
 CHEMBL126724

 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.3622    1.5472   -0.0123 C   0  0  0  0  0
   -3.2674    0.4538   -0.6370 C   0  0  0  0  0
   -3.0352   -0.8918   -0.0508 N   0  0  0  0  0
   -1.6423   -1.3736   -0.3104 C   0  0  0  0  0
   -0.6326   -0.2904   -0.0839 C   0  0  0  0  0
   -0.9722    1.0393    0.0275 C   0  0  0  0  0
    0.1611    1.7798    0.1790 N   0  0  0  0  0
    1.2611    0.9500    0.1272 C   0  0  0  0  0
    2.6250    1.2609    0.1971 C   0  0  0  0  0
    3.5361    0.2054    0.1099 C   0  0  0  0  0
    3.0992   -1.1093   -0.0359 C   0  0  0  0  0
    1.7323   -1.4056   -0.1051 C   0  0  0  0  0
    0.7911   -0.3593   -0.0251 C   0  0  0  0  0
   -3.9844   -1.8989   -0.5611 C   0  0  0  0  0
   -5.4558   -1.6184   -0.2336 C   0  0  0  0  0
   -6.3453   -2.7731   -0.6962 C   0  0  0  0  0
   -7.7064   -2.4274   -0.4314 O   0  0  0  0  0
   -8.6667   -3.2623   -0.9353 C   0  0  0  0  0
   -9.9784   -2.7878   -0.8168 C   0  0  0  0  0
  -11.0510   -3.5369   -1.3035 C   0  0  0  0  0
  -10.8074   -4.7644   -1.9035 C   0  0  0  0  0
   -9.5131   -5.2569   -2.0187 C   0  0  0  0  0
   -8.4386   -4.5067   -1.5308 C   0  0  0  0  0
  -11.8321   -5.4851   -2.3767 F   0  0  0  0  0
   -2.6978    1.7675    1.0081 H   0  0  0  0  0
   -2.4311    2.4680   -0.6008 H   0  0  0  0  0
   -4.2990    0.7793   -0.4700 H   0  0  0  0  0
   -3.1086    0.4185   -1.7235 H   0  0  0  0  0
   -1.5414   -1.7209   -1.3469 H   0  0  0  0  0
   -1.4267   -2.2161    0.3571 H   0  0  0  0  0
    0.2029    2.7829    0.2904 H   0  0  0  0  0
    2.9675    2.2838    0.3094 H   0  0  0  0  0
    4.6021    0.4153    0.1574 H   0  0  0  0  0
    3.8268   -1.9148   -0.1001 H   0  0  0  0  0
    1.4052   -2.4340   -0.2226 H   0  0  0  0  0
   -3.7272   -2.8692   -0.1158 H   0  0  0  0  0
   -3.8722   -2.0083   -1.6481 H   0  0  0  0  0
   -5.8048   -0.7042   -0.7260 H   0  0  0  0  0
   -5.5905   -1.4599    0.8430 H   0  0  0  0  0
   -6.0825   -3.6851   -0.1471 H   0  0  0  0  0
   -6.1987   -2.9281   -1.7725 H   0  0  0  0  0
  -10.1625   -1.8249   -0.3466 H   0  0  0  0  0
  -12.0686   -3.1695   -1.2188 H   0  0  0  0  0
   -9.3470   -6.2221   -2.4863 H   0  0  0  0  0
   -7.4416   -4.9216   -1.6269 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126724

>  <PubChem CID>
44351047

>  <Formula>
C20H21FN2O

>  <Molecular Weight>
324.399000

>  <IUPAC Name>
2-[3-(4-fluorophenoxy)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CC2=C1NC3=CC=CC=C23)CCCOC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CC2=C1NC3=CC=CC=C23)CCCOC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H21FN2O/c21-15-6-8-16(9-7-15)24-13-3-11-23-12-10-20-18(14-23)17-4-1-2-5-19(17)22-20/h1-2,4-9,22H,3,10-14H2

>  <InChI Key>
ATMFLXSIVRKSTQ-UHFFFAOYSA-N

