
 CHEMBL2048627

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.0575   -0.2272    0.6319 C   0  0  0  0  0
    2.4861   -0.3013    0.1555 C   0  0  0  0  0
    3.1746    0.9090   -0.0532 C   0  0  0  0  0
    4.4936    0.9279   -0.5019 C   0  0  0  0  0
    5.1567   -0.2801   -0.6815 C   0  0  0  0  0
    4.4800   -1.5057   -0.5522 C   0  0  0  0  0
    3.1211   -1.5317   -0.1440 C   0  0  0  0  0
    2.3836   -2.8123   -0.1058 C   0  0  0  0  0
    2.7588   -3.8436    0.7710 C   0  0  0  0  0
    2.1677   -5.1156    0.6997 C   0  0  0  0  0
    1.1248   -5.3258   -0.2115 C   0  0  0  0  0
    0.7075   -4.3010   -1.0579 C   0  0  0  0  0
    1.3446   -3.0613   -1.0169 C   0  0  0  0  0
    2.6759   -6.2401    1.5712 C   0  0  0  0  0
    1.8280   -6.4246    2.7400 N   0  0  0  0  0
    0.6966   -7.2411    2.7037 C   0  0  0  0  0
   -0.3097   -7.0275    3.6531 C   0  0  0  0  0
   -1.4353   -7.8467    3.7015 C   0  0  0  0  0
   -1.5919   -8.9191    2.8252 C   0  0  0  0  0
   -0.5694   -9.1768    1.9100 C   0  0  0  0  0
    0.5652   -8.3557    1.8654 C   0  0  0  0  0
   -2.8028   -9.8077    2.9034 C   0  0  0  0  0
   -2.5960  -10.9475    3.8894 C   0  0  0  0  0
   -3.8164  -11.8156    3.9226 C   0  0  0  0  0
   -4.7894  -11.6691    4.6404 O   0  0  0  0  0
   -3.7761  -12.8060    3.0112 O   0  0  0  0  0
   -2.3766   -7.5965    4.6231 F   0  0  0  0  0
    5.2499   -2.7624   -0.8830 C   0  0  0  0  0
    4.9890    2.1711   -0.7845 O   0  0  0  0  0
    6.2493    2.2819   -1.4570 C   0  0  0  0  0
    6.1094    2.3364   -3.0078 C   0  0  0  0  0
    5.3071    1.1609   -3.6030 C   0  0  0  0  0
    5.1600    1.2142   -5.1187 C   0  0  0  0  0
    6.7447    1.2010   -5.9138 S   0  0  0  0  0
    6.5530    1.5179   -7.3147 O   0  0  0  0  0
    7.4393   -0.0082   -5.5120 O   0  0  0  0  0
    7.5420    2.5803   -5.1314 C   0  0  0  0  0
    7.5253    2.4390   -3.6149 C   0  0  0  0  0
    5.4059    3.5356   -3.3601 O   0  0  0  0  0
    0.8328   -1.0305    1.3406 H   0  0  0  0  0
    0.3709   -0.2842   -0.2181 H   0  0  0  0  0
    0.8692    0.7143    1.1601 H   0  0  0  0  0
    2.6646    1.8561    0.1154 H   0  0  0  0  0
    6.1967   -0.3152   -0.9854 H   0  0  0  0  0
    3.5594   -3.6642    1.4871 H   0  0  0  0  0
    0.6365   -6.2952   -0.2753 H   0  0  0  0  0
   -0.0973   -4.4748   -1.7676 H   0  0  0  0  0
    1.0385   -2.2884   -1.7192 H   0  0  0  0  0
    3.6813   -5.9848    1.9294 H   0  0  0  0  0
    2.8189   -7.1480    0.9764 H   0  0  0  0  0
    1.6453   -5.5377    3.2039 H   0  0  0  0  0
   -0.2339   -6.2157    4.3698 H   0  0  0  0  0
   -0.6365  -10.0251    1.2321 H   0  0  0  0  0
    1.3450   -8.6226    1.1591 H   0  0  0  0  0
   -3.0311  -10.2024    1.9046 H   0  0  0  0  0
   -3.6808   -9.2119    3.1854 H   0  0  0  0  0
   -2.4121  -10.5761    4.9044 H   0  0  0  0  0
   -1.7258  -11.5606    3.6251 H   0  0  0  0  0
   -4.6286  -13.2748    3.1352 H   0  0  0  0  0
    4.6662   -3.4243   -1.5302 H   0  0  0  0  0
    5.5300   -3.2877    0.0348 H   0  0  0  0  0
    6.1723   -2.5330   -1.4281 H   0  0  0  0  0
    6.9746    1.5334   -1.1248 H   0  0  0  0  0
    6.6571    3.2448   -1.1228 H   0  0  0  0  0
    4.2885    1.1599   -3.1996 H   0  0  0  0  0
    5.7830    0.2133   -3.3289 H   0  0  0  0  0
    4.6092    0.3406   -5.4815 H   0  0  0  0  0
    4.6283    2.1130   -5.4449 H   0  0  0  0  0
    8.5708    2.6089   -5.5037 H   0  0  0  0  0
    7.0318    3.4903   -5.4605 H   0  0  0  0  0
    8.1101    1.5571   -3.3241 H   0  0  0  0  0
    8.0374    3.3160   -3.1989 H   0  0  0  0  0
    4.6434    3.6059   -2.7511 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 28  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 45  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 38  1  0  0  0
 31 32  1  0  0  0
 31 39  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
 34 37  1  0  0  0
 34 36  2  0  0  0
 34 35  2  0  0  0
 37 38  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
 39 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048627

>  <PubChem CID>
12002201

>  <Formula>
C30H34FNO6S

>  <Molecular Weight>
555.661000

>  <IUPAC Name>
3-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F)C)OCC4(CCS(=O)(=O)CC4)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F)C)OCC4(CCS(=O)(=O)CC4)O

>  <InChI Std. ID>
InChI=1S/C30H34FNO6S/c1-20-14-26(38-19-30(35)10-12-39(36,37)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-32-25-8-6-23(27(31)17-25)7-9-28(33)34/h3-6,8,14-17,32,35H,7,9-13,18-19H2,1-2H3,(H,33,34)

>  <InChI Key>
AFHOJMBCVQFAGV-UHFFFAOYSA-N

