
 CHEMBL2152810

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.8700    1.6283    3.4249 C   0  0  0  0  0
    0.9531    1.2208    1.9618 C   0  0  0  0  0
    1.7214    2.2069    1.1790 N   0  0  0  0  0
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   -3.5812    2.9589    1.9250 C   0  0  0  0  0
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    6.1018    3.2576   -0.6411 N   0  0  0  0  0
    7.5238    3.0500   -0.8059 C   0  0  0  0  0
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    8.9490    5.6821   -1.3321 C   0  0  0  0  0
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    8.0935    3.5772   -2.1549 C   0  0  0  0  0
    9.5989    3.4858   -1.8691 C   0  0  0  0  0
    7.6248    2.7944   -3.3659 C   0  0  0  0  0
    7.7368    4.7097    1.2054 C   0  0  0  0  0
    9.1328    2.6601    1.1380 C   0  0  0  0  0
    0.2948    0.8882    3.9904 H   0  0  0  0  0
    0.3861    2.6017    3.5493 H   0  0  0  0  0
    1.8684    1.6938    3.8698 H   0  0  0  0  0
   -0.0455    1.0538    1.5414 H   0  0  0  0  0
    1.4440    0.2409    1.9010 H   0  0  0  0  0
    3.4921    1.1806    1.5101 H   0  0  0  0  0
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   -0.6208    6.4117   -1.1223 H   0  0  0  0  0
    1.7761    5.9726   -1.4743 H   0  0  0  0  0
   -3.3015    3.5305    2.8073 H   0  0  0  0  0
   -4.2465    1.2623    3.0772 H   0  0  0  0  0
   -4.8939   -0.0631    1.0809 H   0  0  0  0  0
   -4.6051    0.8939   -1.1902 H   0  0  0  0  0
   -3.6374    3.1502   -1.4759 H   0  0  0  0  0
    5.6507    4.0632   -1.0763 H   0  0  0  0  0
    7.6845    1.9630   -0.7757 H   0  0  0  0  0
   10.4755    4.6058   -0.1587 H   0  0  0  0  0
    9.7374    6.1928   -1.8999 H   0  0  0  0  0
    8.5295    6.4169   -0.6414 H   0  0  0  0  0
    8.1270    5.4438   -3.3193 H   0  0  0  0  0
    6.8971    5.4455   -2.0541 H   0  0  0  0  0
    9.9396    2.4740   -1.6289 H   0  0  0  0  0
   10.2197    3.8828   -2.6808 H   0  0  0  0  0
    6.5505    2.9310   -3.5299 H   0  0  0  0  0
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    8.1466    3.1194   -4.2720 H   0  0  0  0  0
    7.0948    5.4181    0.6737 H   0  0  0  0  0
    8.4653    5.2877    1.7859 H   0  0  0  0  0
    7.0982    4.1772    1.9191 H   0  0  0  0  0
    9.6656    1.9114    0.5435 H   0  0  0  0  0
    8.3966    2.1272    1.7501 H   0  0  0  0  0
    9.8613    3.1190    1.8157 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 10 40  1  0  0  0
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 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2152810

>  <PubChem CID>
71462004

>  <Formula>
C28H32N2O2S

>  <Molecular Weight>
460.636000

>  <IUPAC Name>
1-ethyl-4-oxo-7-phenylsulfanyl-N-[(3S,4R)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C=C(C(=O)C2=C1C=C(C=C2)SC3=CC=CC=C3)C(=O)NC4C(C5CCC4(C5)C)(C)C

>  <Isomeric SMILES>
CCN1C=C(C(=O)C2=C1C=C(C=C2)SC3=CC=CC=C3)C(=O)N[C@H]4[C@@]5(CCC(C5)C4(C)C)C

>  <InChI Std. ID>
InChI=1S/C28H32N2O2S/c1-5-30-17-22(25(32)29-26-27(2,3)18-13-14-28(26,4)16-18)24(31)21-12-11-20(15-23(21)30)33-19-9-7-6-8-10-19/h6-12,15,17-18,26H,5,13-14,16H2,1-4H3,(H,29,32)/t18?,26-,28-/m1/s1

>  <InChI Key>
ACXACDPGDPECRB-QAFNWWFMSA-N

