
 CHEMBL603736

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.3745    4.9294   -0.1968 C   0  0  0  0  0
    2.8642    4.6242   -0.0949 C   0  0  0  0  0
    3.2368    3.3763    0.7463 C   0  0  0  0  0
    2.6776    3.4993    2.1792 C   0  0  0  0  0
    2.6756    2.0840    0.1265 C   0  0  0  0  0
    4.7829    3.2887    0.8338 C   0  0  0  0  0
    5.3722    3.5156    1.8894 O   0  0  0  0  0
    5.4077    3.0002   -0.3704 N   0  0  0  0  0
    6.7907    2.8206   -0.5912 C   0  0  0  0  0
    7.7308    2.7480    0.4439 C   0  0  0  0  0
    9.1066    2.6390    0.1813 C   0  0  0  0  0
    9.5273    2.5231   -1.1383 C   0  0  0  0  0
   10.8955    2.2776   -1.7037 C   0  0  0  0  0
   10.6842    2.5572   -3.1986 C   0  0  0  0  0
    9.2147    2.2617   -3.5013 C   0  0  0  0  0
    8.5789    2.5282   -2.1710 C   0  0  0  0  0
    7.2220    2.6876   -1.9156 C   0  0  0  0  0
   10.2168    2.5913    1.5707 S   0  0  0  0  0
    9.7219    1.5784    2.4809 O   0  0  0  0  0
   11.5768    2.5215    1.0692 O   0  0  0  0  0
   10.0549    4.1041    2.3098 N   0  0  0  0  0
    8.8690    4.3615    3.1740 C   0  0  0  0  0
    9.1608    5.5777    4.0619 C   0  0  0  0  0
    9.4506    6.7376    3.2620 O   0  0  0  0  0
   10.6047    6.5029    2.4388 C   0  0  0  0  0
   10.3975    5.3043    1.5008 C   0  0  0  0  0
    1.2194    5.8093   -0.8301 H   0  0  0  0  0
    0.9394    5.1526    0.7814 H   0  0  0  0  0
    0.8229    4.0983   -0.6448 H   0  0  0  0  0
    3.3681    5.5050    0.3254 H   0  0  0  0  0
    3.2543    4.5192   -1.1149 H   0  0  0  0  0
    2.9896    4.4401    2.6476 H   0  0  0  0  0
    3.0392    2.6819    2.8148 H   0  0  0  0  0
    1.5836    3.4609    2.1971 H   0  0  0  0  0
    2.9125    2.0043   -0.9397 H   0  0  0  0  0
    1.5856    2.0309    0.2216 H   0  0  0  0  0
    3.0938    1.1995    0.6210 H   0  0  0  0  0
    4.8259    2.9744   -1.1984 H   0  0  0  0  0
    7.4073    2.7414    1.4785 H   0  0  0  0  0
   11.6547    2.9577   -1.3121 H   0  0  0  0  0
   11.1902    1.2360   -1.5376 H   0  0  0  0  0
   10.8862    3.6188   -3.3966 H   0  0  0  0  0
   11.3659    1.9787   -3.8306 H   0  0  0  0  0
    8.8289    2.9137   -4.2896 H   0  0  0  0  0
    9.0718    1.2122   -3.7799 H   0  0  0  0  0
    6.5194    2.6948   -2.7431 H   0  0  0  0  0
    8.6551    3.4983    3.8097 H   0  0  0  0  0
    7.9997    4.5863    2.5508 H   0  0  0  0  0
    8.2856    5.8093    4.6774 H   0  0  0  0  0
   10.0053    5.3872    4.7351 H   0  0  0  0  0
   10.7773    7.4096    1.8496 H   0  0  0  0  0
   11.4767    6.3518    3.0856 H   0  0  0  0  0
    9.5721    5.5181    0.8113 H   0  0  0  0  0
   11.3114    5.1401    0.9223 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 17 46  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL603736

>  <PubChem CID>
46224661

>  <Formula>
C19H28N2O4S

>  <Molecular Weight>
380.503000

>  <IUPAC Name>
2,2-dimethyl-N-(7-morpholin-4-ylsulfonyl-2,3-dihydro-1H-inden-5-yl)butanamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)(C)C(=O)NC1=CC(=C2CCCC2=C1)S(=O)(=O)N3CCOCC3

>  <Isomeric SMILES>
CCC(C)(C)C(=O)NC1=CC(=C2CCCC2=C1)S(=O)(=O)N3CCOCC3

>  <InChI Std. ID>
InChI=1S/C19H28N2O4S/c1-4-19(2,3)18(22)20-15-12-14-6-5-7-16(14)17(13-15)26(23,24)21-8-10-25-11-9-21/h12-13H,4-11H2,1-3H3,(H,20,22)

>  <InChI Key>
HWFCLBPSZFIZHU-UHFFFAOYSA-N

