
 CHEMBL1290298

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.0938   -0.4845    1.4350 C   0  0  0  0  0
    2.3677    0.1196    0.0539 C   0  0  0  0  0
    1.2636   -0.0053   -0.9947 C   0  0  0  0  0
    1.5284    0.3837   -2.3223 C   0  0  0  0  0
    0.5710    0.2239   -3.3264 C   0  0  0  0  0
   -0.6657   -0.3380   -3.0262 C   0  0  0  0  0
   -0.9448   -0.7390   -1.7233 C   0  0  0  0  0
    0.0112   -0.5784   -0.7169 C   0  0  0  0  0
    2.9802    1.4690    0.1361 N   0  0  0  0  0
    2.2823    2.6700    0.2864 C   0  0  0  0  0
    3.1713    3.6954    0.0478 C   0  0  0  0  0
    2.7462    5.1106   -0.1392 C   0  0  0  0  0
    1.3368    5.1294   -0.7374 C   0  0  0  0  0
    0.3710    4.3585    0.1659 C   0  0  0  0  0
    0.7947    2.8890    0.5170 C   0  0  0  0  0
    0.4084    2.6336    1.9799 C   0  0  0  0  0
   -1.0807    2.4921    2.1173 C   0  0  0  0  0
   -1.7310    1.4933    1.8585 O   0  0  0  0  0
   -1.6779    3.6226    2.5367 O   0  0  0  0  0
    4.4722    3.1555    0.0114 C   0  0  0  0  0
    5.7279    3.7855   -0.0794 C   0  0  0  0  0
    6.8721    3.0157   -0.1110 C   0  0  0  0  0
    6.8044    1.6379   -0.1058 C   0  0  0  0  0
    5.5680    0.9603   -0.0646 C   0  0  0  0  0
    4.3680    1.7482    0.0380 C   0  0  0  0  0
    5.6402   -0.8256   -0.2004 S   0  0  0  0  0
    5.0860   -1.3541    1.0306 O   0  0  0  0  0
    5.0717   -1.1533   -1.4947 O   0  0  0  0  0
    7.3311   -1.3404   -0.2619 C   0  0  0  0  0
    8.0693    3.6133   -0.1680 F   0  0  0  0  0
    2.8746   -0.2190    2.1554 H   0  0  0  0  0
    2.0605   -1.5787    1.3675 H   0  0  0  0  0
    1.1355   -0.1768    1.8534 H   0  0  0  0  0
    3.1327   -0.5133   -0.3749 H   0  0  0  0  0
    2.4981    0.8031   -2.5867 H   0  0  0  0  0
    0.7991    0.5272   -4.3447 H   0  0  0  0  0
   -1.4083   -0.4724   -3.8084 H   0  0  0  0  0
   -1.9074   -1.1863   -1.4862 H   0  0  0  0  0
   -0.2496   -0.9171    0.2828 H   0  0  0  0  0
    2.7630    5.6326    0.8245 H   0  0  0  0  0
    3.4306    5.6345   -0.8153 H   0  0  0  0  0
    0.9957    6.1648   -0.8467 H   0  0  0  0  0
    1.3395    4.6805   -1.7386 H   0  0  0  0  0
    0.2622    4.9500    1.0851 H   0  0  0  0  0
   -0.6255    4.3431   -0.2924 H   0  0  0  0  0
    0.2263    2.2369   -0.1500 H   0  0  0  0  0
    0.7641    3.4346    2.6405 H   0  0  0  0  0
    0.8589    1.7304    2.3912 H   0  0  0  0  0
   -2.6331    3.4002    2.5481 H   0  0  0  0  0
    5.8092    4.8675   -0.1054 H   0  0  0  0  0
    7.7561    1.1223   -0.1528 H   0  0  0  0  0
    7.8187   -0.8968   -1.1319 H   0  0  0  0  0
    7.3422   -2.4287   -0.3717 H   0  0  0  0  0
    7.8333   -1.0675    0.6671 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1290298

>  <PubChem CID>
52941281

>  <Formula>
C23H24FNO4S

>  <Molecular Weight>
429.506000

>  <IUPAC Name>
2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC=C1)N2C3=C(CCCC3CC(=O)O)C4=CC(=CC(=C42)S(=O)(=O)C)F

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)N2C3=C(CCC[C@@H]3CC(=O)O)C4=CC(=CC(=C42)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C23H24FNO4S/c1-14(15-7-4-3-5-8-15)25-22-16(11-21(26)27)9-6-10-18(22)19-12-17(24)13-20(23(19)25)30(2,28)29/h3-5,7-8,12-14,16H,6,9-11H2,1-2H3,(H,26,27)/t14-,16+/m0/s1

>  <InChI Key>
AIULETPMIOZKLN-GOEBONIOSA-N

