
 CHEMBL474219

 56 59  0  0  0  0  0  0  0  0999 V2000
   12.1745    3.0171    2.6288 C   0  0  0  0  0
   10.9274    2.1125    1.7552 S   0  0  0  0  0
   10.6971    2.8373    0.5200 O   0  0  0  0  0
   11.3523    0.7257    1.7678 O   0  0  0  0  0
    9.4172    2.2065    2.7069 C   0  0  0  0  0
    9.3743    3.0723    3.8172 C   0  0  0  0  0
    8.2452    3.1276    4.6323 C   0  0  0  0  0
    7.1468    2.3328    4.3410 C   0  0  0  0  0
    7.1772    1.4847    3.2317 C   0  0  0  0  0
    8.3073    1.3877    2.3874 C   0  0  0  0  0
    8.2222    0.4444    1.2469 C   0  0  0  0  0
    7.9407   -0.9205    1.4614 C   0  0  0  0  0
    7.7971   -1.8227    0.3943 C   0  0  0  0  0
    7.9001   -1.3694   -0.9210 C   0  0  0  0  0
    8.2144   -0.0246   -1.1489 C   0  0  0  0  0
    8.3499    0.8721   -0.0816 C   0  0  0  0  0
    7.7905   -2.2581   -2.1097 C   0  0  0  0  0
    8.6610   -2.1192   -2.9739 O   0  0  0  0  0
    6.7427   -3.1715   -2.2617 N   0  0  0  0  0
    5.5217   -3.2113   -1.4537 C   0  0  0  0  0
    4.4223   -2.4043   -2.0898 C   0  0  0  0  0
    3.5400   -1.5249   -1.2358 C   0  0  0  0  0
    4.4955   -0.9015   -2.2121 C   0  0  0  0  0
    6.7323   -3.9922   -3.4850 C   0  0  0  0  0
    7.5014   -5.3203   -3.4056 C   0  0  0  0  0
    9.0181   -5.2375   -3.4045 C   0  0  0  0  0
    9.3811   -6.5940   -2.8531 C   0  0  0  0  0
    8.3189   -6.7806   -1.7890 C   0  0  0  0  0
    7.1361   -6.1039   -2.2501 O   0  0  0  0  0
   12.2760    2.6260    3.6424 H   0  0  0  0  0
   11.9182    4.0790    2.6331 H   0  0  0  0  0
   13.1196    2.8853    2.0958 H   0  0  0  0  0
   10.2046    3.7181    4.0818 H   0  0  0  0  0
    8.2243    3.7903    5.4946 H   0  0  0  0  0
    6.2617    2.3717    4.9714 H   0  0  0  0  0
    6.2905    0.8873    3.0197 H   0  0  0  0  0
    7.8359   -1.2977    2.4777 H   0  0  0  0  0
    7.6200   -2.8732    0.6071 H   0  0  0  0  0
    8.3587    0.3331   -2.1669 H   0  0  0  0  0
    8.5583    1.9143   -0.3143 H   0  0  0  0  0
    5.6987   -2.8546   -0.4421 H   0  0  0  0  0
    5.2037   -4.2570   -1.3630 H   0  0  0  0  0
    3.9424   -2.9431   -2.8996 H   0  0  0  0  0
    3.7655   -1.4197   -0.1804 H   0  0  0  0  0
    2.4820   -1.4826   -1.4678 H   0  0  0  0  0
    4.0887   -0.4498   -3.1101 H   0  0  0  0  0
    5.3500   -0.3739   -1.8102 H   0  0  0  0  0
    7.1144   -3.3995   -4.3246 H   0  0  0  0  0
    5.6877   -4.2244   -3.7239 H   0  0  0  0  0
    7.2003   -5.9170   -4.2783 H   0  0  0  0  0
    9.3882   -4.4725   -2.7173 H   0  0  0  0  0
    9.4337   -5.0478   -4.3982 H   0  0  0  0  0
    9.2714   -7.3567   -3.6336 H   0  0  0  0  0
   10.3992   -6.6508   -2.4594 H   0  0  0  0  0
    8.0933   -7.8341   -1.6023 H   0  0  0  0  0
    8.6217   -6.3140   -0.8455 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  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL474219

>  <PubChem CID>
44572046

>  <Formula>
C23H27NO4S

>  <Molecular Weight>
413.532000

>  <IUPAC Name>
N-(cyclopropylmethyl)-4-(2-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)benzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)C(=O)N(CC3CC3)CC4CCCO4

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)C(=O)N(CC3CC3)CC4CCCO4

>  <InChI Std. ID>
InChI=1S/C23H27NO4S/c1-29(26,27)22-7-3-2-6-21(22)18-10-12-19(13-11-18)23(25)24(15-17-8-9-17)16-20-5-4-14-28-20/h2-3,6-7,10-13,17,20H,4-5,8-9,14-16H2,1H3

>  <InChI Key>
BRUMRVHYUJSDAO-UHFFFAOYSA-N

