
 CHEMBL1083341

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9827   -3.5029    5.6419 C   0  0  0  0  0
    6.1676   -4.0699    4.2764 C   0  0  0  0  0
    6.7363   -5.2729    3.9192 C   0  0  0  0  0
    6.8063   -5.4380    2.5031 C   0  0  0  0  0
    6.2520   -4.3776    1.8121 C   0  0  0  0  0
    5.6866   -3.1737    2.9043 S   0  0  0  0  0
    6.1526   -4.1046    0.3839 C   0  0  0  0  0
    6.2954   -2.9667   -0.0745 O   0  0  0  0  0
    5.8654   -5.1451   -0.4897 N   0  0  0  0  0
    5.4142   -6.4939   -0.1791 C   0  0  0  0  0
    5.2107   -7.1662   -1.5318 C   0  0  0  0  0
    4.8779   -6.0026   -2.4556 C   0  0  0  0  0
    5.7458   -4.8623   -1.9219 C   0  0  0  0  0
    7.0988   -4.8431   -2.5570 C   0  0  0  0  0
    8.1867   -5.5278   -2.2728 N   0  0  0  0  0
    9.0850   -5.0646   -3.2106 C   0  0  0  0  0
    8.5636   -4.1706   -4.0671 N   0  0  0  0  0
    7.2507   -4.0164   -3.6304 O   0  0  0  0  0
   10.4681   -5.5274   -3.2558 C   0  0  0  0  0
   10.9363   -6.4401   -2.2993 C   0  0  0  0  0
   12.2591   -6.8806   -2.3382 C   0  0  0  0  0
   13.1315   -6.4225   -3.3233 C   0  0  0  0  0
   12.6782   -5.5147   -4.2787 C   0  0  0  0  0
   11.3539   -5.0693   -4.2447 C   0  0  0  0  0
   12.8201   -8.0008   -1.1578 Cl  0  0  0  0  0
    5.9292   -4.3011    6.3896 H   0  0  0  0  0
    5.0620   -2.9148    5.7170 H   0  0  0  0  0
    6.8282   -2.8554    5.8978 H   0  0  0  0  0
    7.1234   -5.9869    4.6375 H   0  0  0  0  0
    7.2856   -6.2851    2.0309 H   0  0  0  0  0
    4.4778   -6.4236    0.3843 H   0  0  0  0  0
    6.1537   -7.0385    0.4088 H   0  0  0  0  0
    6.1411   -7.6471   -1.8579 H   0  0  0  0  0
    4.4278   -7.9294   -1.5071 H   0  0  0  0  0
    5.0503   -6.2383   -3.5107 H   0  0  0  0  0
    3.8175   -5.7448   -2.3345 H   0  0  0  0  0
    5.2491   -3.8977   -2.0804 H   0  0  0  0  0
   10.2703   -6.8054   -1.5206 H   0  0  0  0  0
   14.1621   -6.7663   -3.3507 H   0  0  0  0  0
   13.3538   -5.1508   -5.0493 H   0  0  0  0  0
   11.0197   -4.3575   -4.9983 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083341

>  <PubChem CID>
16124094

>  <Formula>
C18H16ClN3O2S

>  <Molecular Weight>
373.855000

>  <IUPAC Name>
[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(S1)C(=O)N2CCCC2C3=NC(=NO3)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1=CC=C(S1)C(=O)N2CCCC2C3=NC(=NO3)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H16ClN3O2S/c1-11-7-8-15(25-11)18(23)22-9-3-6-14(22)17-20-16(21-24-17)12-4-2-5-13(19)10-12/h2,4-5,7-8,10,14H,3,6,9H2,1H3

>  <InChI Key>
ABWONHBWGCZVOP-UHFFFAOYSA-N

