
 BDBM50295224

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    7.2669    0.9837    1.1646 C   0  0  0  0  0
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    9.5036    0.0648    0.7365 C   0  0  0  0  0
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    2.6565    4.7445    3.3243 C   0  0  0  0  0
    3.3054    5.4121    2.2903 C   0  0  0  0  0
    4.1952    4.7305    1.4448 C   0  0  0  0  0
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    1.9729    5.2768    3.9800 H   0  0  0  0  0
    3.1217    6.4746    2.1478 H   0  0  0  0  0
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M  END

>  <Chemical Name>
BDBM50295224

>  <PubChem CID>
91934295

>  <Formula>
C21H20ClFN2O

>  <Molecular Weight>
370.852000

>  <IUPAC Name>
6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CC2=NC3=C(C=C(C=C3)C)NC(C2C(=O)C1)C4=C(C=CC=C4Cl)F

>  <Isomeric SMILES>
CC1CC2=NC3=C(C=C(C=C3)C)NC(C2C(=O)C1)C4=C(C=CC=C4Cl)F

>  <InChI Std. ID>
InChI=1S/C21H20ClFN2O/c1-11-6-7-15-16(8-11)25-21(19-13(22)4-3-5-14(19)23)20-17(24-15)9-12(2)10-18(20)26/h3-8,12,20-21,25H,9-10H2,1-2H3

>  <InChI Key>
FMSPMCATPJWWEM-UHFFFAOYSA-N

