
 CHEMBL3946540

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.2970    1.4527    2.5876 C   0  0  0  0  0
   -1.4899    2.2200    1.9953 C   0  0  0  0  0
   -2.5468    1.2350    1.6736 N   0  0  0  0  0
   -2.2685    0.1569    2.5377 C   0  0  0  0  0
   -3.0656   -0.9419    2.8172 C   0  0  0  0  0
   -2.5813   -1.9370    3.6732 C   0  0  0  0  0
   -1.3004   -1.8380    4.2336 C   0  0  0  0  0
   -0.4859   -0.7464    3.9371 C   0  0  0  0  0
   -0.9864    0.2333    3.0938 C   0  0  0  0  0
   -3.9327    1.7176    1.5931 C   0  0  0  0  0
   -4.1709    2.4307    0.2419 C   0  0  0  0  0
   -5.5627    2.8926    0.0475 N   0  0  0  0  0
   -5.9103    4.0568    0.8908 C   0  0  0  0  0
   -5.2560    5.3742    0.4410 C   0  0  0  0  0
   -5.5450    5.6637   -0.9315 O   0  0  0  0  0
   -5.1286    4.5848   -1.7967 C   0  0  0  0  0
   -5.8117    3.2679   -1.3655 C   0  0  0  0  0
   -5.5214    4.9465   -3.2408 C   0  0  0  0  0
   -4.4377    5.5963   -3.9238 O   0  0  0  0  0
   -3.4283    4.8037   -4.3996 C   0  0  0  0  0
   -2.1791    5.4237   -4.4761 C   0  0  0  0  0
   -1.0754    4.7184   -4.9534 C   0  0  0  0  0
   -1.2090    3.3965   -5.3701 C   0  0  0  0  0
   -2.4578    2.7803   -5.3126 C   0  0  0  0  0
   -3.5665    3.4832   -4.8312 C   0  0  0  0  0
    0.4646    5.4833   -5.0274 Cl  0  0  0  0  0
    0.4257    1.1835    1.8106 H   0  0  0  0  0
    0.1966    2.0242    3.3784 H   0  0  0  0  0
   -1.1914    2.7820    1.1035 H   0  0  0  0  0
   -1.8616    2.9435    2.7346 H   0  0  0  0  0
   -4.0445   -1.0602    2.3682 H   0  0  0  0  0
   -3.2007   -2.8025    3.8949 H   0  0  0  0  0
   -0.9364   -2.6258    4.8889 H   0  0  0  0  0
    0.5147   -0.6747    4.3491 H   0  0  0  0  0
   -4.1347    2.3878    2.4370 H   0  0  0  0  0
   -4.6507    0.8931    1.6584 H   0  0  0  0  0
   -3.9313    1.7006   -0.5433 H   0  0  0  0  0
   -3.4523    3.2486    0.1231 H   0  0  0  0  0
   -5.6886    3.8655    1.9448 H   0  0  0  0  0
   -7.0002    4.1794    0.8357 H   0  0  0  0  0
   -5.6540    6.2003    1.0394 H   0  0  0  0  0
   -4.1703    5.3604    0.5859 H   0  0  0  0  0
   -4.0396    4.4950   -1.7158 H   0  0  0  0  0
   -6.8986    3.3717   -1.4881 H   0  0  0  0  0
   -5.5112    2.4467   -2.0286 H   0  0  0  0  0
   -6.3425    5.6740   -3.2257 H   0  0  0  0  0
   -5.8951    4.0914   -3.8109 H   0  0  0  0  0
   -2.0716    6.4568   -4.1559 H   0  0  0  0  0
   -0.3513    2.8459   -5.7468 H   0  0  0  0  0
   -2.5723    1.7536   -5.6528 H   0  0  0  0  0
   -4.5238    2.9750   -4.8364 H   0  0  0  0  0
  1  9  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
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 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 43  1  0  0  0
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 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3946540

>  <PubChem CID>
71061709

>  <Formula>
C21H25ClN2O2

>  <Molecular Weight>
372.893000

>  <IUPAC Name>
(2S)-2-[(3-chlorophenoxy)methyl]-4-[2-(2,3-dihydroindol-1-yl)ethyl]morpholine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(C2=CC=CC=C21)CCN3CCOC(C3)COC4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
C1CN(C2=CC=CC=C21)CCN3CCO[C@@H](C3)COC4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H25ClN2O2/c22-18-5-3-6-19(14-18)26-16-20-15-23(12-13-25-20)10-11-24-9-8-17-4-1-2-7-21(17)24/h1-7,14,20H,8-13,15-16H2/t20-/m0/s1

>  <InChI Key>
QAJBOIGVHPCSNX-FQEVSTJZSA-N

