
 CHEMBL140539

 59 63  0  0  0  0  0  0  0  0999 V2000
    3.5770    4.3923    3.3946 C   0  0  0  0  0
    2.5422    3.7222    2.6858 O   0  0  0  0  0
    1.4817    3.2426    3.4106 C   0  0  0  0  0
    0.4402    2.6479    2.6681 C   0  0  0  0  0
   -0.6591    2.0952    3.3514 C   0  0  0  0  0
   -0.7436    2.1539    4.7407 C   0  0  0  0  0
    0.2762    2.7644    5.4704 C   0  0  0  0  0
    1.3888    3.3010    4.8063 C   0  0  0  0  0
    0.2225    2.8664    6.9473 C   0  0  0  0  0
    1.0623    3.3912    7.6538 O   0  0  0  0  0
   -0.8802    2.3058    7.4750 O   0  0  0  0  0
    0.4490    2.6224    1.1523 C   0  0  0  0  0
   -0.2085    3.8975    0.7217 C   0  0  0  0  0
    0.4398    5.0877    0.4598 C   0  0  0  0  0
   -0.4883    6.0536    0.1577 N   0  0  0  0  0
   -1.7572    5.4931    0.1788 C   0  0  0  0  0
   -1.6027    4.1390    0.5006 C   0  0  0  0  0
   -2.7529    3.3231    0.5671 C   0  0  0  0  0
   -4.0106    3.8859    0.3415 C   0  0  0  0  0
   -4.1484    5.2345    0.0397 C   0  0  0  0  0
   -3.0237    6.0591   -0.0560 C   0  0  0  0  0
   -5.5494    2.7906    0.4564 Br  0  0  0  0  0
   -0.1924    7.4776   -0.1275 C   0  0  0  0  0
    0.9431    8.0169    0.7470 C   0  0  0  0  0
    2.2867    8.0379    0.3372 C   0  0  0  0  0
    3.2970    8.4517    1.2099 C   0  0  0  0  0
    2.9821    8.8624    2.5023 C   0  0  0  0  0
    1.6564    8.8618    2.9250 C   0  0  0  0  0
    0.6469    8.4388    2.0580 C   0  0  0  0  0
   -0.0930    7.7408   -1.6299 C   0  0  0  0  0
   -0.8165    8.8076   -2.1942 C   0  0  0  0  0
   -0.7636    9.0649   -3.5664 C   0  0  0  0  0
    0.0256    8.2722   -4.3953 C   0  0  0  0  0
    0.7561    7.2174   -3.8553 C   0  0  0  0  0
    0.6922    6.9489   -2.4859 C   0  0  0  0  0
    3.1956    5.2800    3.9098 H   0  0  0  0  0
    4.3207    4.7251    2.6643 H   0  0  0  0  0
    4.0795    3.7131    4.0913 H   0  0  0  0  0
   -1.4688    1.6259    2.7980 H   0  0  0  0  0
   -1.6124    1.7314    5.2381 H   0  0  0  0  0
    2.1689    3.7623    5.4048 H   0  0  0  0  0
   -0.7807    2.4494    8.4390 H   0  0  0  0  0
   -0.0963    1.7494    0.7755 H   0  0  0  0  0
    1.4686    2.5441    0.7587 H   0  0  0  0  0
    1.4962    5.3166    0.5094 H   0  0  0  0  0
   -2.6569    2.2674    0.7962 H   0  0  0  0  0
   -5.1332    5.6623   -0.1306 H   0  0  0  0  0
   -3.1434    7.1083   -0.3060 H   0  0  0  0  0
   -1.0917    8.0085    0.2164 H   0  0  0  0  0
    2.5756    7.7092   -0.6570 H   0  0  0  0  0
    4.3331    8.4428    0.8804 H   0  0  0  0  0
    3.7700    9.1775    3.1809 H   0  0  0  0  0
    1.4073    9.1772    3.9350 H   0  0  0  0  0
   -0.3788    8.4205    2.4227 H   0  0  0  0  0
   -1.4404    9.4439   -1.5694 H   0  0  0  0  0
   -1.3402    9.8842   -3.9887 H   0  0  0  0  0
    0.0689    8.4738   -5.4623 H   0  0  0  0  0
    1.3725    6.5966   -4.5008 H   0  0  0  0  0
    1.2639    6.1090   -2.0963 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 21  1  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
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 25 50  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 52  1  0  0  0
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 28 53  1  0  0  0
 29 54  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 32 33  2  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
 33 57  1  0  0  0
 34 35  2  0  0  0
 34 58  1  0  0  0
 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL140539

>  <PubChem CID>
18373405

>  <Formula>
C30H24BrNO3

>  <Molecular Weight>
526.430000

>  <IUPAC Name>
4-[(1-benzhydryl-5-bromoindol-3-yl)methyl]-3-methoxybenzoic acid

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=CC(=C1)C(=O)O)CC2=CN(C3=C2C=C(C=C3)Br)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)C(=O)O)CC2=CN(C3=C2C=C(C=C3)Br)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C30H24BrNO3/c1-35-28-17-23(30(33)34)13-12-22(28)16-24-19-32(27-15-14-25(31)18-26(24)27)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,17-19,29H,16H2,1H3,(H,33,34)

>  <InChI Key>
FECNHWUMLHYCRX-UHFFFAOYSA-N

