
 tm30089

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.3647    0.2026    0.7557 C   0  0  0  0  0
    3.1507    0.2746   -0.0951 N   0  0  0  0  0
    3.2002   -0.5287   -1.3716 C   0  0  0  0  0
    3.4615   -2.0300   -1.1156 C   0  0  0  0  0
    3.4375   -2.8417   -2.4220 C   0  0  0  0  0
    4.3215   -2.1786   -3.4234 C   0  0  0  0  0
    4.6525   -0.8395   -3.4230 C   0  0  0  0  0
    4.1921    0.1191   -2.3763 C   0  0  0  0  0
    5.5359   -0.6111   -4.5117 C   0  0  0  0  0
    6.2057    0.5293   -4.9989 C   0  0  0  0  0
    7.0554    0.4127   -6.1024 C   0  0  0  0  0
    7.2468   -0.8198   -6.7179 C   0  0  0  0  0
    6.5944   -1.9666   -6.2534 C   0  0  0  0  0
    5.7369   -1.8412   -5.1466 C   0  0  0  0  0
    4.9784   -2.7817   -4.4668 N   0  0  0  0  0
    4.9140   -4.1913   -4.8126 C   0  0  0  0  0
    5.9834   -4.9830   -4.1117 C   0  0  0  0  0
    6.1630   -5.0746   -2.9080 O   0  0  0  0  0
    6.7750   -5.6713   -4.9623 O   0  0  0  0  0
    1.6758    0.1923    0.7689 S   0  0  0  0  0
    0.5743    0.2119   -0.1674 O   0  0  0  0  0
    1.8065   -0.8517    1.7645 O   0  0  0  0  0
    1.6613    1.7655    1.6024 C   0  0  0  0  0
    1.6886    1.8299    2.9996 C   0  0  0  0  0
    1.6887    3.0790    3.6229 C   0  0  0  0  0
    1.6579    4.2369    2.8488 C   0  0  0  0  0
    1.6244    4.1748    1.4586 C   0  0  0  0  0
    1.6239    2.9319    0.8269 C   0  0  0  0  0
    1.6607    5.4322    3.4530 F   0  0  0  0  0
    4.2753    0.8659    1.6202 H   0  0  0  0  0
    5.2469    0.5418    0.2088 H   0  0  0  0  0
    4.5430   -0.8124    1.1188 H   0  0  0  0  0
    2.2163   -0.4543   -1.8549 H   0  0  0  0  0
    4.4399   -2.1676   -0.6395 H   0  0  0  0  0
    2.7130   -2.4390   -0.4275 H   0  0  0  0  0
    3.7566   -3.8675   -2.2142 H   0  0  0  0  0
    2.4152   -2.8835   -2.8166 H   0  0  0  0  0
    5.0822    0.5045   -1.8701 H   0  0  0  0  0
    3.7093    0.9845   -2.8474 H   0  0  0  0  0
    6.0675    1.4934   -4.5186 H   0  0  0  0  0
    7.5731    1.2923   -6.4766 H   0  0  0  0  0
    7.9165   -0.8945   -7.5716 H   0  0  0  0  0
    6.7626   -2.9215   -6.7411 H   0  0  0  0  0
    5.0103   -4.2844   -5.8991 H   0  0  0  0  0
    3.9303   -4.5868   -4.5428 H   0  0  0  0  0
    7.4209   -6.1166   -4.3726 H   0  0  0  0  0
    1.7106    0.9242    3.6014 H   0  0  0  0  0
    1.7107    3.1596    4.7056 H   0  0  0  0  0
    1.5969    5.0924    0.8793 H   0  0  0  0  0
    1.5955    2.8710   -0.2590 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 46  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
tm30089

>  <PubChem CID>
11384493

>  <Formula>
C21H21FN2O4S

>  <Molecular Weight>
416.467000

>  <IUPAC Name>
2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C1CCC2=C(C1)C3=CC=CC=C3N2CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN(C1CCC2=C(C1)C3=CC=CC=C3N2CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)

>  <InChI Key>
CANCTKXGRVNXFP-UHFFFAOYSA-N

