
 CHEMBL2182044

 62 66  0  0  0  0  0  0  0  0999 V2000
    3.9564   -1.2803   -0.3776 C   0  0  0  0  0
    4.0862   -0.1999   -1.4514 C   0  0  0  0  0
    2.7735    0.0063   -2.1987 C   0  0  0  0  0
    2.2522   -1.0342   -2.9869 C   0  0  0  0  0
    1.0566   -0.8738   -3.6911 C   0  0  0  0  0
    0.3676    0.3373   -3.6267 C   0  0  0  0  0
    0.8724    1.3804   -2.8621 C   0  0  0  0  0
    2.0661    1.2191   -2.1511 C   0  0  0  0  0
    4.4832    1.0336   -0.8217 O   0  0  0  0  0
    5.8159    1.2319   -0.6597 C   0  0  0  0  0
    6.6647    0.3936   -0.9055 O   0  0  0  0  0
    5.9842    2.5151   -0.2385 N   0  0  0  0  0
    7.1486    3.2442   -0.0655 C   0  0  0  0  0
    7.2975    4.6236    0.0990 C   0  0  0  0  0
    8.6355    4.9105    0.2441 N   0  0  0  0  0
    9.3218    3.7891    0.1742 N   0  0  0  0  0
    8.4494    2.7807   -0.0096 N   0  0  0  0  0
    8.9957    1.4494   -0.0376 C   0  0  0  0  0
    6.3177    5.7152    0.0897 C   0  0  0  0  0
    4.9419    5.5760   -0.0994 C   0  0  0  0  0
    4.0793    6.6788   -0.1371 C   0  0  0  0  0
    4.5436    7.9908    0.0305 C   0  0  0  0  0
    5.9224    8.1381    0.2364 C   0  0  0  0  0
    6.7869    7.0304    0.2591 C   0  0  0  0  0
    3.6201    9.1504   -0.0126 C   0  0  0  0  0
    2.2865    9.0439    0.4119 C   0  0  0  0  0
    1.4039   10.1306    0.3448 C   0  0  0  0  0
    1.8119   11.3922   -0.1153 C   0  0  0  0  0
    3.1507   11.5043   -0.5173 C   0  0  0  0  0
    4.0280   10.4077   -0.4845 C   0  0  0  0  0
    0.8243   12.5624   -0.1450 C   0  0  0  0  0
    1.0142   13.7033   -1.1454 C   0  0  0  0  0
   -0.0514   12.6842   -1.3936 C   0  0  0  0  0
    0.2142   12.9314    1.1732 C   0  0  0  0  0
    0.7084   13.7113    1.9693 O   0  0  0  0  0
   -0.9627   12.3152    1.4180 O   0  0  0  0  0
    4.3634    4.3791   -0.2611 F   0  0  0  0  0
    4.8914   -1.3912    0.1809 H   0  0  0  0  0
    3.7035   -2.2545   -0.8090 H   0  0  0  0  0
    3.1819   -1.0176    0.3516 H   0  0  0  0  0
    4.8367   -0.4907   -2.1977 H   0  0  0  0  0
    2.7777   -1.9842   -3.0618 H   0  0  0  0  0
    0.6652   -1.6894   -4.2907 H   0  0  0  0  0
   -0.5609    0.4629   -4.1778 H   0  0  0  0  0
    0.3405    2.3286   -2.8151 H   0  0  0  0  0
    2.4338    2.0562   -1.5634 H   0  0  0  0  0
    5.1086    3.0224   -0.1959 H   0  0  0  0  0
    8.4651    0.8287    0.6869 H   0  0  0  0  0
   10.0521    1.4829    0.2462 H   0  0  0  0  0
    8.9282    1.0660   -1.0577 H   0  0  0  0  0
    3.0264    6.4773   -0.3187 H   0  0  0  0  0
    6.3589    9.1238    0.3923 H   0  0  0  0  0
    7.8504    7.2205    0.4110 H   0  0  0  0  0
    1.9039    8.1101    0.8178 H   0  0  0  0  0
    0.3761    9.9858    0.6757 H   0  0  0  0  0
    3.5351   12.4576   -0.8717 H   0  0  0  0  0
    5.0415   10.5618   -0.8486 H   0  0  0  0  0
    1.8656   13.7072   -1.8135 H   0  0  0  0  0
    0.7092   14.6989   -0.8383 H   0  0  0  0  0
   -1.0844   12.9890   -1.2715 H   0  0  0  0  0
    0.1027   11.9814   -2.2048 H   0  0  0  0  0
   -1.2192   12.6532    2.2995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  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 47  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182044

>  <PubChem CID>
71455703

>  <Formula>
C28H25FN4O4

>  <Molecular Weight>
500.530000

>  <IUPAC Name>
1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC=C1)OC(=O)NC2=C(N=NN2C)C3=C(C=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O)F

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)OC(=O)NC2=C(N=NN2C)C3=C(C=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O)F

>  <InChI Std. ID>
InChI=1S/C28H25FN4O4/c1-17(18-6-4-3-5-7-18)37-27(36)30-25-24(31-32-33(25)2)22-13-10-20(16-23(22)29)19-8-11-21(12-9-19)28(14-15-28)26(34)35/h3-13,16-17H,14-15H2,1-2H3,(H,30,36)(H,34,35)/t17-/m1/s1

>  <InChI Key>
IPBJLADFKWCTMI-QGZVFWFLSA-N

