
 CHEMBL3930697

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.2089    1.2297    0.7349 C   0  0  0  0  0
    2.8148    1.4961    2.1442 C   0  0  0  0  0
    2.6357    2.7294    2.7529 C   0  0  0  0  0
    2.1729    2.5060    4.3926 S   0  0  0  0  0
    2.2405    0.8120    4.1663 C   0  0  0  0  0
    2.5854    0.4031    2.9668 N   0  0  0  0  0
    2.7827    4.1047    2.1859 C   0  0  0  0  0
    4.2331    4.5841    2.2144 C   0  0  0  0  0
    4.3118    5.9465    1.7637 O   0  0  0  0  0
    4.3462    6.1377    0.4153 C   0  0  0  0  0
    4.3644    5.2180   -0.3936 O   0  0  0  0  0
    4.3314    7.4784    0.0872 N   0  0  0  0  0
    4.2605    8.5081    1.1256 C   0  0  0  0  0
    4.3278    9.9359    0.5948 C   0  0  0  0  0
    3.3683   10.0873   -0.5539 C   0  0  0  0  0
    2.5679   11.2190   -0.6810 C   0  0  0  0  0
    1.6998   11.3534   -1.7503 C   0  0  0  0  0
    1.6492   10.3520   -2.7198 C   0  0  0  0  0
    2.4622    9.1971   -2.6445 C   0  0  0  0  0
    3.3177    9.0571   -1.5273 C   0  0  0  0  0
    4.2636    7.8877   -1.3195 C   0  0  0  0  0
    2.3917    8.2356   -3.7680 C   0  0  0  0  0
    1.8995    6.9211   -3.6322 C   0  0  0  0  0
    1.8059    6.0896   -4.7561 C   0  0  0  0  0
    2.1873    6.5496   -6.0185 C   0  0  0  0  0
    2.6621    7.8506   -6.1815 C   0  0  0  0  0
    2.7805    8.6728   -5.0533 C   0  0  0  0  0
    3.0395    8.3665   -7.5476 C   0  0  0  0  0
    4.4983    8.1888   -7.8599 C   0  0  0  0  0
    5.4035    8.9449   -7.5466 O   0  0  0  0  0
    4.7588    7.0518   -8.5366 O   0  0  0  0  0
    1.4798    6.5398   -2.3817 O   0  0  0  0  0
    1.5380    5.1429   -2.1049 C   0  0  0  0  0
    2.6265   12.1927    0.2380 F   0  0  0  0  0
    3.6066    2.1238    0.2458 H   0  0  0  0  0
    2.3427    0.8821    0.1639 H   0  0  0  0  0
    3.9811    0.4554    0.6978 H   0  0  0  0  0
    2.0118    0.1218    4.9679 H   0  0  0  0  0
    2.1526    4.8217    2.7285 H   0  0  0  0  0
    2.4019    4.1203    1.1577 H   0  0  0  0  0
    4.8970    3.9384    1.6265 H   0  0  0  0  0
    4.6167    4.5714    3.2413 H   0  0  0  0  0
    5.0674    8.3383    1.8482 H   0  0  0  0  0
    3.3117    8.3566    1.6574 H   0  0  0  0  0
    5.3390   10.1658    0.2378 H   0  0  0  0  0
    4.0971   10.6343    1.4068 H   0  0  0  0  0
    1.0741   12.2358   -1.8309 H   0  0  0  0  0
    0.9650   10.4764   -3.5587 H   0  0  0  0  0
    4.0150    7.0271   -1.9409 H   0  0  0  0  0
    5.2736    8.2042   -1.6094 H   0  0  0  0  0
    1.4099    5.0816   -4.6818 H   0  0  0  0  0
    2.0935    5.8848   -6.8761 H   0  0  0  0  0
    3.1669    9.6860   -5.1737 H   0  0  0  0  0
    2.8004    9.4329   -7.6341 H   0  0  0  0  0
    2.4382    7.8779   -8.3250 H   0  0  0  0  0
    5.7338    7.0551   -8.6373 H   0  0  0  0  0
    1.4532    5.0142   -1.0223 H   0  0  0  0  0
    2.4906    4.7046   -2.4214 H   0  0  0  0  0
    0.6947    4.6227   -2.5685 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 33 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3930697

>  <PubChem CID>
89649200

>  <Formula>
C25H25FN2O5S

>  <Molecular Weight>
484.542000

>  <IUPAC Name>
2-[3-[5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(SC=N1)CCOC(=O)N2CCC3=C(C=CC(=C3C2)C4=C(C=CC(=C4)CC(=O)O)OC)F

>  <Isomeric SMILES>
CC1=C(SC=N1)CCOC(=O)N2CCC3=C(C=CC(=C3C2)C4=C(C=CC(=C4)CC(=O)O)OC)F

>  <InChI Std. ID>
InChI=1S/C25H25FN2O5S/c1-15-23(34-14-27-15)8-10-33-25(31)28-9-7-18-20(13-28)17(4-5-21(18)26)19-11-16(12-24(29)30)3-6-22(19)32-2/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,29,30)

>  <InChI Key>
ARVVNDAOVSFXKG-UHFFFAOYSA-N

