
 CHEMBL604333

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.0012   -1.3154    2.8110 C   0  0  0  0  0
    3.1580   -1.2025    1.7997 C   0  0  0  0  0
    3.6545   -2.6238    1.4537 C   0  0  0  0  0
    2.6509   -0.5726    0.4560 C   0  0  0  0  0
    2.0308    0.8087    0.5171 C   0  0  0  0  0
    0.6583    0.9658    0.7673 C   0  0  0  0  0
    0.0667    2.2394    0.7981 C   0  0  0  0  0
    0.8696    3.3647    0.5627 C   0  0  0  0  0
    2.2326    3.2191    0.3064 C   0  0  0  0  0
    2.8098    1.9491    0.2856 C   0  0  0  0  0
   -1.4074    2.4097    1.0724 C   0  0  0  0  0
   -1.6469    3.1782    2.1714 F   0  0  0  0  0
   -2.0650    3.0134    0.0439 F   0  0  0  0  0
   -2.0610    1.2341    1.2929 F   0  0  0  0  0
    4.2714   -0.3767    2.3332 N   0  0  0  0  0
    4.8776   -0.8605    3.5963 C   0  0  0  0  0
    6.0751    0.0425    3.9881 C   0  0  0  0  0
    6.7989   -0.4668    5.2189 C   0  0  0  0  0
    7.9040   -1.3294    5.0942 C   0  0  0  0  0
    8.5788   -1.7788    6.2265 C   0  0  0  0  0
    8.1818   -1.3885    7.4982 C   0  0  0  0  0
    7.0764   -0.5526    7.6389 C   0  0  0  0  0
    6.3720   -0.1055    6.5109 C   0  0  0  0  0
    5.2895    0.7313    6.6017 O   0  0  0  0  0
    4.7149    0.8335    7.8967 C   0  0  0  0  0
    5.5841    0.6180    9.1328 C   0  0  0  0  0
    5.2772    1.0152   10.2523 O   0  0  0  0  0
    6.7016   -0.1388    8.9185 N   0  0  0  0  0
    9.6556   -2.6096    6.1261 O   0  0  0  0  0
    6.9750    0.1064    2.8699 O   0  0  0  0  0
    1.6941   -0.3337    3.1881 H   0  0  0  0  0
    2.2756   -1.9273    3.6773 H   0  0  0  0  0
    1.1253   -1.7890    2.3531 H   0  0  0  0  0
    3.9316   -3.1974    2.3441 H   0  0  0  0  0
    4.5240   -2.5899    0.7870 H   0  0  0  0  0
    2.8713   -3.1972    0.9432 H   0  0  0  0  0
    1.9121   -1.2452   -0.0034 H   0  0  0  0  0
    3.4809   -0.5433   -0.2652 H   0  0  0  0  0
    0.0376    0.0853    0.9329 H   0  0  0  0  0
    0.4304    4.3614    0.5724 H   0  0  0  0  0
    2.8457    4.0967    0.1143 H   0  0  0  0  0
    3.8728    1.8530    0.0716 H   0  0  0  0  0
    3.9097    0.5674    2.4991 H   0  0  0  0  0
    5.2566   -1.8778    3.4516 H   0  0  0  0  0
    4.1460   -0.8740    4.4102 H   0  0  0  0  0
    5.7339    1.0709    4.1556 H   0  0  0  0  0
    8.2354   -1.6298    4.1029 H   0  0  0  0  0
    8.7373   -1.7417    8.3614 H   0  0  0  0  0
    4.2882    1.8394    7.9740 H   0  0  0  0  0
    3.8863    0.1173    7.9540 H   0  0  0  0  0
    7.2646   -0.3693    9.7267 H   0  0  0  0  0
    9.8473   -2.7560    5.1842 H   0  0  0  0  0
    6.3830    0.1001    2.0904 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 15  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 30  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 28  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL604333

>  <PubChem CID>
46232856

>  <Formula>
C21H23F3N2O4

>  <Molecular Weight>
424.420000

>  <IUPAC Name>
6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(CC1=CC(=CC=C1)C(F)(F)F)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O

>  <Isomeric SMILES>
CC(C)(CC1=CC(=CC=C1)C(F)(F)F)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O

>  <InChI Std. ID>
InChI=1S/C21H23F3N2O4/c1-20(2,9-12-4-3-5-13(6-12)21(22,23)24)25-10-17(28)15-7-14(27)8-16-19(15)30-11-18(29)26-16/h3-8,17,25,27-28H,9-11H2,1-2H3,(H,26,29)

>  <InChI Key>
AOBQGHZAKUAZSB-UHFFFAOYSA-N

