
 CHEMBL122420

 79 81  0  0  0  0  0  0  0  0999 V2000
    3.1923   -0.0051    1.1127 C   0  0  0  0  0
    2.7162    0.5190   -0.2490 C   0  0  0  0  0
    2.9401    2.0376   -0.3169 C   0  0  0  0  0
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    2.6225   -4.4199   -1.3781 O   0  0  0  0  0
    1.9940   -4.2963   -3.6008 N   0  0  0  0  0
    1.7151   -3.4773   -4.7828 C   0  0  0  0  0
    1.7831   -5.7726   -3.7110 C   0  0  0  0  0
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    8.2590   -7.4395   -6.1515 C   0  0  0  0  0
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    6.7788   -8.5411   -3.6138 O   0  0  0  0  0
    5.2306  -10.0127   -4.4269 N   0  0  0  0  0
    5.8814  -11.1559   -3.8409 C   0  0  0  0  0
    1.2662    0.2838   -0.3529 N   0  0  0  0  0
    3.0082   -1.0794    1.2262 H   0  0  0  0  0
    2.6760    0.5021    1.9365 H   0  0  0  0  0
    4.2670    0.1644    1.2427 H   0  0  0  0  0
    2.3964    2.5593    0.4795 H   0  0  0  0  0
    2.6020    2.4508   -1.2747 H   0  0  0  0  0
    4.0025    2.2833   -0.2069 H   0  0  0  0  0
    4.5507    0.0716   -1.3447 H   0  0  0  0  0
    3.1533    0.2843   -2.3720 H   0  0  0  0  0
    4.0018   -2.2524   -0.8726 H   0  0  0  0  0
    1.7904   -1.6927   -2.9307 H   0  0  0  0  0
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    1.8247   -4.0468   -5.7061 H   0  0  0  0  0
    1.8522   -6.2252   -2.7207 H   0  0  0  0  0
    0.1330   -5.5634   -5.1513 H   0  0  0  0  0
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   -1.1258  -10.0356   -2.2545 H   0  0  0  0  0
   -1.1433  -11.2691   -4.3789 H   0  0  0  0  0
   -0.7510  -11.3708   -6.7855 H   0  0  0  0  0
   -0.0774  -10.3043   -8.8979 H   0  0  0  0  0
    0.6124   -7.9205   -8.9174 H   0  0  0  0  0
    0.6322   -6.6297   -6.8718 H   0  0  0  0  0
    3.6840   -6.4196   -2.0588 H   0  0  0  0  0
    5.3226   -6.8555   -2.4655 H   0  0  0  0  0
    4.0568   -8.1229   -2.3235 H   0  0  0  0  0
    4.4199   -8.0868   -5.8422 H   0  0  0  0  0
    6.4660   -6.0360   -4.8242 H   0  0  0  0  0
    5.3682   -5.8058   -6.1568 H   0  0  0  0  0
    5.6192   -7.2226   -8.2929 H   0  0  0  0  0
    7.2916   -8.2288   -9.8142 H   0  0  0  0  0
    9.5739   -8.7499   -8.9973 H   0  0  0  0  0
   10.1924   -8.2463   -6.6468 H   0  0  0  0  0
    8.5463   -7.2358   -5.1213 H   0  0  0  0  0
    4.4780  -10.1608   -5.0880 H   0  0  0  0  0
    6.7451  -11.4224   -4.4565 H   0  0  0  0  0
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    1.0817   -0.7175   -0.2756 H   0  0  0  0  0
    0.9345    0.5644   -1.2741 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 45  1  0  0  0
  4  5  1  0  0  0
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  4 47  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
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  9 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL122420

>  <PubChem CID>
10744738

>  <Formula>
C32H40N4O3

>  <Molecular Weight>
528.697000

>  <IUPAC Name>
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]hex-2-enamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(CC=CC(=O)N(C)C(CC1=CC=CC2=CC=CC=C21)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)NC)N

>  <Isomeric SMILES>
CC(C)(C/C=C/C(=O)N(C)[C@H](CC1=CC=CC2=CC=CC=C21)C(=O)N(C)[C@H](CC3=CC=CC=C3)C(=O)NC)N

>  <InChI Std. ID>
InChI=1S/C32H40N4O3/c1-32(2,33)20-12-19-29(37)35(4)28(22-25-17-11-16-24-15-9-10-18-26(24)25)31(39)36(5)27(30(38)34-3)21-23-13-7-6-8-14-23/h6-19,27-28H,20-22,33H2,1-5H3,(H,34,38)/b19-12+/t27-,28-/m1/s1

>  <InChI Key>
IFYWPHLAIJGALZ-YJBBJLKTSA-N

