
 CHEMBL42653

 71 74  0  0  0  0  0  0  0  0999 V2000
    2.4136    1.9792   -1.4880 C   0  0  0  0  0
    2.0093    1.8346   -0.0441 C   0  0  0  0  0
    0.8860    2.2002    0.3077 O   0  0  0  0  0
    2.9442    1.3161    0.8414 N   0  0  0  0  0
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    1.2421   -2.7752    1.9301 C   0  0  0  0  0
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    4.9788    3.3174    2.0435 C   0  0  0  0  0
    5.4603    4.7400    2.0880 C   0  0  0  0  0
    6.7742    5.1631    2.1568 C   0  0  0  0  0
    6.7887    6.5313    2.1821 N   0  0  0  0  0
    5.5043    7.0197    2.1472 C   0  0  0  0  0
    5.0444    8.3418    2.1705 C   0  0  0  0  0
    3.6627    8.5476    2.1489 C   0  0  0  0  0
    2.7795    7.4723    2.1026 C   0  0  0  0  0
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    4.6467    5.9201    2.0936 C   0  0  0  0  0
    6.4780    2.5666    0.2267 N   0  0  0  0  0
    7.0544    2.7204   -0.9954 C   0  0  0  0  0
    8.2635    2.5226   -1.1053 O   0  0  0  0  0
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    5.3461    4.7888   -4.4676 O   0  0  0  0  0
    3.6780    5.5456   -3.0026 C   0  0  0  0  0
    2.6644    5.3027   -3.9434 C   0  0  0  0  0
    1.3606    5.7497   -3.7145 C   0  0  0  0  0
    1.0688    6.4506   -2.5483 C   0  0  0  0  0
    2.0718    6.7137   -1.6168 C   0  0  0  0  0
    3.3785    6.2648   -1.8412 C   0  0  0  0  0
   -0.5330    7.0055   -2.2597 Cl  0  0  0  0  0
    2.9910    1.1175   -1.8285 H   0  0  0  0  0
    2.9756    2.9019   -1.6269 H   0  0  0  0  0
    1.5120    2.0244   -2.1074 H   0  0  0  0  0
    1.4849    1.2721    2.3839 H   0  0  0  0  0
    3.1402    1.2380    2.9236 H   0  0  0  0  0
    4.3827   -0.8467    3.1136 H   0  0  0  0  0
    4.3185   -3.3025    3.2749 H   0  0  0  0  0
    2.3143   -4.5491    2.5182 H   0  0  0  0  0
    0.3898   -3.3536    1.5891 H   0  0  0  0  0
   -1.2412   -2.0557    0.8583 H   0  0  0  0  0
   -1.7880   -0.4077    1.1688 H   0  0  0  0  0
   -1.2672   -1.3988    2.5396 H   0  0  0  0  0
    4.5551    0.8455   -0.4050 H   0  0  0  0  0
    4.8777    0.6216    1.2956 H   0  0  0  0  0
    4.5631    3.3517   -0.0700 H   0  0  0  0  0
    5.5604    2.7218    2.7593 H   0  0  0  0  0
    3.9423    3.3030    2.3957 H   0  0  0  0  0
    7.7031    4.6086    2.1856 H   0  0  0  0  0
    7.6196    7.1048    2.2342 H   0  0  0  0  0
    5.7304    9.1817    2.2179 H   0  0  0  0  0
    3.2728    9.5629    2.1779 H   0  0  0  0  0
    1.7070    7.6539    2.0961 H   0  0  0  0  0
    2.5520    5.3293    2.0309 H   0  0  0  0  0
    7.1477    2.2704    0.9285 H   0  0  0  0  0
    5.2713    2.6005   -2.1677 H   0  0  0  0  0
    6.7340    2.8490   -3.0864 H   0  0  0  0  0
    6.9228    5.1998   -2.3305 H   0  0  0  0  0
    5.6078    4.9913   -1.1993 H   0  0  0  0  0
    2.8854    4.7570   -4.8599 H   0  0  0  0  0
    0.5841    5.5489   -4.4481 H   0  0  0  0  0
    1.8437    7.2746   -0.7146 H   0  0  0  0  0
    4.1370    6.5108   -1.1031 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  4  1  0  0  0
  2  3  2  0  0  0
  4 14  1  0  0  0
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 31 32  2  0  0  0
 33 34  2  0  0  0
 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 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42653

>  <PubChem CID>
44289757

>  <Formula>
C31H32ClN3O4

>  <Molecular Weight>
546.064000

>  <IUPAC Name>
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(4-chlorophenyl)-4-oxobutanamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)N(CC1=CC=CC=C1OC)CC(CC2=CNC3=CC=CC=C32)NC(=O)CCC(=O)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(=O)N(CC1=CC=CC=C1OC)CC(CC2=CNC3=CC=CC=C32)NC(=O)CCC(=O)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C31H32ClN3O4/c1-21(36)35(19-23-7-3-6-10-30(23)39-2)20-26(17-24-18-33-28-9-5-4-8-27(24)28)34-31(38)16-15-29(37)22-11-13-25(32)14-12-22/h3-14,18,26,33H,15-17,19-20H2,1-2H3,(H,34,38)

>  <InChI Key>
ADWSWCTVCWXUAY-UHFFFAOYSA-N

