
 CHEMBL90491

 76 81  0  0  0  0  0  0  0  0999 V2000
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    3.7020    0.0895    0.3573 H   0  0  0  0  0
    5.4254    1.6966   -0.2576 H   0  0  0  0  0
    3.0473   -2.1129    1.1942 H   0  0  0  0  0
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    4.8528   -1.4989   -1.8489 H   0  0  0  0  0
    3.6688   -0.4118   -3.7002 H   0  0  0  0  0
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    0.3437   -3.0486   -3.1452 H   0  0  0  0  0
    0.4507   -4.8277   -1.7464 H   0  0  0  0  0
    0.8914   -4.2533   -0.1584 H   0  0  0  0  0
    1.5087   -6.6995   -1.0623 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL90491

>  <PubChem CID>
9938626

>  <Formula>
C37H32N2O4S

>  <Molecular Weight>
600.733000

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

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(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(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/C37H32N2O4S/c1-26(28-11-3-2-4-12-28)36(40)38-44(42,43)35-18-10-8-15-32(35)30-21-19-27(20-22-30)25-39-34-17-9-6-14-31(34)24-23-29-13-5-7-16-33(29)37(39)41/h2-22,26H,23-25H2,1H3,(H,38,40)

>  <InChI Key>
AWTBWGONODQBEZ-UHFFFAOYSA-N

