
 CHEMBL464185

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.4337   -1.0725   -0.5984 C   0  0  0  0  0
    2.8672   -0.7082   -0.3485 C   0  0  0  0  0
    3.1555    0.6088   -0.2598 N   0  0  0  0  0
    4.4304    0.9491    0.0014 C   0  0  0  0  0
    5.4436    0.0139    0.1939 C   0  0  0  0  0
    6.7293    0.7285    0.4257 C   0  0  0  0  0
    6.2390    2.1606    0.6882 C   0  0  0  0  0
    4.9090    2.3023    0.0621 N   0  0  0  0  0
    4.1542    3.4442    0.3909 C   0  0  0  0  0
    4.4897    4.7325   -0.0750 C   0  0  0  0  0
    3.6869    5.8419    0.2934 C   0  0  0  0  0
    2.5414    5.6972    1.0878 C   0  0  0  0  0
    2.2056    4.4191    1.5322 C   0  0  0  0  0
    3.0000    3.3211    1.1903 C   0  0  0  0  0
    1.6720    6.8760    1.4512 C   0  0  0  0  0
    0.4000    6.7514    0.9811 F   0  0  0  0  0
    1.5581    7.0439    2.7979 F   0  0  0  0  0
    2.1339    8.0623    0.9664 F   0  0  0  0  0
    5.6809    4.9930   -0.9670 C   0  0  0  0  0
    5.5645    6.1568   -1.6767 F   0  0  0  0  0
    6.8361    5.1315   -0.2535 F   0  0  0  0  0
    5.9259    4.0336   -1.9007 F   0  0  0  0  0
    5.1583   -1.3393    0.0471 C   0  0  0  0  0
    3.8374   -1.7039   -0.2403 C   0  0  0  0  0
    6.1508   -2.3423    0.1948 N   0  0  0  0  0
    6.1032   -3.6351   -0.2735 C   0  0  0  0  0
    7.2344   -4.2627    0.1875 C   0  0  0  0  0
    7.9181   -3.2924    0.9636 C   0  0  0  0  0
    7.2824   -2.1188    0.8900 N   0  0  0  0  0
    9.0674   -3.4907    1.7074 N   0  0  0  0  0
    9.7779   -4.6725    1.7264 C   0  0  0  0  0
   10.7953   -4.5505    2.5898 C   0  0  0  0  0
   10.7546   -3.2974    3.1423 N   0  0  0  0  0
    9.6613   -2.5732    2.6079 C   0  0  0  0  0
    9.3697   -1.4337    2.9330 O   0  0  0  0  0
    1.1539   -1.9592   -0.0202 H   0  0  0  0  0
    1.2771   -1.2723   -1.6616 H   0  0  0  0  0
    0.7716   -0.2560   -0.2921 H   0  0  0  0  0
    7.2926    0.3692    1.2901 H   0  0  0  0  0
    7.3509    0.6867   -0.4745 H   0  0  0  0  0
    6.1656    2.3334    1.7710 H   0  0  0  0  0
    6.9652    2.8732    0.2859 H   0  0  0  0  0
    3.9575    6.8369   -0.0669 H   0  0  0  0  0
    1.3194    4.2618    2.1450 H   0  0  0  0  0
    2.6990    2.3432    1.5637 H   0  0  0  0  0
    3.5316   -2.7411   -0.3277 H   0  0  0  0  0
    5.2999   -3.9934   -0.8991 H   0  0  0  0  0
    7.5001   -5.2940    0.0122 H   0  0  0  0  0
    9.5267   -5.5324    1.1253 H   0  0  0  0  0
   11.5528   -5.2713    2.8586 H   0  0  0  0  0
   11.3766   -2.9129    3.8383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 24  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 34  1  0  0  0
 31 32  2  0  0  0
 31 49  1  0  0  0
 32 33  1  0  0  0
 32 50  1  0  0  0
 33 34  1  0  0  0
 33 51  1  0  0  0
 34 35  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL464185

>  <PubChem CID>
44589318

>  <Formula>
C22H16F6N6O

>  <Molecular Weight>
494.401000

>  <IUPAC Name>
3-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NC2=C(CCN2C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C(=C1)N4C=CC(=N4)N5C=CNC5=O

>  <Isomeric SMILES>
CC1=NC2=C(CCN2C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C(=C1)N4C=CC(=N4)N5C=CNC5=O

>  <InChI Std. ID>
InChI=1S/C22H16F6N6O/c1-12-10-17(34-8-5-18(31-34)33-9-6-29-20(33)35)14-4-7-32(19(14)30-12)16-3-2-13(21(23,24)25)11-15(16)22(26,27)28/h2-3,5-6,8-11H,4,7H2,1H3,(H,29,35)

>  <InChI Key>
AMIXJYGFDLWFEQ-UHFFFAOYSA-N

