
 CHEMBL1645134

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8381   -0.3234    3.7042 C   0  0  0  0  0
    2.7169   -0.1093    2.1915 C   0  0  0  0  0
    1.2846   -0.2423    1.7105 C   0  0  0  0  0
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   -1.0473    0.4499    1.7305 C   0  0  0  0  0
    0.2581    0.5734    2.2125 C   0  0  0  0  0
   -2.7383   -0.5754    0.2438 C   0  0  0  0  0
   -3.6329    0.2070    0.4998 O   0  0  0  0  0
   -2.9456   -1.6432   -0.5468 O   0  0  0  0  0
    3.2716    1.1694    1.7848 N   0  0  0  0  0
    4.6278    1.3515    1.6442 C   0  0  0  0  0
    5.4348    0.4324    1.7266 O   0  0  0  0  0
    5.1058    2.7484    1.4498 C   0  0  0  0  0
    4.3068    3.8205    1.0488 C   0  0  0  0  0
    4.8342    5.1247    1.0429 C   0  0  0  0  0
    6.1576    5.3872    1.3554 C   0  0  0  0  0
    6.9715    4.3170    1.7171 C   0  0  0  0  0
    6.4499    3.0149    1.7729 C   0  0  0  0  0
    3.7904    6.0880    0.5994 C   0  0  0  0  0
    2.5485    5.2082    0.7856 C   0  0  0  0  0
    2.9368    3.7835    0.5600 N   0  0  0  0  0
    2.9947    3.3618   -0.8663 C   0  0  0  0  0
    1.6289    3.3411   -1.5225 C   0  0  0  0  0
    1.1535    4.4573   -2.2317 C   0  0  0  0  0
   -0.1061    4.4389   -2.8418 C   0  0  0  0  0
   -0.8972    3.2894   -2.7696 C   0  0  0  0  0
   -0.4277    2.1703   -2.0779 C   0  0  0  0  0
    0.8222    2.1997   -1.4520 C   0  0  0  0  0
   -2.4512    3.1843   -3.5162 Cl  0  0  0  0  0
   -0.6183    5.8701   -3.6642 Cl  0  0  0  0  0
    3.8879   -0.3147    4.0175 H   0  0  0  0  0
    2.4104   -1.2890    3.9978 H   0  0  0  0  0
    2.3253    0.4591    4.2739 H   0  0  0  0  0
    3.3209   -0.8921    1.7146 H   0  0  0  0  0
    1.7527   -1.8262    0.3066 H   0  0  0  0  0
   -0.5422   -2.0492   -0.5353 H   0  0  0  0  0
   -1.8292    1.0946    2.1275 H   0  0  0  0  0
    0.4688    1.3173    2.9784 H   0  0  0  0  0
   -3.8966   -1.5835   -0.7773 H   0  0  0  0  0
    2.6723    1.9895    1.7052 H   0  0  0  0  0
    6.5566    6.3960    1.3160 H   0  0  0  0  0
    8.0153    4.4876    1.9716 H   0  0  0  0  0
    7.1014    2.2013    2.0902 H   0  0  0  0  0
    3.7455    6.9893    1.2158 H   0  0  0  0  0
    3.9400    6.3532   -0.4524 H   0  0  0  0  0
    2.1916    5.2920    1.8226 H   0  0  0  0  0
    1.7178    5.5409    0.1584 H   0  0  0  0  0
    3.4198    2.3519   -0.9430 H   0  0  0  0  0
    3.6564    4.0145   -1.4536 H   0  0  0  0  0
    1.7677    5.3526   -2.3053 H   0  0  0  0  0
   -1.0318    1.2680   -2.0223 H   0  0  0  0  0
    1.1718    1.3195   -0.9173 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 12  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
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 22 48  1  0  0  0
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 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
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 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
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 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1645134

>  <PubChem CID>
23661189

>  <Formula>
C25H22Cl2N2O3

>  <Molecular Weight>
469.362000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C3C(=CC=C2)CCN3CC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C3C(=CC=C2)CCN3CC4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H22Cl2N2O3/c1-15(17-6-8-19(9-7-17)25(31)32)28-24(30)20-4-2-3-18-11-12-29(23(18)20)14-16-5-10-21(26)22(27)13-16/h2-10,13,15H,11-12,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1

>  <InChI Key>
BTTMVKPFWSRLTA-HNNXBMFYSA-N

