
 CHEMBL401023

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.2244    0.2839    0.0348 C   0  0  0  0  0
    2.5489   -0.0337   -0.5730 C   0  0  0  0  0
    3.3490    0.8214   -1.3046 C   0  0  0  0  0
    4.5647    0.1637   -1.5528 C   0  0  0  0  0
    4.5099   -1.0933   -0.9734 C   0  0  0  0  0
    3.2292   -1.2434   -0.4157 N   0  0  0  0  0
    2.6931   -2.4370    0.1677 C   0  0  0  0  0
    3.4899   -3.2627    0.9721 C   0  0  0  0  0
    3.0132   -4.5070    1.3982 C   0  0  0  0  0
    1.7159   -4.9119    1.0710 C   0  0  0  0  0
    0.9071   -4.0751    0.2934 C   0  0  0  0  0
    1.3912   -2.8425   -0.1559 C   0  0  0  0  0
    1.2083   -6.2609    1.4099 C   0  0  0  0  0
    0.5755   -6.8936    0.5677 O   0  0  0  0  0
    1.4412   -6.8222    2.6398 N   0  0  0  0  0
    1.7138   -6.1557    3.8974 C   0  0  0  0  0
    0.4470   -5.8585    4.6427 C   0  0  0  0  0
   -0.0977   -6.7818    5.5299 C   0  0  0  0  0
   -1.2388   -6.5837    6.2267 N   0  0  0  0  0
   -1.8786   -5.4127    6.0219 C   0  0  0  0  0
   -1.4282   -4.4310    5.1552 C   0  0  0  0  0
   -0.2486   -4.6609    4.4540 C   0  0  0  0  0
    5.5567   -2.1292   -1.0302 C   0  0  0  0  0
    6.8109   -1.9461   -0.4118 C   0  0  0  0  0
    7.7200   -3.0093   -0.3505 C   0  0  0  0  0
    7.4280   -4.2219   -0.9763 C   0  0  0  0  0
    6.2257   -4.3751   -1.6600 C   0  0  0  0  0
    5.2951   -3.3392   -1.6941 C   0  0  0  0  0
    5.8701   -5.8713   -2.4299 Cl  0  0  0  0  0
    7.0698   -0.7401    0.1907 O   0  0  0  0  0
    8.3547   -0.1652   -0.0858 C   0  0  0  0  0
    8.4612    0.4282   -1.4736 C   0  0  0  0  0
    8.1426    1.7751   -1.6991 C   0  0  0  0  0
    8.2416    2.3230   -2.9801 C   0  0  0  0  0
    8.6495    1.5296   -4.0506 C   0  0  0  0  0
    8.9602    0.1882   -3.8419 C   0  0  0  0  0
    8.8698   -0.3588   -2.5610 C   0  0  0  0  0
    1.1386    1.3619    0.2133 H   0  0  0  0  0
    1.0891   -0.2094    1.0020 H   0  0  0  0  0
    0.4096   -0.0024   -0.6363 H   0  0  0  0  0
    3.0912    1.8314   -1.5973 H   0  0  0  0  0
    5.4114    0.5597   -2.0991 H   0  0  0  0  0
    4.4933   -2.9641    1.2657 H   0  0  0  0  0
    3.6784   -5.1668    1.9490 H   0  0  0  0  0
   -0.0861   -4.4056   -0.0057 H   0  0  0  0  0
    0.7652   -2.2595   -0.8262 H   0  0  0  0  0
    1.0038   -7.7341    2.7048 H   0  0  0  0  0
    2.2760   -5.2311    3.7573 H   0  0  0  0  0
    2.3487   -6.8283    4.4853 H   0  0  0  0  0
    0.3809   -7.7404    5.7140 H   0  0  0  0  0
   -2.7949   -5.2804    6.5899 H   0  0  0  0  0
   -1.9848   -3.5098    5.0266 H   0  0  0  0  0
    0.1218   -3.9068    3.7639 H   0  0  0  0  0
    8.6523   -2.9213    0.1983 H   0  0  0  0  0
    8.1396   -5.0417   -0.9228 H   0  0  0  0  0
    4.3482   -3.4838   -2.2094 H   0  0  0  0  0
    9.1802   -0.8595    0.1064 H   0  0  0  0  0
    8.4943    0.6383    0.6484 H   0  0  0  0  0
    7.8112    2.4059   -0.8771 H   0  0  0  0  0
    7.9965    3.3692   -3.1439 H   0  0  0  0  0
    8.7219    1.9551   -5.0481 H   0  0  0  0  0
    9.2711   -0.4345   -4.6770 H   0  0  0  0  0
    9.1162   -1.4083   -2.4214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
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 18 19  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 30  1  0  0  0
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 25 54  1  0  0  0
 26 27  1  0  0  0
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 27 29  1  0  0  0
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 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
 35 61  1  0  0  0
 36 37  2  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL401023

>  <PubChem CID>
44432350

>  <Formula>
C31H26ClN3O2

>  <Molecular Weight>
508.018000

>  <IUPAC Name>
4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-3-ylmethyl)benzamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(N1C2=CC=C(C=C2)C(=O)NCC3=CN=CC=C3)C4=C(C=CC(=C4)Cl)OCC5=CC=CC=C5

>  <Isomeric SMILES>
CC1=CC=C(N1C2=CC=C(C=C2)C(=O)NCC3=CN=CC=C3)C4=C(C=CC(=C4)Cl)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H26ClN3O2/c1-22-9-15-29(28-18-26(32)12-16-30(28)37-21-23-6-3-2-4-7-23)35(22)27-13-10-25(11-14-27)31(36)34-20-24-8-5-17-33-19-24/h2-19H,20-21H2,1H3,(H,34,36)

>  <InChI Key>
BNGNHHMIQWVNLY-UHFFFAOYSA-N

