
 CHEMBL337790

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.3074   -0.0606    0.4681 C   0  0  0  0  0
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    5.9286    0.5542    0.2800 N   0  0  0  0  0
    6.3164   -0.7639    0.2213 C   0  0  0  0  0
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    5.1561   -4.4541    4.1920 C   0  0  0  0  0
    6.3269   -3.9528    3.6220 C   0  0  0  0  0
    6.3209   -3.5270    2.2951 C   0  0  0  0  0
    5.1023   -4.9006    5.6039 C   0  0  0  0  0
    4.1224   -5.3476    6.1739 O   0  0  0  0  0
    6.2780   -4.7675    6.2418 O   0  0  0  0  0
    2.8877   -4.2200    1.2597 O   0  0  0  0  0
    1.6767   -4.7229    1.8097 C   0  0  0  0  0
    6.8384    1.7206    0.1981 C   0  0  0  0  0
    7.5689    2.0172    1.5169 C   0  0  0  0  0
    8.7946    2.7111    1.5366 C   0  0  0  0  0
    9.4193    3.0526    2.7400 C   0  0  0  0  0
    8.8126    2.7468    3.9531 C   0  0  0  0  0
    7.5813    2.1006    3.9629 C   0  0  0  0  0
    6.9655    1.7421    2.7600 C   0  0  0  0  0
    7.6781    1.6290   -1.0835 C   0  0  0  0  0
    8.8813    0.9034   -1.1523 C   0  0  0  0  0
    9.5992    0.8174   -2.3469 C   0  0  0  0  0
    9.1223    1.4449   -3.4947 C   0  0  0  0  0
    7.9254    2.1551   -3.4516 C   0  0  0  0  0
    7.2064    2.2436   -2.2580 C   0  0  0  0  0
   -0.2487    0.8502    0.2228 H   0  0  0  0  0
    0.0035   -0.4002    1.4628 H   0  0  0  0  0
    0.0273   -0.8199   -0.2699 H   0  0  0  0  0
    2.2802   -1.9069    0.1947 H   0  0  0  0  0
    4.0503    2.7227    0.6944 H   0  0  0  0  0
    1.6276    2.3101    0.7527 H   0  0  0  0  0
    7.3614   -1.0362    0.1770 H   0  0  0  0  0
    6.0764   -3.4296   -0.4136 H   0  0  0  0  0
    4.3246   -3.4057   -0.4997 H   0  0  0  0  0
    3.0964   -4.9498    3.8950 H   0  0  0  0  0
    7.2444   -3.8775    4.1996 H   0  0  0  0  0
    7.2374   -3.1251    1.8665 H   0  0  0  0  0
    6.0926   -5.0900    7.1483 H   0  0  0  0  0
    0.9311   -4.7435    1.0087 H   0  0  0  0  0
    1.3010   -4.0637    2.5990 H   0  0  0  0  0
    1.8001   -5.7490    2.1715 H   0  0  0  0  0
    6.1879    2.5952    0.0647 H   0  0  0  0  0
    9.2844    3.0084    0.6112 H   0  0  0  0  0
   10.3742    3.5720    2.7259 H   0  0  0  0  0
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    5.9930    1.2551    2.8159 H   0  0  0  0  0
    9.2704    0.3947   -0.2722 H   0  0  0  0  0
   10.5278    0.2534   -2.3824 H   0  0  0  0  0
    9.6784    1.3724   -4.4256 H   0  0  0  0  0
    7.5449    2.6334   -4.3506 H   0  0  0  0  0
    6.2635    2.7877   -2.2548 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 11 44  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
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 13 21  1  0  0  0
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 29 57  1  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
 32 59  1  0  0  0
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 34 35  2  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL337790

>  <PubChem CID>
18373357

>  <Formula>
C31H27NO3

>  <Molecular Weight>
461.561000

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

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C=C2CC3=C(C=C(C=C3)C(=O)O)OC)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C=C2CC3=C(C=C(C=C3)C(=O)O)OC)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H27NO3/c1-21-13-16-28-27(17-21)26(18-24-14-15-25(31(33)34)19-29(24)35-2)20-32(28)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,19-20,30H,18H2,1-2H3,(H,33,34)

>  <InChI Key>
CPTWVLAYVCBVHT-UHFFFAOYSA-N

