
 CHEMBL561335

 69 71  0  0  0  0  0  0  0  0999 V2000
    6.6813    0.9084    4.5949 C   0  0  0  0  0
    5.3377    0.6901    3.9029 C   0  0  0  0  0
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    4.4552    4.5455    2.7350 N   0  0  0  0  0
    5.8801    4.9788    3.4887 S   0  0  0  0  0
    5.6207    4.9813    4.9119 O   0  0  0  0  0
    7.0012    4.2678    2.9211 O   0  0  0  0  0
    6.0232    6.6752    2.9723 C   0  0  0  0  0
    7.4900    1.0581    3.8732 H   0  0  0  0  0
    6.9399    0.0500    5.2231 H   0  0  0  0  0
    6.6569    1.8055    5.2229 H   0  0  0  0  0
    5.3227   -0.2591    3.3553 H   0  0  0  0  0
    4.1336    1.5481    5.4997 H   0  0  0  0  0
    4.4046   -0.2059    5.6533 H   0  0  0  0  0
    3.2599    0.4355    4.4550 H   0  0  0  0  0
    5.3597    3.8264   -0.9991 H   0  0  0  0  0
    6.7771    2.0445   -1.9239 H   0  0  0  0  0
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    9.1659    1.0422   -1.5602 H   0  0  0  0  0
   10.5144   -0.8238   -2.4071 H   0  0  0  0  0
    7.7665   -3.6249   -0.6219 H   0  0  0  0  0
    6.3960   -1.7724    0.1812 H   0  0  0  0  0
   10.0731   -4.3199   -1.3721 H   0  0  0  0  0
   11.0773   -3.2181   -2.2993 H   0  0  0  0  0
    9.4607   -3.2382   -4.1834 H   0  0  0  0  0
    8.3354   -4.2395   -3.2562 H   0  0  0  0  0
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    9.5757   -4.9188   -5.9270 H   0  0  0  0  0
    8.3635   -5.8171   -5.0258 H   0  0  0  0  0
   11.1228   -6.9150   -5.8189 H   0  0  0  0  0
    7.7609   -8.5992   -5.6720 H   0  0  0  0  0
    7.2914  -10.5247   -4.2330 H   0  0  0  0  0
   11.1474  -10.1069   -2.3890 H   0  0  0  0  0
   11.6336   -8.1766   -3.8237 H   0  0  0  0  0
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    8.7460   -6.7500   -7.1787 H   0  0  0  0  0
    3.6786    5.1411    3.0099 H   0  0  0  0  0
    6.1023    6.7121    1.8843 H   0  0  0  0  0
    6.9278    7.0889    3.4239 H   0  0  0  0  0
    5.1499    7.2293    3.3219 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL561335

>  <PubChem CID>
42640122

>  <Formula>
C27H33N3O5S

>  <Molecular Weight>
511.637000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CC=C(C=C3)N)O)C(=O)NS(=O)(=O)C

>  <Isomeric SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=C(C=C3)N)O)C(=O)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C27H33N3O5S/c1-18(2)35-26-16-22(10-13-24(26)27(32)30-36(3,33)34)20-6-4-19(5-7-20)14-15-29-17-25(31)21-8-11-23(28)12-9-21/h4-13,16,18,25,29,31H,14-15,17,28H2,1-3H3,(H,30,32)/t25-/m0/s1

>  <InChI Key>
DSYPZNZEDDKOFW-VWLOTQADSA-N

