
 CHEMBL454910

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.1667    0.4022    2.8922 C   0  0  0  0  0
    1.7404    0.1363    1.5049 C   0  0  0  0  0
    2.6026    1.2764    0.8980 C   0  0  0  0  0
    3.8360    1.5982    1.7861 C   0  0  0  0  0
    4.8185    2.5028    1.0171 C   0  0  0  0  0
    4.1262    3.6070    0.2502 C   0  0  0  0  0
    4.9212    4.6761   -0.2218 C   0  0  0  0  0
    4.3978    5.6367   -1.0775 C   0  0  0  0  0
    3.0905    5.5102   -1.5176 C   0  0  0  0  0
    2.2920    4.4635   -1.0424 C   0  0  0  0  0
    2.7637    3.5510   -0.0833 C   0  0  0  0  0
    1.9026    2.5662    0.5286 N   0  0  0  0  0
    0.4908    2.6656    0.5277 C   0  0  0  0  0
   -0.2628    1.6947    0.5322 O   0  0  0  0  0
   -0.2205    3.9934    0.5792 C   0  0  0  0  0
    0.3188    5.1602    1.1370 C   0  0  0  0  0
   -0.3783    6.3731    1.0504 C   0  0  0  0  0
   -1.6468    6.4098    0.4696 C   0  0  0  0  0
   -2.2325    5.2444   -0.0123 C   0  0  0  0  0
   -1.5208    4.0437    0.0413 C   0  0  0  0  0
   -2.5746    8.0485    0.3312 Br  0  0  0  0  0
    5.5836    1.6981    0.0442 N   0  0  0  0  0
    6.9624    1.8644   -0.1106 C   0  0  0  0  0
    7.5297    1.6451   -1.3746 C   0  0  0  0  0
    8.9079    1.7484   -1.5850 C   0  0  0  0  0
    9.7510    2.0458   -0.5202 C   0  0  0  0  0
    9.2146    2.2238    0.7510 C   0  0  0  0  0
    7.8332    2.1208    0.9541 C   0  0  0  0  0
    4.5777    0.3637    2.3311 C   0  0  0  0  0
    0.7064    1.3910    2.9740 H   0  0  0  0  0
    1.9339    0.3298    3.6667 H   0  0  0  0  0
    0.4030   -0.3467    3.1245 H   0  0  0  0  0
    0.9388   -0.1404    0.8151 H   0  0  0  0  0
    2.3426   -0.7803    1.5592 H   0  0  0  0  0
    2.9550    0.8739   -0.0631 H   0  0  0  0  0
    3.4757    2.1715    2.6527 H   0  0  0  0  0
    5.4686    2.9706    1.7671 H   0  0  0  0  0
    5.9726    4.7357    0.0580 H   0  0  0  0  0
    5.0229    6.4510   -1.4338 H   0  0  0  0  0
    2.6828    6.2205   -2.2324 H   0  0  0  0  0
    1.2918    4.3821   -1.4566 H   0  0  0  0  0
    1.2988    5.1536    1.6072 H   0  0  0  0  0
    0.0795    7.2826    1.4286 H   0  0  0  0  0
   -3.2323    5.2553   -0.4402 H   0  0  0  0  0
   -1.9854    3.1379   -0.3491 H   0  0  0  0  0
    5.1091    1.6598   -0.8561 H   0  0  0  0  0
    6.8947    1.3963   -2.2221 H   0  0  0  0  0
    9.3183    1.5869   -2.5777 H   0  0  0  0  0
   10.8237    2.1200   -0.6769 H   0  0  0  0  0
    9.8704    2.4275    1.5932 H   0  0  0  0  0
    7.4618    2.2200    1.9686 H   0  0  0  0  0
    4.8233   -0.3448    1.5340 H   0  0  0  0  0
    3.9883   -0.1740    3.0790 H   0  0  0  0  0
    5.5103    0.6572    2.8265 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 18 21  1  0  0  0
 19 20  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL454910

>  <PubChem CID>
40995076

>  <Formula>
C25H25BrN2O

>  <Molecular Weight>
449.392000

>  <IUPAC Name>
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-bromophenyl)methanone

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1C(C(C2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)Br)NC4=CC=CC=C4)C

>  <Isomeric SMILES>
CC[C@@H]1[C@H]([C@@H](C2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)Br)NC4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C25H25BrN2O/c1-3-22-17(2)24(27-20-9-5-4-6-10-20)21-11-7-8-12-23(21)28(22)25(29)18-13-15-19(26)16-14-18/h4-17,22,24,27H,3H2,1-2H3/t17-,22-,24+/m1/s1

>  <InChI Key>
AKDYSUBBXLTFJI-BSDZUQITSA-N

