
 CHEMBL314533

 79 84  0  0  0  0  0  0  0  0999 V2000
   11.3296   -2.7608    5.8894 C   0  0  0  0  0
   10.3128   -1.9406    5.0662 C   0  0  0  0  0
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   10.4292    1.2695    7.2337 C   0  0  0  0  0
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    8.9138    1.6315    5.4012 C   0  0  0  0  0
    9.1562    0.3331    4.9470 C   0  0  0  0  0
   10.9379   -1.8112    3.6501 C   0  0  0  0  0
   11.8288   -1.0041    3.4078 O   0  0  0  0  0
   10.4583   -2.6748    2.6504 N   0  0  0  0  0
   10.9886   -2.7103    1.0733 S   0  0  0  0  0
   12.4335   -2.8335    1.0795 O   0  0  0  0  0
   10.1996   -3.7338    0.4264 O   0  0  0  0  0
   10.5332   -1.1158    0.4053 C   0  0  0  0  0
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   11.3763   -0.6331    7.3506 H   0  0  0  0  0
   10.9375    1.6373    8.1216 H   0  0  0  0  0
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    9.7674   -3.3960    2.8279 H   0  0  0  0  0
   12.5202   -0.3725    0.9015 H   0  0  0  0  0
   12.2213    1.8096   -0.1746 H   0  0  0  0  0
   10.0904    2.3344   -1.3361 H   0  0  0  0  0
    8.2550    0.7284   -1.3333 H   0  0  0  0  0
    7.6405   -1.3897   -2.3459 H   0  0  0  0  0
    5.4984   -2.5590   -2.3354 H   0  0  0  0  0
    6.0587   -3.5303    1.8175 H   0  0  0  0  0
    8.0646   -2.1608    1.8693 H   0  0  0  0  0
    4.3502   -4.7476    0.4155 H   0  0  0  0  0
    4.1065   -4.2952   -1.2529 H   0  0  0  0  0
    4.2349   -2.3076    2.3820 H   0  0  0  0  0
    3.4018   -2.6495    4.6668 H   0  0  0  0  0
    1.1861   -3.7013    5.0343 H   0  0  0  0  0
   -0.1552   -4.4635    3.1195 H   0  0  0  0  0
   -0.3261   -5.0747    0.9148 H   0  0  0  0  0
    1.0981   -5.1675   -0.0582 H   0  0  0  0  0
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    2.5421    0.3169   -0.4089 H   0  0  0  0  0
  1  2  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL314533

>  <PubChem CID>
9809136

>  <Formula>
C38H34N2O4S

>  <Molecular Weight>
614.760000

>  <IUPAC Name>
2-methyl-N-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-2-phenylpropanamide

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C1=CC=CC=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN4C5=CC=CC=C5CCC6=CC=CC=C6C4=O

>  <Isomeric SMILES>
CC(C)(C1=CC=CC=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN4C5=CC=CC=C5CCC6=CC=CC=C6C4=O

>  <InChI Std. ID>
InChI=1S/C38H34N2O4S/c1-38(2,31-14-4-3-5-15-31)37(42)39-45(43,44)35-19-11-9-16-32(35)29-22-20-27(21-23-29)26-40-34-18-10-7-13-30(34)25-24-28-12-6-8-17-33(28)36(40)41/h3-23H,24-26H2,1-2H3,(H,39,42)

>  <InChI Key>
ACRISRQBBKJCTH-UHFFFAOYSA-N

