
 CHEMBL452134

 80 81  0  0  0  0  0  0  0  0999 V2000
    5.5229   -1.5101    0.4474 C   0  0  0  0  0
    4.7705   -0.1132    1.3206 S   0  0  0  0  0
    3.2471    0.0012    1.1786 O   0  0  0  0  0
    4.9164   -0.2642    2.8413 O   0  0  0  0  0
    5.4264    1.5108    1.0314 N   0  0  0  0  0
    4.8596    2.3357    0.0668 C   0  0  0  0  0
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    5.4764    3.7189   -0.1365 C   0  0  0  0  0
    4.6718    4.7543   -0.7103 C   0  0  0  0  0
    5.2672    6.0285   -0.9212 C   0  0  0  0  0
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    8.2788    8.0896    0.0879 C   0  0  0  0  0
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    8.3198   10.2554   -1.0158 C   0  0  0  0  0
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    3.3563    4.5190   -1.0062 O   0  0  0  0  0
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    0.8173   -1.5039    4.0765 Cl  0  0  0  0  0
    6.5972   -1.5858    0.7187 H   0  0  0  0  0
    5.4171   -1.3788   -0.6475 H   0  0  0  0  0
    5.0140   -2.4463    0.7604 H   0  0  0  0  0
    6.2060    1.8189    1.6212 H   0  0  0  0  0
    4.7021    6.8260   -1.3501 H   0  0  0  0  0
    8.3924    5.3830    0.2980 H   0  0  0  0  0
    7.4266    3.2156    0.6236 H   0  0  0  0  0
    8.6880    7.4509    0.8571 H   0  0  0  0  0
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    6.8840   10.4968   -2.6147 H   0  0  0  0  0
    5.9130    8.2760   -2.3685 H   0  0  0  0  0
    8.8305   12.1971   -0.2194 H   0  0  0  0  0
    8.4189   12.2061   -1.9734 H   0  0  0  0  0
   10.3796   10.9028   -2.5004 H   0  0  0  0  0
   10.9602   10.9303   -0.7705 H   0  0  0  0  0
   10.9784   13.3535   -0.9383 H   0  0  0  0  0
   13.0228   12.1704   -1.2080 H   0  0  0  0  0
   12.9216   13.6490   -2.2086 H   0  0  0  0  0
   12.2418   12.3391   -4.2020 H   0  0  0  0  0
   14.0218   12.8757   -5.6209 H   0  0  0  0  0
   16.4179   12.8739   -6.1770 H   0  0  0  0  0
   17.2817   10.8456   -2.4730 H   0  0  0  0  0
   14.8967   10.8442   -1.9142 H   0  0  0  0  0
   19.0822   11.4590   -4.0279 H   0  0  0  0  0
   18.7290   12.2964   -5.5545 H   0  0  0  0  0
   12.7367   10.1121   -2.4795 H   0  0  0  0  0
    2.6677    6.4485   -1.0683 H   0  0  0  0  0
    3.5999    5.6536   -3.3675 H   0  0  0  0  0
    1.9557    6.3823   -3.4179 H   0  0  0  0  0
    2.0160    4.3233   -4.7989 H   0  0  0  0  0
    2.5653    3.3565   -3.3834 H   0  0  0  0  0
   -0.1026    4.9076   -3.5795 H   0  0  0  0  0
    0.0914    3.1255   -3.7368 H   0  0  0  0  0
   -0.6124    3.7487   -1.4169 H   0  0  0  0  0
    1.0249    2.9947   -1.4162 H   0  0  0  0  0
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    2.7416    0.6862   -3.0188 H   0  0  0  0  0
    0.0774   -0.5565    3.4078 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL452134

>  <PubChem CID>
42639655

>  <Formula>
C30H39Cl2N3O5S

>  <Molecular Weight>
624.618000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <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.Cl.Cl

>  <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.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C30H37N3O5S.2ClH/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);2*1H/t28-;;/m0../s1

>  <InChI Key>
GJXOXZRRXUCBCQ-ZXVJYWQYSA-N

