
 CHEMBL2179482

 57 60  0  0  0  0  0  0  0  0999 V2000
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    4.8980    2.3144    0.6183 N   0  0  0  0  0
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    0.9241    0.0571   -1.6588 H   0  0  0  0  0
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    4.4804    3.1218    2.5158 H   0  0  0  0  0
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    8.6633    2.1151    0.2841 H   0  0  0  0  0
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    7.1155   -2.4178   -1.0078 H   0  0  0  0  0
    5.6607   -0.5024   -1.3612 H   0  0  0  0  0
   11.0913   -1.5176    1.5662 H   0  0  0  0  0
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    2.8539    3.1676   -0.5247 H   0  0  0  0  0
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  3 30  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2179482

>  <PubChem CID>
59618646

>  <Formula>
C24H27N3O2S

>  <Molecular Weight>
421.559000

>  <IUPAC Name>
6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C2=C(C=C1)NC3=C(CN2S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C=CC=N3)C

>  <Isomeric SMILES>
CC1=C(C2=C(C=C1)NC3=C(CN2S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C=CC=N3)C

>  <InChI Std. ID>
InChI=1S/C24H27N3O2S/c1-16-8-13-21-22(17(16)2)27(15-18-7-6-14-25-23(18)26-21)30(28,29)20-11-9-19(10-12-20)24(3,4)5/h6-14H,15H2,1-5H3,(H,25,26)

>  <InChI Key>
BHOCTOJSYIHUDO-UHFFFAOYSA-N

