
 CHEMBL1203120

 59 60  0  0  0  0  0  0  0  0999 V2000
    7.1934   -4.0871   -0.5595 C   0  0  0  0  0
    6.5681   -2.6970   -0.4625 C   0  0  0  0  0
    7.4688   -1.6749   -0.9724 N   0  0  0  0  0
    7.1046   -0.3553   -0.9753 C   0  0  0  0  0
    5.9981   -0.0567   -0.5428 O   0  0  0  0  0
    7.9947    0.7680   -1.4816 C   0  0  0  0  0
    9.3103    0.5992   -2.0113 C   0  0  0  0  0
   10.0384    1.7175   -2.4454 C   0  0  0  0  0
    9.5012    2.9968   -2.3695 C   0  0  0  0  0
    8.2151    3.1958   -1.8552 C   0  0  0  0  0
    7.4736    2.0858   -1.4180 C   0  0  0  0  0
    7.6259    4.5956   -1.7730 C   0  0  0  0  0
    8.4432    5.5036   -0.8277 C   0  0  0  0  0
    7.8807    6.8643   -0.7859 N   0  0  0  0  0
    8.5644    7.7521    0.1806 C   0  0  0  0  0
   10.0603    7.9404   -0.1469 C   0  0  0  0  0
    7.8428    9.1225    0.2541 C   0  0  0  0  0
    7.7844    9.8837   -1.0856 C   0  0  0  0  0
    7.1252   11.2348   -0.9291 C   0  0  0  0  0
    5.7793   11.3365   -0.5013 C   0  0  0  0  0
    5.2275   12.6091   -0.3738 C   0  0  0  0  0
    5.9220   13.7203   -0.6445 C   0  0  0  0  0
    7.2440   13.6830   -1.0731 C   0  0  0  0  0
    7.8540   12.4226   -1.2173 C   0  0  0  0  0
    5.1480   14.7849   -0.4363 O   0  0  0  0  0
    3.8925   14.3400   -0.0088 C   0  0  0  0  0
    3.9968   12.9446    0.0126 O   0  0  0  0  0
    7.5203    5.1562   -3.0594 O   0  0  0  0  0
    9.8877   -0.6127   -2.1109 O   0  0  0  0  0
    1.6129    2.1099   -2.6396 Cl  0  0  0  0  0
    6.4863   -4.8442   -0.1596 H   0  0  0  0  0
    8.1323   -4.1272    0.0329 H   0  0  0  0  0
    7.4189   -4.3328   -1.6191 H   0  0  0  0  0
    6.3339   -2.4866    0.6040 H   0  0  0  0  0
    5.6240   -2.6891   -1.0496 H   0  0  0  0  0
    8.3770   -1.9820   -1.3224 H   0  0  0  0  0
   11.0362    1.5909   -2.8473 H   0  0  0  0  0
   10.0935    3.8339   -2.7150 H   0  0  0  0  0
    6.4798    2.2547   -1.0228 H   0  0  0  0  0
    6.5963    4.5408   -1.3563 H   0  0  0  0  0
    9.4831    5.5436   -1.2072 H   0  0  0  0  0
    8.4469    5.0558    0.1919 H   0  0  0  0  0
    6.8762    6.7886   -0.4980 H   0  0  0  0  0
    8.5017    7.3073    1.2002 H   0  0  0  0  0
   10.2075    8.3142   -1.1802 H   0  0  0  0  0
   10.6205    6.9906   -0.0378 H   0  0  0  0  0
   10.5184    8.6556    0.5689 H   0  0  0  0  0
    8.3604    9.7552    1.0089 H   0  0  0  0  0
    6.8068    8.9510    0.6177 H   0  0  0  0  0
    7.2218    9.2892   -1.8368 H   0  0  0  0  0
    8.8144   10.0322   -1.4681 H   0  0  0  0  0
    5.1886   10.4580   -0.2770 H   0  0  0  0  0
    7.7867   14.5943   -1.2880 H   0  0  0  0  0
    8.8833   12.3691   -1.5488 H   0  0  0  0  0
    3.6721   14.7272    1.0087 H   0  0  0  0  0
    3.1056   14.6580   -0.7252 H   0  0  0  0  0
    8.4320    5.3934   -3.3720 H   0  0  0  0  0
   10.7790   -0.7339   -2.4691 H   0  0  0  0  0
    1.7820    0.7488   -2.5339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 39  1  0  0  0
 12 28  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
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 17 18  1  0  0  0
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 17 49  1  0  0  0
 18 19  1  0  0  0
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 18 51  1  0  0  0
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 19 20  2  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
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 25 26  1  0  0  0
 26 27  1  0  0  0
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 29 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203120

>  <PubChem CID>
49860674

>  <Formula>
C22H29ClN2O5

>  <Molecular Weight>
436.933000

>  <IUPAC Name>
5-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-N-ethyl-2-hydroxybenzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCNC(=O)C1=C(C=CC(=C1)C(CNC(C)CCC2=CC3=C(C=C2)OCO3)O)O.Cl

>  <Isomeric SMILES>
CCNC(=O)C1=C(C=CC(=C1)C(CNC(C)CCC2=CC3=C(C=C2)OCO3)O)O.Cl

>  <InChI Std. ID>
InChI=1S/C22H28N2O5.ClH/c1-3-23-22(27)17-11-16(7-8-18(17)25)19(26)12-24-14(2)4-5-15-6-9-20-21(10-15)29-13-28-20;/h6-11,14,19,24-26H,3-5,12-13H2,1-2H3,(H,23,27);1H

>  <InChI Key>
DFUFALOOCUJBOB-UHFFFAOYSA-N

