
 CHEMBL3633659

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.8539   -0.8133    0.2991 C   0  0  0  0  0
    2.6905    0.2565   -0.7047 N   0  0  0  0  0
    1.7097   -0.1821   -1.7452 C   0  0  0  0  0
    2.1497   -1.4449   -2.4886 C   0  0  0  0  0
    1.7463   -2.5296   -2.0491 O   0  0  0  0  0
    3.0175   -1.4060   -3.6875 C   0  0  0  0  0
    3.5960   -0.3238   -4.3557 C   0  0  0  0  0
    4.3102   -0.8286   -5.4233 N   0  0  0  0  0
    4.2286   -2.1912   -5.4854 C   0  0  0  0  0
    4.7977   -3.0848   -6.4026 C   0  0  0  0  0
    4.5339   -4.4457   -6.2342 C   0  0  0  0  0
    3.7339   -4.8896   -5.1874 C   0  0  0  0  0
    3.1797   -3.9783   -4.2795 C   0  0  0  0  0
    3.4258   -2.5922   -4.4220 C   0  0  0  0  0
    3.6199    1.1498   -4.1770 C   0  0  0  0  0
    3.0757    1.7049   -5.3669 O   0  0  0  0  0
    2.1691    1.4561    0.0076 C   0  0  0  0  0
    2.0651    2.6733   -0.9189 C   0  0  0  0  0
    1.0168    2.8594   -1.5451 O   0  0  0  0  0
    3.1408    3.5329   -1.0471 N   0  0  0  0  0
    3.0516    4.6505   -1.9923 C   0  0  0  0  0
    3.5944    5.9350   -1.3620 C   0  0  0  0  0
    4.9330    5.7439   -0.8764 O   0  0  0  0  0
    4.9725    4.7024    0.1119 C   0  0  0  0  0
    4.4759    3.3673   -0.4624 C   0  0  0  0  0
    3.5211   -0.4866    1.1051 H   0  0  0  0  0
    3.3222   -1.7023   -0.1342 H   0  0  0  0  0
    1.8967   -1.1049    0.7494 H   0  0  0  0  0
    1.4999    0.5890   -2.4869 H   0  0  0  0  0
    0.7387   -0.4025   -1.2796 H   0  0  0  0  0
    4.8065   -0.2538   -6.0918 H   0  0  0  0  0
    5.4212   -2.7388   -7.2209 H   0  0  0  0  0
    4.9573   -5.1655   -6.9308 H   0  0  0  0  0
    3.5332   -5.9515   -5.0696 H   0  0  0  0  0
    2.5571   -4.3477   -3.4688 H   0  0  0  0  0
    4.6497    1.5079   -4.0792 H   0  0  0  0  0
    3.0597    1.5275   -3.3299 H   0  0  0  0  0
    2.1307    1.4702   -5.3748 H   0  0  0  0  0
    2.7924    1.7076    0.8711 H   0  0  0  0  0
    1.1682    1.2668    0.4191 H   0  0  0  0  0
    2.0258    4.8084   -2.3374 H   0  0  0  0  0
    3.6617    4.3724   -2.8601 H   0  0  0  0  0
    3.6182    6.7371   -2.1062 H   0  0  0  0  0
    2.9580    6.2647   -0.5319 H   0  0  0  0  0
    6.0085    4.6048    0.4501 H   0  0  0  0  0
    4.3653    5.0092    0.9723 H   0  0  0  0  0
    5.1337    3.0491   -1.2799 H   0  0  0  0  0
    4.5040    2.5962    0.3068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
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 22 44  1  0  0  0
 23 24  1  0  0  0
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 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633659

>  <PubChem CID>
122195449

>  <Formula>
C18H23N3O4

>  <Molecular Weight>
345.399000

>  <IUPAC Name>
1-[2-(hydroxymethyl)-1H-indol-3-yl]-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethanone

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC(=O)C1=C(NC2=CC=CC=C21)CO)CC(=O)N3CCOCC3

>  <Isomeric SMILES>
CN(CC(=O)C1=C(NC2=CC=CC=C21)CO)CC(=O)N3CCOCC3

>  <InChI Std. ID>
InChI=1S/C18H23N3O4/c1-20(11-17(24)21-6-8-25-9-7-21)10-16(23)18-13-4-2-3-5-14(13)19-15(18)12-22/h2-5,19,22H,6-12H2,1H3

>  <InChI Key>
KAANUQQTPNRUIG-UHFFFAOYSA-N

