
 SCHEMBL1279003

 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.8589   -0.4786    1.7387 C   0  0  0  0  0
   -1.4755    0.5966    0.8473 C   0  0  0  0  0
   -2.3997    1.5421    1.6216 C   0  0  0  0  0
   -1.7857    2.0655    2.9263 C   0  0  0  0  0
   -1.1340    0.9682    3.7657 C   0  0  0  0  0
   -0.1434    0.1014    2.9730 C   0  0  0  0  0
    1.1397    0.8486    2.5458 C   0  0  0  0  0
    1.9293    1.4102    3.6593 N   0  0  0  0  0
    2.4184    2.8052    3.4831 C   0  0  0  0  0
    3.3930    3.1002    2.3500 C   0  0  0  0  0
    4.6905    3.5641    2.6386 C   0  0  0  0  0
    5.5793    3.9138    1.6147 C   0  0  0  0  0
    5.1769    3.8129    0.2915 C   0  0  0  0  0
    3.9009    3.3770   -0.0260 C   0  0  0  0  0
    3.0119    3.0350    0.9977 C   0  0  0  0  0
    6.0190    4.1637   -0.6889 F   0  0  0  0  0
    2.7693    0.3976    4.7281 S   0  0  0  0  0
    3.0776    1.1727    5.9113 O   0  0  0  0  0
    2.0756   -0.8682    4.8487 O   0  0  0  0  0
    4.3117    0.0557    3.9077 C   0  0  0  0  0
    4.3899   -0.9889    2.9827 C   0  0  0  0  0
    5.6190   -1.2932    2.3959 C   0  0  0  0  0
    6.7596   -0.5657    2.7419 C   0  0  0  0  0
    6.6836    0.4524    3.6913 C   0  0  0  0  0
    5.4621    0.7534    4.2904 C   0  0  0  0  0
   -2.7439    2.7161    0.7340 C   0  0  0  0  0
   -1.9652    3.5589    0.3192 O   0  0  0  0  0
   -4.0450    2.7588    0.3978 O   0  0  0  0  0
   -1.6531   -1.1582    2.0738 H   0  0  0  0  0
   -0.1603   -1.0853    1.1503 H   0  0  0  0  0
   -2.0412    0.1146    0.0398 H   0  0  0  0  0
   -0.6796    1.1617    0.3468 H   0  0  0  0  0
   -3.3215    0.9991    1.8685 H   0  0  0  0  0
   -1.0466    2.8481    2.7183 H   0  0  0  0  0
   -2.5707    2.5512    3.5207 H   0  0  0  0  0
   -0.6444    1.4149    4.6384 H   0  0  0  0  0
   -1.9264    0.3184    4.1611 H   0  0  0  0  0
    0.1240   -0.7503    3.6024 H   0  0  0  0  0
    0.8155    1.6723    1.9099 H   0  0  0  0  0
    1.7789    0.2074    1.9308 H   0  0  0  0  0
    2.8603    3.1510    4.4262 H   0  0  0  0  0
    1.5445    3.4571    3.3531 H   0  0  0  0  0
    5.0207    3.6780    3.6695 H   0  0  0  0  0
    6.5765    4.2776    1.8431 H   0  0  0  0  0
    3.5933    3.3252   -1.0660 H   0  0  0  0  0
    2.0061    2.7558    0.7040 H   0  0  0  0  0
    3.5114   -1.5784    2.7311 H   0  0  0  0  0
    5.6937   -2.1063    1.6778 H   0  0  0  0  0
    7.7155   -0.8036    2.2818 H   0  0  0  0  0
    7.5756    1.0053    3.9727 H   0  0  0  0  0
    5.4130    1.5265    5.0532 H   0  0  0  0  0
   -4.1199    3.5511   -0.1748 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 26  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  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279003

>  <PubChem CID>
25205186

>  <Formula>
C21H24FNO4S

>  <Molecular Weight>
405.484000

>  <IUPAC Name>
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(CCC1CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3)C(=O)O

>  <Isomeric SMILES>
C1CC(CCC1CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H24FNO4S/c22-19-12-8-17(9-13-19)15-23(28(26,27)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(24)25/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,(H,24,25)

>  <InChI Key>
DESXZXZGHZRVNQ-UHFFFAOYSA-N

