
 CHEMBL1795047

 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.1420    0.5613   -6.2523 C   0  0  0  0  0
   -3.5930    0.0261   -4.9054 C   0  0  0  0  0
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    0.1656   -0.5849   -3.9201 N   0  0  0  0  0
    1.4912   -0.3062   -4.4473 C   0  0  0  0  0
    1.7361   -0.9200   -5.8344 C   0  0  0  0  0
    1.6534   -2.4650   -5.8229 C   0  0  0  0  0
    1.8189   -3.0937   -7.1534 N   0  0  0  0  0
    1.7826   -2.0893   -8.2289 C   0  0  0  0  0
    0.6688   -1.0618   -7.9792 C   0  0  0  0  0
    0.8162   -0.3167   -6.7644 O   0  0  0  0  0
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    2.9482   -4.9074   -8.4182 C   0  0  0  0  0
    2.1439   -6.0568   -8.3770 C   0  0  0  0  0
    2.0823   -6.9215   -9.4710 C   0  0  0  0  0
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    3.6087   -5.4972  -10.6812 C   0  0  0  0  0
    3.6790   -4.6358   -9.5840 C   0  0  0  0  0
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   -6.0561    0.1214    1.5500 O   0  0  0  0  0
   -3.9882    0.9723   -6.8099 H   0  0  0  0  0
   -2.6817   -0.2352   -6.8463 H   0  0  0  0  0
   -2.3858    1.3429   -6.1256 H   0  0  0  0  0
   -4.3030   -0.7921   -5.0707 H   0  0  0  0  0
   -4.0691    0.8344   -4.3388 H   0  0  0  0  0
   -4.7800   -0.8545   -2.8726 H   0  0  0  0  0
   -0.7366   -2.4541   -0.5047 H   0  0  0  0  0
   -0.6342   -0.2267   -4.4357 H   0  0  0  0  0
    2.2584   -0.6437   -3.7432 H   0  0  0  0  0
    1.5528    0.7855   -4.5176 H   0  0  0  0  0
    2.7458   -0.6193   -6.1442 H   0  0  0  0  0
    0.6591   -2.7677   -5.4737 H   0  0  0  0  0
    2.3739   -2.8585   -5.0954 H   0  0  0  0  0
    2.7450   -1.5653   -8.2963 H   0  0  0  0  0
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    0.6415   -0.3384   -8.8010 H   0  0  0  0  0
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    3.9251   -3.3856   -7.2367 H   0  0  0  0  0
    1.5567   -6.2769   -7.4875 H   0  0  0  0  0
    1.4586   -7.8103   -9.4248 H   0  0  0  0  0
    2.7600   -7.3106  -11.4772 H   0  0  0  0  0
    4.1719   -5.2744  -11.5838 H   0  0  0  0  0
    4.2986   -3.7450   -9.6472 H   0  0  0  0  0
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   -5.8945    0.0142    2.5011 H   0  0  0  0  0
   -5.8229    1.0493    1.3891 H   0  0  0  0  0
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  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  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
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 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1795047

>  <PubChem CID>
56682957

>  <Formula>
C21H28ClN3O4

>  <Molecular Weight>
421.922000

>  <IUPAC Name>
4-amino-N-[(4-benzylmorpholin-2-yl)methyl]-5-chloro-2-ethoxybenzamide;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=CC=C3)Cl)N.O

>  <Isomeric SMILES>
CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=CC=C3)Cl)N.O

>  <InChI Std. ID>
InChI=1S/C21H26ClN3O3.H2O/c1-2-27-20-11-19(23)18(22)10-17(20)21(26)24-12-16-14-25(8-9-28-16)13-15-6-4-3-5-7-15;/h3-7,10-11,16H,2,8-9,12-14,23H2,1H3,(H,24,26);1H2

>  <InChI Key>
CDBNYLXUONIOAT-UHFFFAOYSA-N

