
 CHEMBL508388

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.9823   -1.6972   -4.0873 C   0  0  0  0  0
    1.6681   -1.6070   -3.6450 C   0  0  0  0  0
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    4.0115   -1.2482   -3.2686 C   0  0  0  0  0
    2.1163   -0.0094   -0.2750 N   0  0  0  0  0
    2.8372    1.2342    0.0532 C   0  0  0  0  0
    2.1732    2.4616   -0.5872 C   0  0  0  0  0
    2.9290    3.6449   -0.2893 O   0  0  0  0  0
    3.8983    3.9453   -1.2062 C   0  0  0  0  0
    5.1670    4.2295   -0.7044 C   0  0  0  0  0
    6.2012    4.5882   -1.5718 C   0  0  0  0  0
    5.9691    4.6796   -2.9500 C   0  0  0  0  0
    4.6824    4.4221   -3.4410 C   0  0  0  0  0
    3.6489    4.0654   -2.5718 C   0  0  0  0  0
    7.0694    5.1087   -3.8878 C   0  0  0  0  0
    7.0807    6.6259   -4.0767 C   0  0  0  0  0
    8.1658    7.0542   -5.0552 C   0  0  0  0  0
    8.1530    8.5448   -5.2282 C   0  0  0  0  0
    7.4859    9.1712   -6.0331 O   0  0  0  0  0
    8.9497    9.1778   -4.3475 O   0  0  0  0  0
    1.0093   -0.3220    0.4610 C   0  0  0  0  0
    0.1870   -1.3517    0.3548 N   0  0  0  0  0
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   -2.6726   -1.4103    2.7520 C   0  0  0  0  0
   -2.3461   -0.2226    3.4203 C   0  0  0  0  0
   -1.2177    0.5271    3.0655 C   0  0  0  0  0
   -0.4631    0.0153    2.0175 C   0  0  0  0  0
    0.6675    0.5450    1.4766 O   0  0  0  0  0
    3.2034   -2.1250   -5.0611 H   0  0  0  0  0
    0.8549   -1.9627   -4.2722 H   0  0  0  0  0
    0.3419   -0.9979   -2.0893 H   0  0  0  0  0
    4.5650   -0.4071   -1.3921 H   0  0  0  0  0
    5.0438   -1.3302   -3.5982 H   0  0  0  0  0
    3.8914    1.1949   -0.2405 H   0  0  0  0  0
    2.8953    1.3792    1.1412 H   0  0  0  0  0
    1.1784    2.6135   -0.1536 H   0  0  0  0  0
    2.0131    2.3109   -1.6599 H   0  0  0  0  0
    5.3522    4.1754    0.3649 H   0  0  0  0  0
    7.1848    4.8080   -1.1632 H   0  0  0  0  0
    4.4711    4.5163   -4.5040 H   0  0  0  0  0
    2.6526    3.9155   -2.9761 H   0  0  0  0  0
    6.9382    4.6061   -4.8545 H   0  0  0  0  0
    8.0369    4.7676   -3.4983 H   0  0  0  0  0
    7.2361    7.1231   -3.1103 H   0  0  0  0  0
    6.1032    6.9689   -4.4406 H   0  0  0  0  0
    8.0133    6.5984   -6.0402 H   0  0  0  0  0
    9.1588    6.7398   -4.7143 H   0  0  0  0  0
    8.8237   10.1283   -4.5519 H   0  0  0  0  0
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   -3.5560   -1.9704    3.0528 H   0  0  0  0  0
   -2.9824    0.1253    4.2323 H   0  0  0  0  0
   -0.9489    1.4470    3.5687 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7 23  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
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 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL508388

>  <PubChem CID>
25158161

>  <Formula>
C25H24N2O4

>  <Molecular Weight>
416.477000

>  <IUPAC Name>
4-[4-[2-[N-(1,3-benzoxazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)N(CCOC2=CC=C(C=C2)CCCC(=O)O)C3=NC4=CC=CC=C4O3

>  <Isomeric SMILES>
C1=CC=C(C=C1)N(CCOC2=CC=C(C=C2)CCCC(=O)O)C3=NC4=CC=CC=C4O3

>  <InChI Std. ID>
InChI=1S/C25H24N2O4/c28-24(29)12-6-7-19-13-15-21(16-14-19)30-18-17-27(20-8-2-1-3-9-20)25-26-22-10-4-5-11-23(22)31-25/h1-5,8-11,13-16H,6-7,12,17-18H2,(H,28,29)

>  <InChI Key>
AWCKICVHNDPCIF-UHFFFAOYSA-N

