
 CHEMBL291524

 72 75  0  0  0  0  0  0  0  0999 V2000
    4.1543    0.6907    1.5558 C   0  0  0  0  0
    3.6882    0.0479    0.2552 C   0  0  0  0  0
    4.3530   -1.3327    0.0328 C   0  0  0  0  0
    5.1161   -1.8429    0.8482 O   0  0  0  0  0
    4.0540   -1.8975   -1.1893 N   0  0  0  0  0
    4.5370   -3.2008   -1.6444 C   0  0  0  0  0
    6.0630   -3.3874   -1.5494 C   0  0  0  0  0
    6.8674   -2.3925   -2.3321 C   0  0  0  0  0
    7.4832   -1.2666   -1.8208 C   0  0  0  0  0
    8.1923   -0.6684   -2.8245 N   0  0  0  0  0
    8.0640   -1.3865   -3.9900 C   0  0  0  0  0
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    1.5222   -0.1151   -0.9296 C   0  0  0  0  0
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    0.0314   -0.2916   -0.7506 C   0  0  0  0  0
   -0.6694   -0.3323   -2.1070 C   0  0  0  0  0
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   -2.7996   -1.6836   -1.9784 C   0  0  0  0  0
   -6.6583   -0.7222   -1.5771 Cl  0  0  0  0  0
    3.6546    1.6520    1.7177 H   0  0  0  0  0
    5.2350    0.8685    1.5343 H   0  0  0  0  0
    3.9377    0.0529    2.4198 H   0  0  0  0  0
    3.9876    0.6945   -0.5793 H   0  0  0  0  0
    3.4172   -1.3860   -1.7983 H   0  0  0  0  0
    4.2342   -3.2577   -2.6985 H   0  0  0  0  0
    6.3422   -4.3827   -1.9171 H   0  0  0  0  0
    6.3919   -3.3825   -0.5037 H   0  0  0  0  0
    7.4910   -0.8600   -0.8175 H   0  0  0  0  0
    8.7550    0.1643   -2.7234 H   0  0  0  0  0
    9.3187   -0.3429   -5.4264 H   0  0  0  0  0
    8.7730   -1.9431   -7.2510 H   0  0  0  0  0
    7.2355   -3.8322   -6.8463 H   0  0  0  0  0
    6.2387   -4.1899   -4.6082 H   0  0  0  0  0
    4.6766   -5.7256   -2.2137 H   0  0  0  0  0
    3.5589   -6.6316    0.3634 H   0  0  0  0  0
    4.4908   -7.5793   -0.7923 H   0  0  0  0  0
    1.6108   -6.5806   -1.1478 H   0  0  0  0  0
    2.0551   -8.2204   -0.6753 H   0  0  0  0  0
    0.2654   -7.3390   -2.9643 H   0  0  0  0  0
    0.1247   -8.1511   -5.2851 H   0  0  0  0  0
    2.1229   -9.1130   -6.3960 H   0  0  0  0  0
    4.2667   -9.2672   -5.1619 H   0  0  0  0  0
    4.4298   -8.4863   -2.8428 H   0  0  0  0  0
    1.7999   -0.4949    1.0687 H   0  0  0  0  0
   -0.3442    0.5435   -0.1469 H   0  0  0  0  0
   -0.1505   -1.2205   -0.1972 H   0  0  0  0  0
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   -0.4225    0.5631   -2.6928 H   0  0  0  0  0
   -2.4711    1.7067   -1.8294 H   0  0  0  0  0
   -4.9231    1.5428   -1.6122 H   0  0  0  0  0
   -4.6686   -2.7469   -1.8695 H   0  0  0  0  0
   -2.2152   -2.5954   -2.0838 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2 28  1  0  0  0
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  5  6  1  0  0  0
  5 44  1  0  0  0
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  8  9  2  0  0  0
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 33 38  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
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 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL291524

>  <PubChem CID>
44300399

>  <Formula>
C31H33ClN4O3

>  <Molecular Weight>
545.080000

>  <IUPAC Name>
2-[2-[3-(4-chlorophenyl)propanoylamino]propanoylamino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)CCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)CCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C31H33ClN4O3/c1-21(35-29(37)16-13-23-11-14-25(32)15-12-23)30(38)36-28(19-24-20-34-27-10-6-5-9-26(24)27)31(39)33-18-17-22-7-3-2-4-8-22/h2-12,14-15,20-21,28,34H,13,16-19H2,1H3,(H,33,39)(H,35,37)(H,36,38)

>  <InChI Key>
DHNVWAPQMTWJBU-UHFFFAOYSA-N

