
 CHEMBL20736

 75 80  0  0  0  0  0  0  0  0999 V2000
    1.5446   -1.7746   -0.4618 C   0  0  0  0  0
    2.4177   -0.7532    0.0812 N   0  0  0  0  0
    2.2825   -0.2090    1.3438 C   0  0  0  0  0
    3.3353    0.6866    1.5163 C   0  0  0  0  0
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    2.5132    1.1770    3.7881 C   0  0  0  0  0
    1.4595    0.2816    3.5519 C   0  0  0  0  0
    1.3280   -0.4238    2.3477 C   0  0  0  0  0
    2.6376    1.8965    5.0776 C   0  0  0  0  0
    3.0836    3.2239    5.1388 C   0  0  0  0  0
    3.1871    3.8539    6.3712 C   0  0  0  0  0
    2.8747    3.2684    7.5437 N   0  0  0  0  0
    2.4454    1.9922    7.4785 C   0  0  0  0  0
    2.3179    1.2788    6.2951 C   0  0  0  0  0
    4.0920    0.7085    0.3006 C   0  0  0  0  0
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    5.9939    3.8092   -0.9378 C   0  0  0  0  0
    6.2152    4.7039   -0.1204 O   0  0  0  0  0
    6.7848    3.6399   -2.0820 N   0  0  0  0  0
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    8.6879    4.5312   -3.4613 C   0  0  0  0  0
    8.2523    3.6329   -4.6314 C   0  0  0  0  0
    7.6133    2.3650   -4.0528 C   0  0  0  0  0
    6.4295    2.7074   -3.1535 C   0  0  0  0  0
    9.4520    3.2425   -5.5334 C   0  0  0  0  0
   10.1532    4.4011   -6.2131 C   0  0  0  0  0
   11.2883    4.9940   -5.6441 C   0  0  0  0  0
   11.9210    6.0666   -6.2762 C   0  0  0  0  0
   11.4308    6.5516   -7.4876 C   0  0  0  0  0
   10.3075    5.9661   -8.0669 C   0  0  0  0  0
    9.6703    4.8984   -7.4320 C   0  0  0  0  0
    7.2405    4.2581   -5.4314 O   0  0  0  0  0
    1.0921   -2.3475    0.3507 H   0  0  0  0  0
    2.1259   -2.4608   -1.0815 H   0  0  0  0  0
    0.7685   -1.2801   -1.0509 H   0  0  0  0  0
    4.2838    2.0506    2.8887 H   0  0  0  0  0
    0.6990    0.1214    4.3137 H   0  0  0  0  0
    0.4967   -1.1074    2.2093 H   0  0  0  0  0
    3.3406    3.7787    4.2418 H   0  0  0  0  0
    3.5332    4.8813    6.4437 H   0  0  0  0  0
    2.1998    1.5376    8.4339 H   0  0  0  0  0
    1.9827    0.2476    6.3377 H   0  0  0  0  0
    5.8036   -1.3495   -1.3736 H   0  0  0  0  0
    6.4718   -1.9286   -3.6789 H   0  0  0  0  0
    2.7209   -0.4181   -5.1549 H   0  0  0  0  0
    2.0615    0.1995   -2.8568 H   0  0  0  0  0
    6.0306    1.0624   -0.5469 H   0  0  0  0  0
    5.7584    1.8757    0.9661 H   0  0  0  0  0
    4.0913    3.4091   -0.1111 H   0  0  0  0  0
    4.3250    2.6423   -1.6526 H   0  0  0  0  0
    7.9887    5.2912   -1.5844 H   0  0  0  0  0
    6.8547    5.5323   -2.9077 H   0  0  0  0  0
    9.0539    5.4971   -3.8269 H   0  0  0  0  0
    9.5149    4.0506   -2.9234 H   0  0  0  0  0
    7.2540    1.7161   -4.8611 H   0  0  0  0  0
    8.3562    1.7966   -3.4785 H   0  0  0  0  0
    5.6117    3.1594   -3.7277 H   0  0  0  0  0
    6.0483    1.7795   -2.7248 H   0  0  0  0  0
    9.1095    2.5574   -6.3204 H   0  0  0  0  0
   10.1907    2.6774   -4.9497 H   0  0  0  0  0
   11.6898    4.6265   -4.7015 H   0  0  0  0  0
   12.7982    6.5227   -5.8251 H   0  0  0  0  0
   11.9260    7.3841   -7.9812 H   0  0  0  0  0
    9.9272    6.3381   -9.0135 H   0  0  0  0  0
    8.7922    4.4518   -7.8934 H   0  0  0  0  0
    7.2461    5.2176   -5.2561 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
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  9 10  2  0  0  0
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 29 30  1  0  0  0
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 34 35  1  0  0  0
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 41 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL20736

>  <PubChem CID>
44274170

>  <Formula>
C35H34ClN3O2

>  <Molecular Weight>
564.126000

>  <IUPAC Name>
1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[2-(4-chlorophenyl)-1-methyl-5-pyridin-4-ylindol-3-yl]propan-1-one

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)C3=CC=NC=C3)C(=C1C4=CC=C(C=C4)Cl)CCC(=O)N5CCC(CC5)(CC6=CC=CC=C6)O

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)C3=CC=NC=C3)C(=C1C4=CC=C(C=C4)Cl)CCC(=O)N5CCC(CC5)(CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C35H34ClN3O2/c1-38-32-13-9-28(26-15-19-37-20-16-26)23-31(32)30(34(38)27-7-10-29(36)11-8-27)12-14-33(40)39-21-17-35(41,18-22-39)24-25-5-3-2-4-6-25/h2-11,13,15-16,19-20,23,41H,12,14,17-18,21-22,24H2,1H3

>  <InChI Key>
AMWBDZUOJRHESG-UHFFFAOYSA-N

