
 CHEMBL128184

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.0381   -0.0445   -0.0981 C   0  0  0  0  0
    2.4831   -0.0376   -0.0349 N   0  0  0  0  0
    3.2401    1.1002    0.0516 C   0  0  0  0  0
    4.5724    0.7552    0.0427 C   0  0  0  0  0
    5.6824    1.7544    0.1416 C   0  0  0  0  0
    5.1972    3.1286   -0.1802 N   0  0  0  0  0
    3.9358    3.4242    0.5490 C   0  0  0  0  0
    2.7614    2.5064    0.1192 C   0  0  0  0  0
    6.2679    4.0917    0.1466 C   0  0  0  0  0
    5.9772    5.5159   -0.3451 C   0  0  0  0  0
    7.1399    6.4722   -0.0776 C   0  0  0  0  0
    7.4159    6.4806    1.3247 O   0  0  0  0  0
    8.4615    7.2606    1.7312 C   0  0  0  0  0
    9.0964    6.8390    2.9053 C   0  0  0  0  0
   10.1593    7.5712    3.4351 C   0  0  0  0  0
   10.5718    8.7332    2.7971 C   0  0  0  0  0
    9.9392    9.1741    1.6390 C   0  0  0  0  0
    8.8810    8.4358    1.1041 C   0  0  0  0  0
   11.5848    9.4441    3.3058 F   0  0  0  0  0
    4.6328   -0.6652    0.0029 C   0  0  0  0  0
    3.3130   -1.1512   -0.0332 C   0  0  0  0  0
    3.0403   -2.5370   -0.0607 C   0  0  0  0  0
    4.1342   -3.4170   -0.0267 C   0  0  0  0  0
    5.4444   -2.9489    0.0026 C   0  0  0  0  0
    5.7043   -1.5800    0.0144 C   0  0  0  0  0
    1.7375   -2.9696   -0.0568 O   0  0  0  0  0
    1.5038   -4.1862   -0.7606 C   0  0  0  0  0
    0.6801   -0.9230   -0.6336 H   0  0  0  0  0
    0.7011    0.8400   -0.6463 H   0  0  0  0  0
    0.6526   -0.0229    0.9241 H   0  0  0  0  0
    6.0930    1.7154    1.1591 H   0  0  0  0  0
    6.4785    1.4812   -0.5610 H   0  0  0  0  0
    4.1002    3.3304    1.6312 H   0  0  0  0  0
    3.6054    4.4506    0.3623 H   0  0  0  0  0
    1.9380    2.6108    0.8338 H   0  0  0  0  0
    2.3987    2.8130   -0.8692 H   0  0  0  0  0
    7.1958    3.7622   -0.3400 H   0  0  0  0  0
    6.4577    4.0939    1.2274 H   0  0  0  0  0
    5.0985    5.9161    0.1713 H   0  0  0  0  0
    5.7583    5.5068   -1.4194 H   0  0  0  0  0
    6.8337    7.4682   -0.4153 H   0  0  0  0  0
    8.0292    6.1521   -0.6339 H   0  0  0  0  0
    8.7626    5.9328    3.4044 H   0  0  0  0  0
   10.6613    7.2456    4.3405 H   0  0  0  0  0
   10.2676   10.0942    1.1669 H   0  0  0  0  0
    8.3877    8.8166    0.2156 H   0  0  0  0  0
    3.9830   -4.4917   -0.0026 H   0  0  0  0  0
    6.2710   -3.6536    0.0289 H   0  0  0  0  0
    6.7296   -1.2228    0.0466 H   0  0  0  0  0
    0.4246   -4.2821   -0.9137 H   0  0  0  0  0
    1.8294   -5.0474   -0.1686 H   0  0  0  0  0
    1.9829   -4.1832   -1.7461 H   0  0  0  0  0
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  1 29  1  0  0  0
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  2 21  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
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  4  5  1  0  0  0
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  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL128184

>  <PubChem CID>
44351183

>  <Formula>
C22H25FN2O2

>  <Molecular Weight>
368.452000

>  <IUPAC Name>
2-[3-(4-fluorophenoxy)propyl]-6-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=C(C=C3)F)C4=C1C(=CC=C4)OC

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=C(C=C3)F)C4=C1C(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C22H25FN2O2/c1-24-20-11-13-25(12-4-14-27-17-9-7-16(23)8-10-17)15-19(20)18-5-3-6-21(26-2)22(18)24/h3,5-10H,4,11-15H2,1-2H3

>  <InChI Key>
HKDVQRRLOSMVKD-UHFFFAOYSA-N

