
 CID 45269883

 53 56  0  0  0  0  0  0  0  0999 V2000
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    5.8030   -2.1340    1.0161 C   0  0  0  0  0
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    3.9137   -2.7401    2.6651 C   0  0  0  0  0
    3.7212   -4.3998    2.0093 S   0  0  0  0  0
    4.7536   -5.2822    3.2081 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CID 45269883

>  <PubChem CID>
45269883

>  <Formula>
C23H26N2OS

>  <Molecular Weight>
378.534000

>  <IUPAC Name>
3,9,9-trimethyl-6-(2-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=CC=CC=C4SC)C(=O)CC(C3)(C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=CC=CC=C4SC)C(=O)CC(C3)(C)C

>  <InChI Std. ID>
InChI=1S/C23H26N2OS/c1-14-9-10-16-17(11-14)25-22(15-7-5-6-8-20(15)27-4)21-18(24-16)12-23(2,3)13-19(21)26/h5-11,22,24-25H,12-13H2,1-4H3

>  <InChI Key>
BRBWKRUMDMPOGA-UHFFFAOYSA-N

