
 CHEMBL1081793

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.4783    1.8627   -3.1736 C   0  0  0  0  0
    3.9594    1.8255   -3.0485 C   0  0  0  0  0
    3.4779    1.7542   -1.6546 N   0  0  0  0  0
    2.0205    1.5311   -1.6541 C   0  0  0  0  0
    1.4619    1.4238   -0.2345 C   0  0  0  0  0
    1.7768    2.6729    0.5803 C   0  0  0  0  0
    3.2825    2.9535    0.5509 C   0  0  0  0  0
    3.8215    2.9759   -0.8969 C   0  0  0  0  0
    3.6203    4.1827    1.2737 N   0  0  0  0  0
    3.2657    5.4436    0.8653 C   0  0  0  0  0
    3.8437    6.3533    1.7275 C   0  0  0  0  0
    4.5365    5.6219    2.7342 C   0  0  0  0  0
    4.3595    4.2615    2.4413 C   0  0  0  0  0
    4.9016    3.2569    3.2610 C   0  0  0  0  0
    5.6366    3.6331    4.3921 C   0  0  0  0  0
    5.8398    4.9732    4.7006 C   0  0  0  0  0
    5.2988    5.9651    3.8742 C   0  0  0  0  0
    6.5406    5.4523    5.7747 O   0  0  0  0  0
    7.1144    4.4921    6.6522 C   0  0  0  0  0
    3.7036    8.0702    1.5898 S   0  0  0  0  0
    4.8461    8.6369    2.2724 O   0  0  0  0  0
    3.4640    8.2962    0.1757 O   0  0  0  0  0
    2.2423    8.5132    2.4835 C   0  0  0  0  0
    1.1766    9.1284    1.8141 C   0  0  0  0  0
    0.0357    9.5019    2.5275 C   0  0  0  0  0
   -0.0342    9.2617    3.8998 C   0  0  0  0  0
    1.0369    8.6561    4.5505 C   0  0  0  0  0
    2.1813    8.2818    3.8587 C   0  0  0  0  0
    0.9637    8.4342    5.8691 F   0  0  0  0  0
    5.7649    1.7960   -4.2288 H   0  0  0  0  0
    5.9402    1.0217   -2.6466 H   0  0  0  0  0
    5.9004    2.7940   -2.7836 H   0  0  0  0  0
    3.6179    0.9329   -3.5876 H   0  0  0  0  0
    3.5309    2.6936   -3.5656 H   0  0  0  0  0
    1.7908    0.5952   -2.1781 H   0  0  0  0  0
    1.5044    2.3396   -2.1885 H   0  0  0  0  0
    0.3766    1.2764   -0.2762 H   0  0  0  0  0
    1.8848    0.5422    0.2638 H   0  0  0  0  0
    1.2167    3.5218    0.1682 H   0  0  0  0  0
    1.4328    2.5415    1.6133 H   0  0  0  0  0
    3.7852    2.1286    1.0698 H   0  0  0  0  0
    3.4466    3.8580   -1.4314 H   0  0  0  0  0
    4.9115    3.0797   -0.8348 H   0  0  0  0  0
    2.6631    5.6077   -0.0194 H   0  0  0  0  0
    4.7644    2.2028    3.0401 H   0  0  0  0  0
    6.0438    2.8398    5.0111 H   0  0  0  0  0
    5.4804    7.0080    4.1238 H   0  0  0  0  0
    7.6347    5.0345    7.4474 H   0  0  0  0  0
    7.8534    3.8735    6.1324 H   0  0  0  0  0
    6.3409    3.8750    7.1215 H   0  0  0  0  0
    1.2288    9.3284    0.7453 H   0  0  0  0  0
   -0.7938    9.9849    2.0162 H   0  0  0  0  0
   -0.9130    9.5495    4.4692 H   0  0  0  0  0
    3.0039    7.8295    4.4025 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  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1081793

>  <PubChem CID>
46880531

>  <Formula>
C22H25FN2O3S

>  <Molecular Weight>
416.511000

>  <IUPAC Name>
1-(1-ethylpiperidin-3-yl)-3-(3-fluorophenyl)sulfonyl-5-methoxyindole

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1CCCC(C1)N2C=C(C3=C2C=CC(=C3)OC)S(=O)(=O)C4=CC=CC(=C4)F

>  <Isomeric SMILES>
CCN1CCCC(C1)N2C=C(C3=C2C=CC(=C3)OC)S(=O)(=O)C4=CC=CC(=C4)F

>  <InChI Std. ID>
InChI=1S/C22H25FN2O3S/c1-3-24-11-5-7-17(14-24)25-15-22(20-13-18(28-2)9-10-21(20)25)29(26,27)19-8-4-6-16(23)12-19/h4,6,8-10,12-13,15,17H,3,5,7,11,14H2,1-2H3

>  <InChI Key>
ANKIDBINXHGJGY-UHFFFAOYSA-N

