
 GR 113808

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.7258    3.9406    6.7073 C   0  0  0  0  0
    8.3676    3.8199    5.4170 N   0  0  0  0  0
    7.6739    3.8072    4.2360 C   0  0  0  0  0
    8.5771    3.7074    3.1910 C   0  0  0  0  0
    9.8794    3.6504    3.7854 C   0  0  0  0  0
   11.1867    3.5526    3.2599 C   0  0  0  0  0
   12.2850    3.5156    4.1233 C   0  0  0  0  0
   12.1006    3.5764    5.4994 C   0  0  0  0  0
   10.8195    3.6788    6.0495 C   0  0  0  0  0
    9.7196    3.7160    5.1758 C   0  0  0  0  0
    8.2428    3.6981    1.7727 C   0  0  0  0  0
    9.0753    3.7054    0.8735 O   0  0  0  0  0
    6.8930    3.7372    1.5642 O   0  0  0  0  0
    6.4746    3.9855    0.2156 C   0  0  0  0  0
    6.5843    5.4811   -0.1119 C   0  0  0  0  0
    5.8845    6.3466    0.9489 C   0  0  0  0  0
    5.8974    7.8233    0.5502 C   0  0  0  0  0
    5.3051    8.0741   -0.7715 N   0  0  0  0  0
    6.0060    7.2839   -1.7956 C   0  0  0  0  0
    6.0330    5.7785   -1.5110 C   0  0  0  0  0
    3.8444    7.8654   -0.8133 C   0  0  0  0  0
    3.0110    8.7642    0.1279 C   0  0  0  0  0
    3.2595   10.2014   -0.1618 N   0  0  0  0  0
    2.3726   11.2588    0.8062 S   0  0  0  0  0
    0.9889   11.1023    0.4201 O   0  0  0  0  0
    2.8042   11.0828    2.1752 O   0  0  0  0  0
    2.9472   12.8346    0.2142 C   0  0  0  0  0
    8.4694    3.9957    7.5033 H   0  0  0  0  0
    7.0885    3.0647    6.8539 H   0  0  0  0  0
    7.1237    4.8536    6.7061 H   0  0  0  0  0
    6.5937    3.8845    4.2249 H   0  0  0  0  0
   11.3432    3.5057    2.1847 H   0  0  0  0  0
   13.2880    3.4388    3.7115 H   0  0  0  0  0
   12.9648    3.5457    6.1587 H   0  0  0  0  0
   10.6953    3.7280    7.1260 H   0  0  0  0  0
    5.4311    3.6573    0.1458 H   0  0  0  0  0
    7.0462    3.3712   -0.4907 H   0  0  0  0  0
    7.6464    5.7603   -0.0998 H   0  0  0  0  0
    6.3915    6.2418    1.9155 H   0  0  0  0  0
    4.8546    6.0011    1.1007 H   0  0  0  0  0
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    5.5645    7.4665   -2.7828 H   0  0  0  0  0
    7.0391    7.6493   -1.8679 H   0  0  0  0  0
    5.0245    5.3610   -1.6174 H   0  0  0  0  0
    6.6553    5.2809   -2.2648 H   0  0  0  0  0
    3.5798    6.8223   -0.6071 H   0  0  0  0  0
    3.5048    8.0739   -1.8367 H   0  0  0  0  0
    3.2333    8.5432    1.1761 H   0  0  0  0  0
    1.9517    8.5447   -0.0489 H   0  0  0  0  0
    3.1370   10.3988   -1.1551 H   0  0  0  0  0
    4.0219   12.9114    0.3830 H   0  0  0  0  0
    2.4221   13.6146    0.7698 H   0  0  0  0  0
    2.7081   12.9166   -0.8484 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
GR 113808

>  <PubChem CID>
119376

>  <Formula>
C19H27N3O4S

>  <Molecular Weight>
393.502000

>  <IUPAC Name>
[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-methylindole-3-carboxylate

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C

>  <Isomeric SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3

>  <InChI Key>
MOZPSIXKYJUTKI-UHFFFAOYSA-N

