
 CHEMBL208260

 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.0621    1.1814   -0.8193 C   0  0  0  0  0
   -3.6580   -0.0195   -0.0744 C   0  0  0  0  0
   -2.6759   -1.2229    0.0955 C   0  0  0  0  0
   -1.2526   -0.7108    0.2674 C   0  0  0  0  0
   -0.8722    0.6203    0.1829 C   0  0  0  0  0
   -1.8380    1.7254   -0.0759 C   0  0  0  0  0
    0.5362    0.6963    0.3300 C   0  0  0  0  0
    1.4639    1.7583    0.3360 C   0  0  0  0  0
    2.8226    1.4728    0.4710 C   0  0  0  0  0
    3.2837    0.1741    0.5988 C   0  0  0  0  0
    2.3772   -0.8802    0.5923 C   0  0  0  0  0
    1.0052   -0.6136    0.4557 C   0  0  0  0  0
   -0.0950   -1.4596    0.3921 N   0  0  0  0  0
    0.0141   -2.9189    0.3429 C   0  0  0  0  0
    0.0552   -3.6096    1.6923 C   0  0  0  0  0
    0.1263   -5.0148    1.7070 C   0  0  0  0  0
    0.1103   -5.7237    2.9112 C   0  0  0  0  0
    0.0247   -5.0348    4.1174 C   0  0  0  0  0
   -0.0341   -3.6447    4.1282 C   0  0  0  0  0
   -0.0139   -2.9355    2.9231 C   0  0  0  0  0
   -0.0170   -5.9063    5.5999 Cl  0  0  0  0  0
    2.8335   -2.1338    0.7094 F   0  0  0  0  0
    3.7034    2.4829    0.4700 F   0  0  0  0  0
   -3.1455   -2.0902    1.2744 C   0  0  0  0  0
   -4.5017   -2.7016    1.0503 C   0  0  0  0  0
   -5.0676   -2.8765   -0.0144 O   0  0  0  0  0
   -5.0535   -3.1361    2.2001 O   0  0  0  0  0
   -3.8151    1.9721   -0.9121 H   0  0  0  0  0
   -2.7829    0.8780   -1.8363 H   0  0  0  0  0
   -3.9941    0.3287    0.9119 H   0  0  0  0  0
   -4.5565   -0.3535   -0.6064 H   0  0  0  0  0
   -2.7030   -1.8079   -0.8337 H   0  0  0  0  0
   -2.1446    2.1669    0.8800 H   0  0  0  0  0
   -1.3720    2.5176   -0.6722 H   0  0  0  0  0
    1.1395    2.7884    0.2304 H   0  0  0  0  0
    4.3453   -0.0215    0.6984 H   0  0  0  0  0
    0.9141   -3.1629   -0.2323 H   0  0  0  0  0
   -0.8405   -3.2874   -0.2356 H   0  0  0  0  0
    0.1859   -5.5709    0.7726 H   0  0  0  0  0
    0.1586   -6.8093    2.8998 H   0  0  0  0  0
   -0.1020   -3.1040    5.0688 H   0  0  0  0  0
   -0.0714   -1.8497    2.9693 H   0  0  0  0  0
   -3.1679   -1.4940    2.1945 H   0  0  0  0  0
   -2.4765   -2.9336    1.4390 H   0  0  0  0  0
   -5.8969   -3.5535    1.9266 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 32  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208260

>  <PubChem CID>
14372497

>  <Formula>
C21H18ClF2NO2

>  <Molecular Weight>
389.827000

>  <IUPAC Name>
2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C2=C(C1)C3=CC(=CC(=C3N2CC4=CC=C(C=C4)Cl)F)F)CC(=O)O

>  <Isomeric SMILES>
C1CC(C2=C(C1)C3=CC(=CC(=C3N2CC4=CC=C(C=C4)Cl)F)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H18ClF2NO2/c22-14-6-4-12(5-7-14)11-25-20-13(8-19(26)27)2-1-3-16(20)17-9-15(23)10-18(24)21(17)25/h4-7,9-10,13H,1-3,8,11H2,(H,26,27)

>  <InChI Key>
BRIAEVLTRZHLAS-UHFFFAOYSA-N

