
 CHEMBL3416884

 63 68  0  0  0  0  0  0  0  0999 V2000
   -0.3178    0.0773   -2.1781 C   0  0  0  0  0
    1.1088   -0.1740   -1.9964 N   0  0  0  0  0
    1.7900   -0.4607   -3.2591 C   0  0  0  0  0
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    4.1766    1.9306   -3.1323 N   0  0  0  0  0
    4.9343    0.8289   -2.8405 C   0  0  0  0  0
    6.2346    1.2069   -2.5640 C   0  0  0  0  0
    6.2942    2.6112   -2.8604 C   0  0  0  0  0
    5.0034    3.0403   -3.1991 C   0  0  0  0  0
    4.7347    4.3827   -3.5281 C   0  0  0  0  0
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    7.0907    4.8875   -3.2188 C   0  0  0  0  0
    7.3452    3.5574   -2.8702 C   0  0  0  0  0
    5.5037    6.9297   -3.9691 Cl  0  0  0  0  0
    7.3637    0.3461   -2.1860 C   0  0  0  0  0
    8.4948    0.6322   -2.5762 O   0  0  0  0  0
    7.1513   -0.7950   -1.4027 N   0  0  0  0  0
    5.9269   -1.2009   -0.7211 C   0  0  0  0  0
    5.3942   -2.4823   -1.3596 C   0  0  0  0  0
    6.4699   -3.5850   -1.3416 C   0  0  0  0  0
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    5.6594   -5.7817   -1.0742 C   0  0  0  0  0
    5.8977   -5.2254    0.2793 C   0  0  0  0  0
    6.6601   -4.0186    0.0377 O   0  0  0  0  0
   -0.8090    0.2205   -1.2092 H   0  0  0  0  0
   -0.7995   -0.7917   -2.6407 H   0  0  0  0  0
   -0.5231    0.9523   -2.8022 H   0  0  0  0  0
    1.1932   -1.1576   -3.8621 H   0  0  0  0  0
    2.6963   -1.0265   -3.0290 H   0  0  0  0  0
    2.7967    0.4757   -4.9296 H   0  0  0  0  0
    1.1991    1.1122   -4.5816 H   0  0  0  0  0
    2.5437    2.8342   -3.9553 H   0  0  0  0  0
    2.5151    2.8982   -1.3708 H   0  0  0  0  0
    1.0024    2.6262   -2.2144 H   0  0  0  0  0
    2.7503    0.4977   -0.8869 H   0  0  0  0  0
    1.2172    1.0840   -0.3073 H   0  0  0  0  0
    4.4984   -0.1521   -2.8338 H   0  0  0  0  0
    3.7350    4.7160   -3.7844 H   0  0  0  0  0
    7.9116    5.5992   -3.2393 H   0  0  0  0  0
    8.3590    3.2481   -2.6243 H   0  0  0  0  0
    5.1757   -0.4122   -0.7086 H   0  0  0  0  0
    6.1791   -1.3781    0.3322 H   0  0  0  0  0
    4.4969   -2.7994   -0.8140 H   0  0  0  0  0
    5.0933   -2.2835   -2.3952 H   0  0  0  0  0
    8.6073   -3.8345   -1.6910 H   0  0  0  0  0
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    6.1032   -4.3630   -4.1364 H   0  0  0  0  0
    5.2457   -6.5913   -4.8176 H   0  0  0  0  0
    4.6403   -8.2791   -3.1066 H   0  0  0  0  0
    4.8973   -7.7622   -0.6861 H   0  0  0  0  0
    4.9609   -4.9564    0.7764 H   0  0  0  0  0
    6.4920   -5.8909    0.9102 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
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  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
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 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3416884

>  <PubChem CID>
118734429

>  <Formula>
C27H30ClN3O2

>  <Molecular Weight>
464.006000

>  <IUPAC Name>
[6-chloro-1-(1-methylpiperidin-4-yl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC(CC1)N2C=C(C3=C2C=C(C=C3)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
CN1CCC(CC1)N2C=C(C3=C2C=C(C=C3)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C27H30ClN3O2/c1-29-12-8-21(9-13-29)31-17-23(22-7-6-20(28)16-25(22)31)26(32)30-14-10-27(11-15-30)24-5-3-2-4-19(24)18-33-27/h2-7,16-17,21H,8-15,18H2,1H3

>  <InChI Key>
XGRPTTMNFURMQP-UHFFFAOYSA-N

