  0
   -0.2097    3.0954   -2.4659 H   0  0  0  0  0
   -2.3802    4.5432    0.3837 H   0  0  0  0  0
   -1.6576    7.0032    1.0692 H   0  0  0  0  0
    0.6142    7.6749   -0.0863 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 21  2  0  0  0
 20 33  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
BAS 09528871

>  <PubChem CID>
2962208

>  <Formula>
C15H12Cl2N2O2S

>  <Molecular Weight>
355.233000

>  <IUPAC Name>
3-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(ON=C1C2=CC(=C(C=C2)Cl)Cl)C(=O)NCC3=CC=CS3

>  <Isomeric SMILES>
C1C(ON=C1C2=CC(=C(C=C2)Cl)Cl)C(=O)NCC3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C15H12Cl2N2O2S/c16-11-4-3-9(6-12(11)17)13-7-14(21-19-13)15(20)18-8-10-2-1-5-22-10/h1-6,14H,7-8H2,(H,18,20)

>  <InChI Key>
AAKGITIJYOFIBH-UHFFFAOYSA-N

