
 SCHEMBL1615515

 46 48  0  0  0  0  0  0  0  0999 V2000
    5.0919    3.2759   -2.5360 C   0  0  0  0  0
    3.8611    2.6978   -2.8532 C   0  0  0  0  0
    3.3237    1.7002   -2.0367 C   0  0  0  0  0
    4.0391    1.2709   -0.9138 C   0  0  0  0  0
    5.2547    1.8754   -0.5744 C   0  0  0  0  0
    5.7837    2.8723   -1.3938 C   0  0  0  0  0
    3.3854   -0.0321    0.1224 S   0  0  0  0  0
    4.0749    0.0370    1.3946 O   0  0  0  0  0
    1.9393    0.0458    0.0562 O   0  0  0  0  0
    3.8998   -1.4579   -0.6799 N   0  0  0  0  0
    3.1943   -1.7108   -1.9651 C   0  0  0  0  0
    2.9846   -3.1683   -2.3091 C   0  0  0  0  0
    3.4722   -3.6859   -3.5192 C   0  0  0  0  0
    3.2327   -5.0156   -3.8738 C   0  0  0  0  0
    2.4726   -5.8375   -3.0357 C   0  0  0  0  0
    1.9702   -5.3269   -1.8335 C   0  0  0  0  0
    2.2337   -4.0028   -1.4678 C   0  0  0  0  0
    2.1545   -7.2378   -3.4035 C   0  0  0  0  0
    1.2970   -7.9334   -2.8963 O   0  0  0  0  0
    2.9484   -7.7061   -4.3838 O   0  0  0  0  0
    5.3804   -1.6070   -0.7577 C   0  0  0  0  0
    5.9107   -2.9588   -0.3424 C   0  0  0  0  0
    6.1570   -3.9567   -1.2931 C   0  0  0  0  0
    6.6812   -5.1843   -0.9042 C   0  0  0  0  0
    7.0018   -5.4375    0.4220 C   0  0  0  0  0
    6.7769   -4.4504    1.3794 C   0  0  0  0  0
    6.2209   -3.2225    1.0019 C   0  0  0  0  0
    6.8978   -6.1283   -1.8300 F   0  0  0  0  0
    5.5058    4.0557   -3.1721 H   0  0  0  0  0
    3.3180    3.0341   -3.7337 H   0  0  0  0  0
    2.3549    1.2717   -2.2812 H   0  0  0  0  0
    5.7949    1.5789    0.3224 H   0  0  0  0  0
    6.7316    3.3407   -1.1385 H   0  0  0  0  0
    3.7311   -1.2084   -2.7788 H   0  0  0  0  0
    2.1903   -1.2721   -1.9556 H   0  0  0  0  0
    4.0488   -3.0594   -4.1961 H   0  0  0  0  0
    3.6292   -5.3972   -4.8114 H   0  0  0  0  0
    1.3698   -5.9569   -1.1795 H   0  0  0  0  0
    1.8365   -3.6187   -0.5290 H   0  0  0  0  0
    2.6582   -8.6357   -4.4953 H   0  0  0  0  0
    5.8833   -0.8744   -0.1164 H   0  0  0  0  0
    5.7330   -1.3694   -1.7689 H   0  0  0  0  0
    5.9559   -3.7933   -2.3452 H   0  0  0  0  0
    7.4265   -6.3970    0.6984 H   0  0  0  0  0
    7.0356   -4.6339    2.4192 H   0  0  0  0  0
    6.0487   -2.4626    1.7635 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 13 36  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 16 38  1  0  0  0
 17 39  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 28  1  0  0  0
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 27 46  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1615515

>  <PubChem CID>
57422395

>  <Formula>
C21H18FNO4S

>  <Molecular Weight>
399.436000

>  <IUPAC Name>
4-[[benzenesulfonyl-[(3-fluorophenyl)methyl]amino]methyl]benzoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC(=CC=C3)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC(=CC=C3)F

>  <InChI Std. ID>
InChI=1S/C21H18FNO4S/c22-19-6-4-5-17(13-19)15-23(28(26,27)20-7-2-1-3-8-20)14-16-9-11-18(12-10-16)21(24)25/h1-13H,14-15H2,(H,24,25)

>  <InChI Key>
NWPCBYIFLHKNNO-UHFFFAOYSA-N

