
 CHEMBL1084047

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.3785    1.8586    0.3084 C   0  0  0  0  0
    2.7978    1.4253    0.2196 C   0  0  0  0  0
    3.9501    2.1832    0.1394 C   0  0  0  0  0
    5.0609    1.2978    0.1340 C   0  0  0  0  0
    4.5528    0.0057    0.3088 C   0  0  0  0  0
    3.1890    0.1067    0.0721 N   0  0  0  0  0
    2.3422   -0.9557   -0.4826 C   0  0  0  0  0
    2.2017   -0.9256   -1.9979 C   0  0  0  0  0
    1.3898   -1.9015   -2.6037 C   0  0  0  0  0
    1.2278   -1.9369   -3.9913 C   0  0  0  0  0
    1.8651   -1.0048   -4.8038 C   0  0  0  0  0
    2.6769   -0.0358   -4.2242 C   0  0  0  0  0
    2.8475   -0.0011   -2.8367 C   0  0  0  0  0
    0.2326   -3.1475   -4.7032 Cl  0  0  0  0  0
    5.4101   -1.0801    0.5813 C   0  0  0  0  0
    6.7935   -0.8774    0.4770 C   0  0  0  0  0
    7.3086    0.3823    0.1802 C   0  0  0  0  0
    6.4552    1.4820    0.0446 C   0  0  0  0  0
    4.9212   -2.3755    1.1117 C   0  0  0  0  0
    5.4171   -3.4332    0.7484 O   0  0  0  0  0
    3.9410   -2.2637    2.0735 N   0  0  0  0  0
    3.4147   -3.4062    2.8037 C   0  0  0  0  0
    4.4149   -3.9222    3.8409 C   0  0  0  0  0
    2.0872   -3.0286    3.4452 C   0  0  0  0  0
    2.0106   -2.0312    4.4347 C   0  0  0  0  0
    0.7796   -1.6701    4.9903 C   0  0  0  0  0
   -0.3954   -2.2959    4.5643 C   0  0  0  0  0
   -0.3296   -3.3024    3.5944 C   0  0  0  0  0
    0.9031   -3.6638    3.0392 C   0  0  0  0  0
   -1.6797   -1.8553    5.1576 C   0  0  0  0  0
   -1.8078   -1.1302    6.1255 O   0  0  0  0  0
   -2.7465   -2.3018    4.4700 O   0  0  0  0  0
    0.8132    1.2086    0.9848 H   0  0  0  0  0
    0.9029    1.8407   -0.6766 H   0  0  0  0  0
    1.3113    2.8769    0.7039 H   0  0  0  0  0
    3.9902    3.2643    0.1040 H   0  0  0  0  0
    1.3587   -0.8681   -0.0087 H   0  0  0  0  0
    2.7642   -1.9214   -0.2025 H   0  0  0  0  0
    0.8863   -2.6468   -1.9915 H   0  0  0  0  0
    1.7400   -1.0309   -5.8826 H   0  0  0  0  0
    3.1864    0.6949   -4.8492 H   0  0  0  0  0
    3.5033    0.7683   -2.4360 H   0  0  0  0  0
    7.4743   -1.7077    0.6574 H   0  0  0  0  0
    8.3836    0.5221    0.0996 H   0  0  0  0  0
    6.8666    2.4728   -0.1287 H   0  0  0  0  0
    3.7140   -1.3379    2.4134 H   0  0  0  0  0
    3.2507   -4.2080    2.0726 H   0  0  0  0  0
    4.7377   -3.1301    4.5254 H   0  0  0  0  0
    5.3151   -4.3129    3.3541 H   0  0  0  0  0
    3.9805   -4.7308    4.4390 H   0  0  0  0  0
    2.9075   -1.5232    4.7773 H   0  0  0  0  0
    0.7416   -0.8912    5.7502 H   0  0  0  0  0
   -1.2320   -3.8114    3.2644 H   0  0  0  0  0
    0.9301   -4.4479    2.2847 H   0  0  0  0  0
   -3.5106   -1.9001    4.9357 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084047

>  <PubChem CID>
24765769

>  <Formula>
C26H23ClN2O3

>  <Molecular Weight>
446.931000

>  <IUPAC Name>
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2-methylindole-7-carbonyl]amino]ethyl]benzoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(N1CC3=CC(=CC=C3)Cl)C(=CC=C2)C(=O)NC(C)C4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(N1CC3=CC(=CC=C3)Cl)C(=CC=C2)C(=O)N[C@@H](C)C4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H23ClN2O3/c1-16-13-21-6-4-8-23(24(21)29(16)15-18-5-3-7-22(27)14-18)25(30)28-17(2)19-9-11-20(12-10-19)26(31)32/h3-14,17H,15H2,1-2H3,(H,28,30)(H,31,32)/t17-/m0/s1

>  <InChI Key>
BQDKQRRXORHZRW-KRWDZBQOSA-N

