
 CHEMBL272491

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.9892   -1.0332   -0.7718 C   0  0  0  0  0
    2.0111   -0.0732   -0.0565 C   0  0  0  0  0
    2.0853    1.2935   -0.7595 C   0  0  0  0  0
    0.5907   -0.6453   -0.2155 C   0  0  0  0  0
    2.4416    0.0425    1.4312 C   0  0  0  0  0
    1.7597    1.1782    2.2253 C   0  0  0  0  0
    2.2807    2.2817    2.3621 O   0  0  0  0  0
    0.5513    0.8334    2.7818 N   0  0  0  0  0
   -0.1631    1.6919    3.6979 C   0  0  0  0  0
   -1.5482    2.0293    3.2237 C   0  0  0  0  0
   -2.4899    1.0310    2.9985 C   0  0  0  0  0
   -3.7925    1.3335    2.5989 C   0  0  0  0  0
   -4.2292    2.6647    2.4400 C   0  0  0  0  0
   -3.2746    3.6675    2.6790 C   0  0  0  0  0
   -1.9530    3.3572    3.0471 C   0  0  0  0  0
   -5.6486    2.9537    2.0862 C   0  0  0  0  0
   -6.0901    3.9709    1.2102 C   0  0  0  0  0
   -7.4516    4.1148    0.8994 C   0  0  0  0  0
   -8.4142    3.2912    1.4652 C   0  0  0  0  0
   -8.0206    2.3085    2.3597 C   0  0  0  0  0
   -6.6637    2.1502    2.6655 C   0  0  0  0  0
   -7.8601    5.0445    0.0215 F   0  0  0  0  0
   -5.1898    4.9032    0.5180 C   0  0  0  0  0
   -4.2834    4.5706   -0.2260 O   0  0  0  0  0
   -5.5449    6.1677    0.8573 O   0  0  0  0  0
   -4.8681    7.1883    0.1243 C   0  0  0  0  0
   -2.1568   -0.2554    3.1847 F   0  0  0  0  0
    2.2257   -1.2079    2.1009 O   0  0  0  0  0
    2.9781   -2.0308   -0.3192 H   0  0  0  0  0
    4.0174   -0.6560   -0.7228 H   0  0  0  0  0
    2.7316   -1.1480   -1.8309 H   0  0  0  0  0
    3.0732    1.7502   -0.6338 H   0  0  0  0  0
    1.3372    1.9897   -0.3655 H   0  0  0  0  0
    1.8999    1.1946   -1.8354 H   0  0  0  0  0
    0.4982   -1.6345    0.2459 H   0  0  0  0  0
    0.3315   -0.7577   -1.2751 H   0  0  0  0  0
   -0.1616    0.0103    0.2332 H   0  0  0  0  0
    3.5206    0.2398    1.4833 H   0  0  0  0  0
    0.2293   -0.1218    2.6553 H   0  0  0  0  0
    0.4138    2.6035    3.8873 H   0  0  0  0  0
   -0.2315    1.1576    4.6530 H   0  0  0  0  0
   -4.4635    0.4967    2.4226 H   0  0  0  0  0
   -3.5360    4.7203    2.5944 H   0  0  0  0  0
   -1.2462    4.1705    3.2061 H   0  0  0  0  0
   -9.4588    3.4235    1.2018 H   0  0  0  0  0
   -8.7616    1.6575    2.8176 H   0  0  0  0  0
   -6.4040    1.3723    3.3839 H   0  0  0  0  0
   -3.7916    7.1504    0.3121 H   0  0  0  0  0
   -5.2483    8.1556    0.4658 H   0  0  0  0  0
   -5.0818    7.0947   -0.9455 H   0  0  0  0  0
    2.6858   -1.1436    2.9570 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272491

>  <PubChem CID>
44455145

>  <Formula>
C21H23F2NO4

>  <Molecular Weight>
391.415000

>  <IUPAC Name>
methyl 2-fluoro-6-[3-fluoro-4-[[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]phenyl]benzoate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(C(=O)NCC1=C(C=C(C=C1)C2=C(C(=CC=C2)F)C(=O)OC)F)O

>  <Isomeric SMILES>
CC(C)(C)[C@@H](C(=O)NCC1=C(C=C(C=C1)C2=C(C(=CC=C2)F)C(=O)OC)F)O

>  <InChI Std. ID>
InChI=1S/C21H23F2NO4/c1-21(2,3)18(25)19(26)24-11-13-9-8-12(10-16(13)23)14-6-5-7-15(22)17(14)20(27)28-4/h5-10,18,25H,11H2,1-4H3,(H,24,26)/t18-/m1/s1

>  <InChI Key>
AWARRHATTAOZIW-GOSISDBHSA-N

