
 SMR000030768

 53 56  0  0  0  0  0  0  0  0999 V2000
    8.2863    3.6747   -2.1733 C   0  0  0  0  0
    7.6260    2.7229   -1.2650 C   0  0  0  0  0
    6.3270    2.5074   -0.8555 C   0  0  0  0  0
    6.3050    1.4650    0.0526 N   0  0  0  0  0
    7.5677    1.0907    0.1542 C   0  0  0  0  0
    8.4238    1.8148   -0.6290 O   0  0  0  0  0
    8.1366    0.0448    0.9966 C   0  0  0  0  0
    7.2746   -0.7556    1.7678 C   0  0  0  0  0
    7.7743   -1.7544    2.6102 C   0  0  0  0  0
    9.1470   -1.9703    2.6947 C   0  0  0  0  0
   10.0160   -1.1904    1.9354 C   0  0  0  0  0
    9.5116   -0.1955    1.0952 C   0  0  0  0  0
   10.3965    0.5288    0.3938 F   0  0  0  0  0
    5.0777    3.2447   -1.2123 C   0  0  0  0  0
    4.4573    2.7309   -2.4572 N   0  0  0  0  0
    3.3337    3.6187   -2.8130 C   0  0  0  0  0
    2.5818    3.1467   -4.0606 C   0  0  0  0  0
    2.1124    1.6948   -3.9423 C   0  0  0  0  0
    3.2965    0.8161   -3.5327 C   0  0  0  0  0
    3.9874    1.3463   -2.2736 C   0  0  0  0  0
    0.9323    1.5492   -2.9756 C   0  0  0  0  0
    0.4569    2.4855   -2.3414 O   0  0  0  0  0
    0.4297    0.2737   -2.8880 N   0  0  0  0  0
   -0.6102   -0.0483   -1.9403 C   0  0  0  0  0
   -0.8628   -1.5223   -1.9649 C   0  0  0  0  0
   -1.9992   -2.1901   -2.3795 C   0  0  0  0  0
   -1.8782   -3.6040   -2.2478 C   0  0  0  0  0
   -0.6531   -3.9712   -1.7389 C   0  0  0  0  0
    0.3373   -2.6181   -1.4093 S   0  0  0  0  0
    9.3236    3.8500   -1.8698 H   0  0  0  0  0
    7.7709    4.6404   -2.1704 H   0  0  0  0  0
    8.2889    3.2882   -3.1968 H   0  0  0  0  0
    6.1969   -0.5957    1.7167 H   0  0  0  0  0
    7.0885   -2.3578    3.2001 H   0  0  0  0  0
    9.5390   -2.7412    3.3521 H   0  0  0  0  0
   11.0892   -1.3442    1.9911 H   0  0  0  0  0
    5.3400    4.3023   -1.3451 H   0  0  0  0  0
    4.3725    3.1963   -0.3723 H   0  0  0  0  0
    3.7211    4.6244   -3.0197 H   0  0  0  0  0
    2.6377    3.7170   -1.9708 H   0  0  0  0  0
    1.7316    3.8138   -4.2464 H   0  0  0  0  0
    3.2454    3.2359   -4.9307 H   0  0  0  0  0
    1.7440    1.3693   -4.9250 H   0  0  0  0  0
    2.9890   -0.2214   -3.3614 H   0  0  0  0  0
    4.0224    0.7886   -4.3565 H   0  0  0  0  0
    3.3075    1.2700   -1.4150 H   0  0  0  0  0
    4.8355    0.6805   -2.0768 H   0  0  0  0  0
    0.8045   -0.4671   -3.4652 H   0  0  0  0  0
   -1.5103    0.5109   -2.2191 H   0  0  0  0  0
   -0.3041    0.2853   -0.9428 H   0  0  0  0  0
   -2.8822   -1.6870   -2.7564 H   0  0  0  0  0
   -2.6512   -4.3153   -2.5113 H   0  0  0  0  0
   -0.2921   -4.9707   -1.5375 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  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 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
SMR000030768

>  <PubChem CID>
3239927

>  <Formula>
C22H24FN3O2S

>  <Molecular Weight>
413.511000

>  <IUPAC Name>
1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(N=C(O1)C2=CC=CC=C2F)CN3CCC(CC3)C(=O)NCC4=CC=CS4

>  <Isomeric SMILES>
CC1=C(N=C(O1)C2=CC=CC=C2F)CN3CCC(CC3)C(=O)NCC4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C22H24FN3O2S/c1-15-20(25-22(28-15)18-6-2-3-7-19(18)23)14-26-10-8-16(9-11-26)21(27)24-13-17-5-4-12-29-17/h2-7,12,16H,8-11,13-14H2,1H3,(H,24,27)

>  <InChI Key>
ABQDJTCVUAGQEB-UHFFFAOYSA-N

