
 CHEMBL502480

 91 97  0  0  0  0  0  0  0  0999 V2000
    2.0896   -1.1696    0.0883 C   0  0  0  0  0
    3.3513   -2.0268    0.2426 C   0  0  0  0  0
    3.1960   -3.2896   -0.6180 C   0  0  0  0  0
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    5.9390   -2.1372    2.5140 C   0  0  0  0  0
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    5.1100   -0.6214    4.2044 C   0  0  0  0  0
    5.4289   -1.4888    5.2623 C   0  0  0  0  0
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    6.2389   -3.0344    3.5455 C   0  0  0  0  0
    5.2075   -1.1115    6.6070 N   0  0  0  0  0
    5.5051    0.3223    6.8896 C   0  0  0  0  0
    5.4129    0.7089    8.3807 C   0  0  0  0  0
    6.0770   -0.2153    9.3210 N   0  0  0  0  0
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    4.6880    2.1364    1.0913 C   0  0  0  0  0
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    4.3503    0.7638    8.6571 H   0  0  0  0  0
    5.8774   -2.2691    9.7981 H   0  0  0  0  0
    4.3906   -1.4760    9.3424 H   0  0  0  0  0
    6.6442   -2.3953    7.5091 H   0  0  0  0  0
    4.9728   -2.9785    7.5686 H   0  0  0  0  0
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    7.9546   -1.0370    9.7985 H   0  0  0  0  0
    8.9827    1.2224    7.3384 H   0  0  0  0  0
   10.2984    3.2563    7.7929 H   0  0  0  0  0
   10.3786    4.2056   10.0834 H   0  0  0  0  0
    9.1072    3.1230   11.9188 H   0  0  0  0  0
    7.7712    1.0856   11.4762 H   0  0  0  0  0
    4.0907    1.0437   -2.1095 H   0  0  0  0  0
    3.6932    3.4751   -2.3971 H   0  0  0  0  0
    4.4942    4.1643    1.7915 H   0  0  0  0  0
    6.2868    5.2220    0.3274 H   0  0  0  0  0
    5.8156    6.3843    1.5901 H   0  0  0  0  0
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    4.0396    7.6623    2.6145 H   0  0  0  0  0
    6.1244   10.3397    1.0280 H   0  0  0  0  0
    6.2140    8.6748    1.5758 H   0  0  0  0  0
    4.5863    9.8518   -0.7173 H   0  0  0  0  0
    5.9349    8.7497   -0.8806 H   0  0  0  0  0
    5.5434   10.9526    3.3049 H   0  0  0  0  0
    5.4738    9.2639    3.8518 H   0  0  0  0  0
    4.0663   10.3336    4.0306 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL502480

>  <PubChem CID>
135407963

>  <Formula>
C37H45N7O2

>  <Molecular Weight>
619.814000

>  <IUPAC Name>
2-(4-benzylpiperazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)N3CCN(CC3)CC4=CC=CC=C4)C5=NC6=C(N15)C=CC(=C6)C(=O)N(C)C7CCN(CC7)C

>  <Isomeric SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)N3CCN(CC3)CC4=CC=CC=C4)C5=NC6=C(N15)C=CC(=C6)C(=O)N(C)C7CCN(CC7)C

>  <InChI Std. ID>
InChI=1S/C37H45N7O2/c1-25(2)34-36(45)39-31-12-11-29(43-20-18-42(19-21-43)24-26-8-6-5-7-9-26)23-30(31)35-38-32-22-27(10-13-33(32)44(34)35)37(46)41(4)28-14-16-40(3)17-15-28/h5-13,22-23,25,28,34H,14-21,24H2,1-4H3,(H,39,45)

>  <InChI Key>
VWGBZQIJWXMOED-UHFFFAOYSA-N

