
 SCHEMBL3450989

 43 46  0  0  0  0  0  0  0  0999 V2000
   -2.6193   -0.8970    0.0402 C   0  0  0  0  0
   -2.3111    0.6107   -0.0312 C   0  0  0  0  0
   -0.8463    0.5121   -0.2841 C   0  0  0  0  0
   -0.4122   -0.7602    0.0506 C   0  0  0  0  0
   -1.4208   -1.5985    0.4502 O   0  0  0  0  0
    0.9203   -1.1092    0.0183 C   0  0  0  0  0
    1.8497   -0.1442   -0.3804 C   0  0  0  0  0
    1.4138    1.1411   -0.7485 C   0  0  0  0  0
    0.0540    1.4784   -0.6952 C   0  0  0  0  0
    3.1460   -0.5785   -0.3717 O   0  0  0  0  0
    4.1716    0.3981   -0.5765 C   0  0  0  0  0
    5.5362   -0.1966   -0.3814 C   0  0  0  0  0
    5.8603   -1.5398   -0.3587 C   0  0  0  0  0
    7.5336   -1.7421   -0.0860 S   0  0  0  0  0
    7.7303   -0.0304   -0.0064 C   0  0  0  0  0
    6.6200    0.6567   -0.2070 N   0  0  0  0  0
    9.0517    0.5805    0.2227 C   0  0  0  0  0
   10.0675   -0.0541    0.9567 C   0  0  0  0  0
   11.3035    0.5683    1.1586 C   0  0  0  0  0
   11.5422    1.8353    0.6323 C   0  0  0  0  0
   10.5452    2.4844   -0.0910 C   0  0  0  0  0
    9.3091    1.8630   -0.2891 C   0  0  0  0  0
   -2.5786    1.3441    1.2856 C   0  0  0  0  0
   -4.0441    1.4089    1.6017 C   0  0  0  0  0
   -4.9651    1.0624    0.8826 O   0  0  0  0  0
   -4.2746    1.9226    2.8231 O   0  0  0  0  0
   -3.4275   -1.1455    0.7350 H   0  0  0  0  0
   -2.9017   -1.2830   -0.9489 H   0  0  0  0  0
   -2.8528    1.0725   -0.8643 H   0  0  0  0  0
    1.2362   -2.1057    0.3053 H   0  0  0  0  0
    2.1117    1.9067   -1.0733 H   0  0  0  0  0
   -0.2753    2.4796   -0.9566 H   0  0  0  0  0
    4.0530    1.2204    0.1401 H   0  0  0  0  0
    4.1110    0.7864   -1.6000 H   0  0  0  0  0
    5.2002   -2.3875   -0.4782 H   0  0  0  0  0
    9.9103   -1.0362    1.3969 H   0  0  0  0  0
   12.0769    0.0635    1.7320 H   0  0  0  0  0
   12.5027    2.3186    0.7905 H   0  0  0  0  0
   10.7251    3.4753   -0.4995 H   0  0  0  0  0
    8.5380    2.3862   -0.8529 H   0  0  0  0  0
   -2.2054    2.3736    1.2206 H   0  0  0  0  0
   -2.0662    0.8461    2.1196 H   0  0  0  0  0
   -5.2499    1.9042    2.9213 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3450989

>  <PubChem CID>
23111759

>  <Formula>
C20H17NO4S

>  <Molecular Weight>
367.419000

>  <IUPAC Name>
2-[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C2=C(O1)C=C(C=C2)OCC3=CSC(=N3)C4=CC=CC=C4)CC(=O)O

>  <Isomeric SMILES>
C1C(C2=C(O1)C=C(C=C2)OCC3=CSC(=N3)C4=CC=CC=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H17NO4S/c22-19(23)8-14-10-25-18-9-16(6-7-17(14)18)24-11-15-12-26-20(21-15)13-4-2-1-3-5-13/h1-7,9,12,14H,8,10-11H2,(H,22,23)

>  <InChI Key>
BNZSYMKLXOOXNY-UHFFFAOYSA-N

