
 CHEMBL32305

 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.8652   -3.1341    1.3065 C   0  0  0  0  0
   -0.1017   -3.1388   -0.0130 C   0  0  0  0  0
    0.3651   -1.7880   -0.5533 C   0  0  0  0  0
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   -1.1284   -0.1267    1.7912 C   0  0  0  0  0
   -2.1911   -0.9072    1.0181 C   0  0  0  0  0
   -2.2080   -2.4120    1.2866 C   0  0  0  0  0
    0.9634    1.2262    1.9274 C   0  0  0  0  0
    2.2340    1.7559    1.3900 N   0  0  0  0  0
    2.0218    2.5928    0.1996 C   0  0  0  0  0
    3.3414    3.1576   -0.3300 C   0  0  0  0  0
    4.0392    3.9657    0.7583 C   0  0  0  0  0
    4.2557    3.0885    1.9891 C   0  0  0  0  0
    2.9255    2.5047    2.4581 C   0  0  0  0  0
    5.2944    4.5313    0.2810 N   0  0  0  0  0
    5.7791    5.7135    0.8173 C   0  0  0  0  0
    5.1486    6.3547    1.6579 O   0  0  0  0  0
    7.1383    6.1700    0.2579 C   0  0  0  0  0
    8.0879    6.4944    1.3886 C   0  0  0  0  0
    8.3012    7.8299    1.7460 C   0  0  0  0  0
    9.1073    8.1509    2.8397 C   0  0  0  0  0
    9.7262    7.1381    3.5731 C   0  0  0  0  0
    9.5301    5.8071    3.2100 C   0  0  0  0  0
    8.7124    5.4779    2.1282 C   0  0  0  0  0
   10.3712    4.4322    4.1981 Br  0  0  0  0  0
    7.7465    8.8874    1.0646 O   0  0  0  0  0
    7.2246    8.6442   -0.1838 C   0  0  0  0  0
    6.9453    7.3580   -0.6575 C   0  0  0  0  0
    6.4386    7.2018   -1.9574 C   0  0  0  0  0
    6.2137    8.3234   -2.7569 C   0  0  0  0  0
    6.4762    9.6038   -2.2738 C   0  0  0  0  0
    6.9803    9.7630   -0.9826 C   0  0  0  0  0
    5.5383    8.1026   -4.5088 Br  0  0  0  0  0
   -1.0597   -4.1807    1.5763 H   0  0  0  0  0
   -0.2343   -2.7492    2.1142 H   0  0  0  0  0
   -0.7053   -3.6360   -0.7823 H   0  0  0  0  0
    0.7863   -3.7700    0.1249 H   0  0  0  0  0
    1.1109   -2.0059   -1.3303 H   0  0  0  0  0
   -0.4400   -1.2774   -1.0887 H   0  0  0  0  0
    1.4272   -1.4456    1.3213 H   0  0  0  0  0
    1.8900   -0.4294   -0.0167 H   0  0  0  0  0
   -0.2036    0.8720    0.1307 H   0  0  0  0  0
   -0.8494   -0.6530    2.7117 H   0  0  0  0  0
   -1.6126    0.8017    2.1266 H   0  0  0  0  0
   -3.1760   -0.5288    1.3257 H   0  0  0  0  0
   -2.1423   -0.6958   -0.0533 H   0  0  0  0  0
   -2.6786   -2.5729    2.2658 H   0  0  0  0  0
   -2.8700   -2.8919    0.5553 H   0  0  0  0  0
    1.1934    0.6536    2.8368 H   0  0  0  0  0
    0.3251    2.0642    2.2410 H   0  0  0  0  0
    1.3310    3.4166    0.4212 H   0  0  0  0  0
    1.5765    2.0020   -0.6078 H   0  0  0  0  0
    3.9889    2.3396   -0.6736 H   0  0  0  0  0
    3.1472    3.7907   -1.2041 H   0  0  0  0  0
    3.3837    4.8015    1.0369 H   0  0  0  0  0
    4.9604    2.2782    1.7597 H   0  0  0  0  0
    4.7059    3.6718    2.8014 H   0  0  0  0  0
    3.1305    1.8352    3.3026 H   0  0  0  0  0
    2.2882    3.3159    2.8351 H   0  0  0  0  0
    5.9146    3.9343   -0.2506 H   0  0  0  0  0
    7.5918    5.3624   -0.3321 H   0  0  0  0  0
    9.2542    9.1913    3.1180 H   0  0  0  0  0
   10.3534    7.3975    4.4216 H   0  0  0  0  0
    8.5513    4.4346    1.8688 H   0  0  0  0  0
    6.2108    6.2100   -2.3400 H   0  0  0  0  0
    6.2931   10.4801   -2.8897 H   0  0  0  0  0
    7.1879   10.7586   -0.5991 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  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 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 15  1  0  0  0
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 12 13  1  0  0  0
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 15 59  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 19 62  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 27  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 65  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL32305

>  <PubChem CID>
10793529

>  <Formula>
C28H34Br2N2O2

>  <Molecular Weight>
590.400000

>  <IUPAC Name>
2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9H-xanthene-9-carboxamide

>  <XlogP>
7.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCCC(CCC1)CN2CCC(CC2)NC(=O)C3C4=C(C=CC(=C4)Br)OC5=C3C=C(C=C5)Br

>  <Isomeric SMILES>
C1CCCC(CCC1)CN2CCC(CC2)NC(=O)C3C4=C(C=CC(=C4)Br)OC5=C3C=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C28H34Br2N2O2/c29-20-8-10-25-23(16-20)27(24-17-21(30)9-11-26(24)34-25)28(33)31-22-12-14-32(15-13-22)18-19-6-4-2-1-3-5-7-19/h8-11,16-17,19,22,27H,1-7,12-15,18H2,(H,31,33)

>  <InChI Key>
CMMXVQAMBOUFED-UHFFFAOYSA-N

