
 CHEMBL127463

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.6975    1.6970   -1.9115 C   0  0  0  0  0
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    4.6546    5.8428   -2.4101 C   0  0  0  0  0
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    3.0160    4.0916   -2.6818 C   0  0  0  0  0
    3.5117    3.3422   -1.5894 C   0  0  0  0  0
    5.3252    4.2335    1.5590 C   0  0  0  0  0
    6.3909    4.0160    2.4403 C   0  0  0  0  0
    6.5420    4.8226    3.5702 C   0  0  0  0  0
    5.6255    5.8417    3.8285 C   0  0  0  0  0
    4.5511    6.0509    2.9646 C   0  0  0  0  0
    4.3952    5.2449    1.8350 C   0  0  0  0  0
    3.1859    0.5260    0.6328 C   0  0  0  0  0
    3.8764   -0.7139    1.1944 C   0  0  0  0  0
    3.2613   -1.1471    2.4351 N   0  0  0  0  0
    2.1551   -1.9682    2.4565 C   0  0  0  0  0
    1.6391   -2.4370    1.4482 O   0  0  0  0  0
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    0.0554   -3.3701    7.4721 F   0  0  0  0  0
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    1.2837    0.7896   -1.4595 H   0  0  0  0  0
    1.8771    1.4731   -2.9691 H   0  0  0  0  0
    3.6400    0.1456   -1.4408 H   0  0  0  0  0
    5.8205    0.3123   -0.5271 H   0  0  0  0  0
    5.6692    1.6499   -1.6291 H   0  0  0  0  0
    6.0156    5.5768   -0.7856 H   0  0  0  0  0
    5.1002    6.7812   -2.7276 H   0  0  0  0  0
    3.1500    5.8396   -3.9412 H   0  0  0  0  0
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    4.9269   -0.5174    1.4258 H   0  0  0  0  0
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    2.1780   -0.4531    4.7863 H   0  0  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL127463

>  <PubChem CID>
10408752

>  <Formula>
C25H24FN3O

>  <Molecular Weight>
401.485000

>  <IUPAC Name>
4-fluoro-N-[2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]benzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CCNC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CCNC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H24FN3O/c1-29-21(15-16-27-25(30)19-11-13-20(26)14-12-19)17-28-24(18-7-3-2-4-8-18)22-9-5-6-10-23(22)29/h2-14,21H,15-17H2,1H3,(H,27,30)

>  <InChI Key>
AESATWJIMVTHFR-UHFFFAOYSA-N

