
 CHEMBL1203100

 68 69  0  0  0  0  0  0  0  0999 V2000
    4.9489    0.0954   -2.8206 C   0  0  0  0  0
    5.8054   -0.6935   -1.8068 C   0  0  0  0  0
    7.0297   -1.3849   -2.4789 C   0  0  0  0  0
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    6.3287    0.2017   -0.7469 N   0  0  0  0  0
    5.2882    0.8932    0.0334 C   0  0  0  0  0
    5.9172    1.7316    1.1692 C   0  0  0  0  0
    4.9484    2.6109    1.9593 C   0  0  0  0  0
    3.5550    2.5927    1.7452 C   0  0  0  0  0
    2.6900    3.4383    2.4800 C   0  0  0  0  0
    3.2552    4.3167    3.4365 C   0  0  0  0  0
    4.6401    4.3231    3.6508 C   0  0  0  0  0
    5.4755    3.4804    2.9220 C   0  0  0  0  0
    2.4676    5.1392    4.1627 O   0  0  0  0  0
    1.2032    3.4165    2.2446 C   0  0  0  0  0
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    0.5943    2.3649    1.6222 N   0  0  0  0  0
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    6.6314    0.9043    2.0533 O   0  0  0  0  0
   -3.8933    6.0618   -2.1631 Cl  0  0  0  0  0
    4.0683    0.5638   -2.3426 H   0  0  0  0  0
    5.5565    0.8792   -3.3211 H   0  0  0  0  0
    4.4966   -0.5638   -3.5752 H   0  0  0  0  0
    5.1697   -1.4795   -1.3410 H   0  0  0  0  0
    7.6090   -1.8829   -1.6701 H   0  0  0  0  0
    7.6929   -0.6088   -2.9169 H   0  0  0  0  0
    6.1539   -3.2950   -3.0514 H   0  0  0  0  0
    7.7401   -2.9361   -3.8062 H   0  0  0  0  0
    7.6569   -0.5293   -5.2647 H   0  0  0  0  0
    3.3120   -2.4874   -6.7344 H   0  0  0  0  0
    4.4034   -3.3526   -4.6620 H   0  0  0  0  0
    5.8578    0.3393   -9.5318 H   0  0  0  0  0
    4.9672    1.5543   -8.5003 H   0  0  0  0  0
    6.8878   -0.3840   -0.0829 H   0  0  0  0  0
    4.5678    0.1558    0.4521 H   0  0  0  0  0
    4.7601    1.6143   -0.6221 H   0  0  0  0  0
    6.6417    2.4212    0.6829 H   0  0  0  0  0
    3.1516    1.9355    0.9979 H   0  0  0  0  0
    5.0722    4.9884    4.3886 H   0  0  0  0  0
    6.5432    3.5098    3.1024 H   0  0  0  0  0
    2.8308    5.7379    4.8325 H   0  0  0  0  0
    1.1463    1.5477    1.3493 H   0  0  0  0  0
   -1.0950    3.1888    0.6926 H   0  0  0  0  0
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    5.9734    0.2984    2.4854 H   0  0  0  0  0
   -2.8367    5.5117   -2.8510 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
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  5 10  1  0  0  0
  5  6  2  0  0  0
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  7 13  1  0  0  0
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  8 11  1  0  0  0
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  9 10  2  0  0  0
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 31 66  1  0  0  0
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 33 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203100

>  <PubChem CID>
49860664

>  <Formula>
C25H35ClN2O5

>  <Molecular Weight>
479.014000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)NCC(C)(C)C)O.Cl

>  <Isomeric SMILES>
CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)NCC(C)(C)C)O.Cl

>  <InChI Std. ID>
InChI=1S/C25H34N2O5.ClH/c1-16(5-6-17-7-10-22-23(11-17)32-15-31-22)26-13-21(29)18-8-9-20(28)19(12-18)24(30)27-14-25(2,3)4;/h7-12,16,21,26,28-29H,5-6,13-15H2,1-4H3,(H,27,30);1H

>  <InChI Key>
DAUIMTJUIKJIOP-UHFFFAOYSA-N

