
 CHEMBL191393

 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.0085    2.6934   -1.0729 C   0  0  0  0  0
   -2.9295    3.5200   -0.3860 C   0  0  0  0  0
   -1.6784    2.7526   -0.5429 N   0  0  0  0  0
   -2.1108    1.3533   -0.3641 C   0  0  0  0  0
   -3.5374    1.2529   -0.9159 C   0  0  0  0  0
   -3.5735    0.5736   -2.1677 O   0  0  0  0  0
   -1.0630    3.0347   -1.8537 C   0  0  0  0  0
    0.2742    2.3074   -2.1319 C   0  0  0  0  0
    0.7921    2.6317   -3.4791 N   0  0  0  0  0
    0.1335    1.9819   -4.5646 C   0  0  0  0  0
   -0.5388    2.7108   -5.5498 C   0  0  0  0  0
   -1.2885    2.0494   -6.5340 C   0  0  0  0  0
   -1.3802    0.6466   -6.5696 C   0  0  0  0  0
   -0.6690   -0.0666   -5.5896 C   0  0  0  0  0
    0.0698    0.5885   -4.5991 C   0  0  0  0  0
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   -3.4781    0.4378   -7.9478 C   0  0  0  0  0
   -4.2968   -0.2550   -8.8462 C   0  0  0  0  0
   -3.8783   -1.4728   -9.3761 C   0  0  0  0  0
   -2.6343   -1.9923   -9.0168 C   0  0  0  0  0
   -1.8110   -1.2841   -8.1291 C   0  0  0  0  0
   -2.2043   -3.2570   -9.5366 C   0  0  0  0  0
   -1.8540   -4.2850   -9.9469 N   0  0  0  0  0
    1.5357    3.8174   -3.5905 C   0  0  0  0  0
    1.6869    4.5674   -2.6296 O   0  0  0  0  0
    2.1367    3.9959   -4.8224 N   0  0  0  0  0
    2.9944    5.0442   -5.2132 C   0  0  0  0  0
    3.2702    6.1635   -4.4194 C   0  0  0  0  0
    4.1637    7.1583   -4.8529 C   0  0  0  0  0
    4.7642    7.0207   -6.0989 C   0  0  0  0  0
    4.4910    5.9251   -6.9103 C   0  0  0  0  0
    3.6064    4.9388   -6.4685 C   0  0  0  0  0
    5.6219    7.9512   -6.5372 F   0  0  0  0  0
    4.4876    8.3523   -4.0076 C   0  0  0  0  0
    5.8114    8.4403   -3.7001 F   0  0  0  0  0
    4.1578    9.5293   -4.6087 F   0  0  0  0  0
    3.8349    8.3622   -2.8103 F   0  0  0  0  0
   -4.9825    2.8491   -0.5976 H   0  0  0  0  0
   -4.1068    2.9710   -2.1289 H   0  0  0  0  0
   -3.1556    3.6096    0.6839 H   0  0  0  0  0
   -2.8701    4.5395   -0.7834 H   0  0  0  0  0
   -1.4316    0.6143   -0.7955 H   0  0  0  0  0
   -2.1376    1.1635    0.7168 H   0  0  0  0  0
   -4.1800    0.7016   -0.2219 H   0  0  0  0  0
   -2.9579    1.0211   -2.7727 H   0  0  0  0  0
   -0.8652    4.1135   -1.9071 H   0  0  0  0  0
   -1.7651    2.8232   -2.6680 H   0  0  0  0  0
    0.1703    1.2232   -2.0431 H   0  0  0  0  0
    1.0167    2.6051   -1.3813 H   0  0  0  0  0
   -0.5491    3.7989   -5.5300 H   0  0  0  0  0
   -1.8196    2.6538   -7.2678 H   0  0  0  0  0
   -0.7039   -1.1544   -5.5621 H   0  0  0  0  0
    0.6046   -0.0113   -3.8661 H   0  0  0  0  0
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   -5.2690    0.1508   -9.1173 H   0  0  0  0  0
   -4.5294   -2.0137  -10.0603 H   0  0  0  0  0
   -0.8383   -1.7024   -7.8725 H   0  0  0  0  0
    2.0549    3.2152   -5.4583 H   0  0  0  0  0
    2.8057    6.2903   -3.4447 H   0  0  0  0  0
    4.9740    5.8432   -7.8795 H   0  0  0  0  0
    3.4123    4.0859   -7.1144 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 22 23  3  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
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 30 33  1  0  0  0
 31 32  2  0  0  0
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 32 61  1  0  0  0
 34 37  1  0  0  0
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 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL191393

>  <PubChem CID>
11168186

>  <Formula>
C27H24F4N4O2

>  <Molecular Weight>
512.509000

>  <IUPAC Name>
1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CC1O)CCN(C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F

>  <Isomeric SMILES>
C1CN(C[C@@H]1O)CCN(C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H24F4N4O2/c28-25-9-6-21(15-24(25)27(29,30)31)33-26(37)35(13-12-34-11-10-23(36)17-34)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-32/h1-9,14-15,23,36H,10-13,17H2,(H,33,37)/t23-/m1/s1

>  <InChI Key>
HQHBDTOJHLOXRD-HSZRJFAPSA-N

