
 CHEMBL501027

 84 89  0  0  0  0  0  0  0  0999 V2000
    2.3875   -0.8457   -1.8529 C   0  0  0  0  0
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    4.8826   -3.3717    4.5422 H   0  0  0  0  0
    6.3176   -3.2422    2.6038 H   0  0  0  0  0
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    4.8407   -1.6111    6.7576 H   0  0  0  0  0
    4.6360   -3.6647    8.1582 H   0  0  0  0  0
    3.1622   -3.0242    8.8856 H   0  0  0  0  0
    4.0043   -3.2047   11.0902 H   0  0  0  0  0
    5.5306   -2.4588   11.5338 H   0  0  0  0  0
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    6.2228   -0.9158    8.3478 H   0  0  0  0  0
    6.8177   -2.5552    8.7044 H   0  0  0  0  0
    6.8340   -1.2822    9.9421 H   0  0  0  0  0
    4.6613    2.0679   -2.8699 H   0  0  0  0  0
    3.8784    4.4147   -3.0442 H   0  0  0  0  0
    2.9069    4.4640    1.1665 H   0  0  0  0  0
    0.8077    4.5187   -0.0440 H   0  0  0  0  0
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    0.1826    9.3684    0.1904 H   0  0  0  0  0
    1.2476    8.5179    1.3295 H   0  0  0  0  0
    0.6503    7.8578   -1.6066 H   0  0  0  0  0
    2.1714    8.4253   -0.9127 H   0  0  0  0  0
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   -2.6320   11.0424    3.1500 H   0  0  0  0  0
   -3.2346    7.1311    4.7546 H   0  0  0  0  0
   -1.8600    6.1629    2.9994 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL501027

>  <PubChem CID>
136233387

>  <Formula>
C34H40FN7O2

>  <Molecular Weight>
597.739000

>  <IUPAC Name>
2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NCCCN(C)C)C3=NC4=C(N13)C=CC(=C4)C(=O)N5CCN(CC5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NCCCN(C)C)C3=NC4=C(N13)C=CC(=C4)C(=O)N5CCN(CC5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C34H40FN7O2/c1-22(2)31-33(43)38-28-12-9-25(36-14-5-15-39(3)4)21-27(28)32-37-29-20-23(6-13-30(29)42(31)32)34(44)41-18-16-40(17-19-41)26-10-7-24(35)8-11-26/h6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43)

>  <InChI Key>
GCOKGELLQPRJEF-UHFFFAOYSA-N

