
 CHEMBL556852

 76 79  0  0  0  0  0  0  0  0999 V2000
    6.3946    1.0457    2.4023 C   0  0  0  0  0
    7.1812    0.5274    0.8946 S   0  0  0  0  0
    8.2113    1.4730    0.5514 O   0  0  0  0  0
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    5.1273    1.6477   -0.6239 C   0  0  0  0  0
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    5.6934    3.0094   -0.5927 C   0  0  0  0  0
    5.0252    4.0695    0.0249 C   0  0  0  0  0
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   10.4788   13.2319    2.1804 C   0  0  0  0  0
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    9.0567   16.1961    2.2935 C   0  0  0  0  0
    8.1818   17.1289    1.7283 C   0  0  0  0  0
    8.3183   17.5206    0.3954 C   0  0  0  0  0
    9.4072   17.0389   -0.3336 C   0  0  0  0  0
   10.2899   16.1106    0.2266 C   0  0  0  0  0
    7.5216   18.5478   -0.1228 N   0  0  0  0  0
   11.4348   15.0461    3.4703 O   0  0  0  0  0
    3.7020    3.9381    0.3755 O   0  0  0  0  0
    2.8819    5.0840    0.0262 C   0  0  0  0  0
    2.8572    5.3795   -1.4892 C   0  0  0  0  0
    2.0506    4.3586   -2.2856 C   0  0  0  0  0
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    0.6479    3.8676   -0.2635 C   0  0  0  0  0
    1.4593    4.8633    0.5614 C   0  0  0  0  0
    5.6078    0.3333    2.6569 H   0  0  0  0  0
    5.9941    2.0517    2.2767 H   0  0  0  0  0
    7.1561    1.0536    3.1874 H   0  0  0  0  0
    5.4933   -0.3379   -0.3161 H   0  0  0  0  0
    5.2707    6.0470    0.8456 H   0  0  0  0  0
    8.4908    4.6328   -1.6249 H   0  0  0  0  0
    7.4220    2.4461   -1.7708 H   0  0  0  0  0
    9.6313    6.1233   -0.1014 H   0  0  0  0  0
   10.6626    8.3383   -0.2065 H   0  0  0  0  0
    6.7616   10.1536   -0.4758 H   0  0  0  0  0
    5.7286    7.9507   -0.4314 H   0  0  0  0  0
    8.7747   11.4321   -1.0444 H   0  0  0  0  0
   10.3660   10.6967   -1.0152 H   0  0  0  0  0
   10.3410   10.6792    1.4914 H   0  0  0  0  0
    8.7111   11.3717    1.4917 H   0  0  0  0  0
    9.5708   13.2901    0.3516 H   0  0  0  0  0
   11.1778   12.5813    2.7208 H   0  0  0  0  0
    9.5492   13.2406    2.7652 H   0  0  0  0  0
   12.0118   14.6445    1.5656 H   0  0  0  0  0
    8.9084   15.8877    3.3266 H   0  0  0  0  0
    7.3883   17.5462    2.3427 H   0  0  0  0  0
    9.5791   17.3824   -1.3502 H   0  0  0  0  0
   11.1126   15.7320   -0.3776 H   0  0  0  0  0
    7.4646   18.5508   -1.1363 H   0  0  0  0  0
    6.6081   18.6183    0.3139 H   0  0  0  0  0
   11.5938   16.0073    3.4414 H   0  0  0  0  0
    3.2550    5.9663    0.5580 H   0  0  0  0  0
    3.8671    5.4211   -1.9101 H   0  0  0  0  0
    2.4172    6.3729   -1.6448 H   0  0  0  0  0
    2.0157    4.6617   -3.3385 H   0  0  0  0  0
    2.5443    3.3813   -2.2525 H   0  0  0  0  0
    0.1083    5.1933   -1.8783 H   0  0  0  0  0
    0.0789    3.4857   -2.3108 H   0  0  0  0  0
   -0.3812    3.8389    0.1129 H   0  0  0  0  0
    1.0639    2.8611   -0.1410 H   0  0  0  0  0
    0.9318    5.8265    0.5590 H   0  0  0  0  0
    1.4992    4.5173    1.6004 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
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  6  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL556852

>  <PubChem CID>
42639656

>  <Formula>
C30H37N3O5S

>  <Molecular Weight>
551.702000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNCC(C3=CC=C(C=C3)N)O)OC4CCCCC4

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=C(C=C3)N)O)OC4CCCCC4

>  <InChI Std. ID>
InChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-16-13-24(19-29(27)38-26-5-3-2-4-6-26)22-9-7-21(8-10-22)17-18-32-20-28(34)23-11-14-25(31)15-12-23/h7-16,19,26,28,32,34H,2-6,17-18,20,31H2,1H3,(H,33,35)/t28-/m0/s1

>  <InChI Key>
VTKMLZIGOBSURB-NDEPHWFRSA-N

