
 CHEMBL168253

 68 72  0  0  0  0  0  0  0  0999 V2000
    3.0755   -2.6463   -0.6325 C   0  0  0  0  0
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    7.0126   -4.0265    2.5076 N   0  0  0  0  0
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    5.1759   -4.5193    3.7066 N   0  0  0  0  0
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    2.3112   -2.1659   -0.0144 H   0  0  0  0  0
    7.1869   -1.7934    1.5667 H   0  0  0  0  0
    6.4251    0.1127   -2.1904 H   0  0  0  0  0
    4.2400   -0.9406   -2.2967 H   0  0  0  0  0
    8.8305   -0.5552    0.5518 H   0  0  0  0  0
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    9.8698    7.1476    0.4632 H   0  0  0  0  0
    9.9941    8.5403   -1.5345 H   0  0  0  0  0
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   12.0278    5.4228   -3.6495 H   0  0  0  0  0
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   15.6776    3.7872   -1.2482 H   0  0  0  0  0
   15.6609    1.7497    0.0327 H   0  0  0  0  0
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   16.1544    1.4082   -2.3449 H   0  0  0  0  0
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   14.4107    0.7910   -3.9497 H   0  0  0  0  0
   13.1673    0.8809   -2.7162 H   0  0  0  0  0
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   13.0848    2.9158   -4.0570 H   0  0  0  0  0
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    2.8343   -3.6464    1.8945 H   0  0  0  0  0
    8.1797   -5.1192    3.8116 H   0  0  0  0  0
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  1 39  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 31  1  0  0  0
  4  5  2  0  0  0
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 33 34  2  0  0  0
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 36 37  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL168253

>  <PubChem CID>
10673039

>  <Formula>
C26H31N9O2

>  <Molecular Weight>
501.595000

>  <IUPAC Name>
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4CCCCC4)C)N(C)C5=NNN=N5

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4CCCCC4)C)N(C)C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C26H31N9O2/c1-16-13-14-18(15-21(16)35(3)25-30-32-33-31-25)27-26(37)29-23-24(36)34(2)20-12-8-7-11-19(20)22(28-23)17-9-5-4-6-10-17/h7-8,11-15,17,23H,4-6,9-10H2,1-3H3,(H2,27,29,37)(H,30,31,32,33)/t23-/m0/s1

>  <InChI Key>
BIOMOYOMCAMNGH-QHCPKHFHSA-N

