
 CHEMBL3980036

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8988   -1.1492    4.5250 C   0  0  0  0  0
    1.6466   -2.1062    3.8432 C   0  0  0  0  0
    2.6297   -1.7080    2.9361 C   0  0  0  0  0
    2.8677   -0.3472    2.6897 C   0  0  0  0  0
    2.1132    0.6057    3.3898 C   0  0  0  0  0
    1.1321    0.2059    4.2994 C   0  0  0  0  0
    3.9789    0.1035    1.7675 C   0  0  0  0  0
    4.1609   -0.8433    0.7121 O   0  0  0  0  0
    5.4130   -0.8712    0.1627 C   0  0  0  0  0
    6.2573    0.2289    0.0445 C   0  0  0  0  0
    7.5159    0.0721   -0.5333 C   0  0  0  0  0
    7.9218   -1.1781   -1.0099 C   0  0  0  0  0
    7.0796   -2.2995   -0.9257 C   0  0  0  0  0
    5.8177   -2.1141   -0.3324 C   0  0  0  0  0
    7.4886   -3.6163   -1.4593 C   0  0  0  0  0
    6.5652   -4.4462   -2.1128 C   0  0  0  0  0
    6.9386   -5.6863   -2.6416 C   0  0  0  0  0
    8.2549   -6.1262   -2.5568 C   0  0  0  0  0
    9.1849   -5.3236   -1.8979 C   0  0  0  0  0
    8.8066   -4.0895   -1.3506 C   0  0  0  0  0
    8.7531   -7.2864   -3.0828 O   0  0  0  0  0
    7.8521   -8.1513   -3.7812 C   0  0  0  0  0
    7.6460   -7.6857   -5.2260 C   0  0  0  0  0
    6.6276   -8.5331   -5.9843 C   0  0  0  0  0
    5.2083   -8.2954   -5.5371 C   0  0  0  0  0
    4.8137   -7.5335   -4.6706 O   0  0  0  0  0
    4.3341   -9.0548   -6.2251 O   0  0  0  0  0
    0.1379   -1.4599    5.2358 H   0  0  0  0  0
    1.4707   -3.1639    4.0206 H   0  0  0  0  0
    3.2138   -2.4688    2.4216 H   0  0  0  0  0
    2.2892    1.6678    3.2355 H   0  0  0  0  0
    0.5538    0.9526    4.8371 H   0  0  0  0  0
    4.8855    0.2066    2.3776 H   0  0  0  0  0
    3.7194    1.0704    1.3202 H   0  0  0  0  0
    5.9553    1.2154    0.3797 H   0  0  0  0  0
    8.1816    0.9265   -0.6256 H   0  0  0  0  0
    8.9017   -1.2607   -1.4755 H   0  0  0  0  0
    5.1312   -2.9524   -0.2307 H   0  0  0  0  0
    5.5313   -4.1314   -2.2423 H   0  0  0  0  0
    6.1651   -6.2658   -3.1291 H   0  0  0  0  0
   10.2164   -5.6554   -1.8104 H   0  0  0  0  0
    9.5620   -3.5028   -0.8330 H   0  0  0  0  0
    6.9207   -8.2937   -3.2231 H   0  0  0  0  0
    8.3324   -9.1373   -3.8024 H   0  0  0  0  0
    8.6128   -7.7375   -5.7435 H   0  0  0  0  0
    7.3560   -6.6299   -5.2599 H   0  0  0  0  0
    6.8605   -9.5967   -5.8717 H   0  0  0  0  0
    6.6802   -8.2719   -7.0475 H   0  0  0  0  0
    3.4594   -8.8080   -5.8558 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
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 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3980036

>  <PubChem CID>
134152845

>  <Formula>
C23H22O4

>  <Molecular Weight>
362.425000

>  <IUPAC Name>
4-[4-(3-phenylmethoxyphenyl)phenoxy]butanoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CC=C(C=C3)OCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CC=C(C=C3)OCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H22O4/c24-23(25)10-5-15-26-21-13-11-19(12-14-21)20-8-4-9-22(16-20)27-17-18-6-2-1-3-7-18/h1-4,6-9,11-14,16H,5,10,15,17H2,(H,24,25)

>  <InChI Key>
AUGWGYBCOXUNBR-UHFFFAOYSA-N

