
 CHEMBL553089

 66 69  0  0  0  0  0  0  0  0999 V2000
    2.8955   -0.9265    2.7179 C   0  0  0  0  0
    4.1997   -0.6182    1.9603 C   0  0  0  0  0
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    3.5312   -1.4738   -0.4146 C   0  0  0  0  0
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    6.2495    7.0090   -0.4599 C   0  0  0  0  0
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    6.1702    4.6449   -0.0114 C   0  0  0  0  0
    6.5605    3.3528    0.0400 N   0  0  0  0  0
    8.1160    2.7226   -0.5714 S   0  0  0  0  0
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    8.5003    2.9509   -2.3177 C   0  0  0  0  0
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    9.5101    4.2740   -4.1029 C   0  0  0  0  0
    9.0699    3.3344   -5.0482 C   0  0  0  0  0
    8.3449    2.2026   -4.6179 C   0  0  0  0  0
    8.0607    2.0191   -3.2612 C   0  0  0  0  0
    9.3477    3.5629   -6.3608 O   0  0  0  0  0
    8.8395    2.8469   -7.4240 C   0  0  0  0  0
   10.1945    5.3641   -4.5455 O   0  0  0  0  0
   10.2942    6.5845   -3.9021 C   0  0  0  0  0
    2.8910    3.2986   -2.7886 Cl  0  0  0  0  0
    2.8251   -0.2918    3.6270 H   0  0  0  0  0
    2.8888   -1.9890    3.0412 H   0  0  0  0  0
    1.9865   -0.7496    2.1131 H   0  0  0  0  0
    5.0127   -0.8242    2.6949 H   0  0  0  0  0
    6.0274   -2.5695    1.6723 H   0  0  0  0  0
    6.3821   -4.1272   -0.1789 H   0  0  0  0  0
    4.9607   -4.0500   -2.1802 H   0  0  0  0  0
    3.1252   -3.0596   -3.4367 H   0  0  0  0  0
    1.3313   -1.3866   -3.6411 H   0  0  0  0  0
    0.9303    0.2423   -1.8277 H   0  0  0  0  0
    2.2895    0.2202    0.1878 H   0  0  0  0  0
    4.1811    1.3540    2.4871 H   0  0  0  0  0
    5.6324    0.6475   -0.0222 H   0  0  0  0  0
    6.3782    0.9529    1.6067 H   0  0  0  0  0
    3.5543    3.3319    1.4207 H   0  0  0  0  0
    3.2960    6.1187    1.0384 H   0  0  0  0  0
    4.4925    8.1237    0.1420 H   0  0  0  0  0
    6.7667    7.8785   -0.8440 H   0  0  0  0  0
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    9.2490    3.2648   -8.3671 H   0  0  0  0  0
    7.7329    2.9454   -7.4490 H   0  0  0  0  0
    9.1324    1.7785   -7.3576 H   0  0  0  0  0
   11.3432    6.7570   -3.5874 H   0  0  0  0  0
    9.6147    6.6770   -3.0306 H   0  0  0  0  0
   10.0013    7.3820   -4.6164 H   0  0  0  0  0
    2.9590    3.9037   -1.5567 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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  1 40  1  0  0  0
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  4 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL553089

>  <PubChem CID>
45261532

>  <Formula>
C29H29ClN2O4S

>  <Molecular Weight>
537.071000

>  <IUPAC Name>
N-[[1-(3,4-dimethoxyphenyl)sulfonylindol-2-yl]methyl]-1-naphthalen-1-ylethanamine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC3=CC4=CC=CC=C4N3S(=O)(=O)C5=CC(=C(C=C5)OC)OC.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC3=CC4=CC=CC=C4N3S(=O)(=O)C5=CC(=C(C=C5)OC)OC.Cl

>  <InChI Std. ID>
InChI=1S/C29H28N2O4S.ClH/c1-20(25-13-8-11-21-9-4-6-12-26(21)25)30-19-23-17-22-10-5-7-14-27(22)31(23)36(32,33)24-15-16-28(34-2)29(18-24)35-3;/h4-18,20,30H,19H2,1-3H3;1H

>  <InChI Key>
BLNYQEZJKRMJNC-UHFFFAOYSA-N

