
 CHEMBL206572

 45 47  0  0  0  0  0  0  0  0999 V2000
    5.0939    0.5269    4.9204 C   0  0  0  0  0
    5.8389   -0.1992    3.9906 C   0  0  0  0  0
    5.4470   -0.2293    2.6512 C   0  0  0  0  0
    4.2925    0.4482    2.2494 C   0  0  0  0  0
    3.5630    1.1955    3.1752 C   0  0  0  0  0
    3.9604    1.2300    4.5121 C   0  0  0  0  0
    3.8543    0.4878    0.9452 O   0  0  0  0  0
    3.8912   -0.6749    0.2092 C   0  0  0  0  0
    4.2790   -0.5560   -1.1247 C   0  0  0  0  0
    4.3068   -1.6828   -1.9445 C   0  0  0  0  0
    3.9411   -2.9287   -1.4318 C   0  0  0  0  0
    3.5353   -3.0606   -0.0955 C   0  0  0  0  0
    3.4918   -1.9155    0.7160 C   0  0  0  0  0
    3.1168   -4.4031    0.4572 C   0  0  0  0  0
    1.6644   -4.5459    0.4476 N   0  0  0  0  0
    0.9864   -4.8748   -0.7300 C   0  0  0  0  0
   -0.3504   -4.4730   -0.8676 C   0  0  0  0  0
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   -0.5427   -5.6001   -2.9993 C   0  0  0  0  0
    0.7708   -6.0448   -2.8599 C   0  0  0  0  0
    1.5180   -5.7000   -1.7265 C   0  0  0  0  0
   -1.4917   -6.0426   -4.4364 S   0  0  0  0  0
   -2.2658   -7.5529   -3.7870 C   0  0  0  0  0
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    6.7298   -0.7353    4.3073 H   0  0  0  0  0
    6.0476   -0.7779    1.9312 H   0  0  0  0  0
    2.6845    1.7488    2.8545 H   0  0  0  0  0
    3.3891    1.8084    5.2335 H   0  0  0  0  0
    4.5577    0.4148   -1.5252 H   0  0  0  0  0
    4.6057   -1.5898   -2.9854 H   0  0  0  0  0
    3.9594   -3.7959   -2.0882 H   0  0  0  0  0
    3.1457   -1.9955    1.7436 H   0  0  0  0  0
    3.4554   -4.4674    1.4992 H   0  0  0  0  0
    3.6342   -5.2219   -0.0540 H   0  0  0  0  0
    1.2220   -3.7617    0.9210 H   0  0  0  0  0
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   -2.1290   -4.4601   -2.0757 H   0  0  0  0  0
    1.2259   -6.6707   -3.6235 H   0  0  0  0  0
    2.5222   -6.1022   -1.6452 H   0  0  0  0  0
   -2.8746   -7.3300   -2.9047 H   0  0  0  0  0
   -1.5076   -8.2854   -3.4911 H   0  0  0  0  0
   -3.2150   -9.3206   -6.2701 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
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 15 16  1  0  0  0
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 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL206572

>  <PubChem CID>
44409697

>  <Formula>
C21H19NO3S

>  <Molecular Weight>
365.447000

>  <IUPAC Name>
2-[4-[(3-phenoxyphenyl)methylamino]phenyl]sulfanylacetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)SCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)SCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H19NO3S/c23-21(24)15-26-20-11-9-17(10-12-20)22-14-16-5-4-8-19(13-16)25-18-6-2-1-3-7-18/h1-13,22H,14-15H2,(H,23,24)

>  <InChI Key>
ANFRWUOYNBBTSG-UHFFFAOYSA-N

