
 CHEMBL433596

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.4688    0.7859    1.0818 C   0  0  0  0  0
    1.2530    0.0962    0.4802 C   0  0  0  0  0
    0.4273    1.1710   -0.1048 N   0  0  0  0  0
    0.5594    2.2725    0.8730 C   0  0  0  0  0
    1.9536    2.1560    1.5005 C   0  0  0  0  0
    2.8328    3.1804    1.0511 O   0  0  0  0  0
    0.9173    1.5211   -1.4534 C   0  0  0  0  0
    0.0848    2.6093   -2.1722 C   0  0  0  0  0
    0.5748    2.8574   -3.5425 N   0  0  0  0  0
   -0.0811    2.1603   -4.6003 C   0  0  0  0  0
    0.6327    1.4308   -5.5553 C   0  0  0  0  0
   -0.0360    0.7583   -6.5900 C   0  0  0  0  0
   -1.4378    0.7767   -6.6964 C   0  0  0  0  0
   -2.1403    1.4936   -5.7147 C   0  0  0  0  0
   -1.4756    2.1739   -4.6867 C   0  0  0  0  0
   -2.1498    0.0698   -7.7868 C   0  0  0  0  0
   -1.7067   -1.1757   -8.2687 C   0  0  0  0  0
   -2.3817   -1.8463   -9.2942 C   0  0  0  0  0
   -3.5292   -1.2914   -9.8551 C   0  0  0  0  0
   -3.9971   -0.0611   -9.3946 C   0  0  0  0  0
   -3.3080    0.6132   -8.3775 C   0  0  0  0  0
   -5.1924    0.5086   -9.9510 C   0  0  0  0  0
   -6.1601    0.9697  -10.3933 N   0  0  0  0  0
    1.7754    3.5844   -3.6423 C   0  0  0  0  0
    2.4085    3.8953   -2.6328 O   0  0  0  0  0
    2.1366    3.9536   -4.9219 N   0  0  0  0  0
    3.2617    4.7071   -5.3161 C   0  0  0  0  0
    4.0876    5.4015   -4.4327 C   0  0  0  0  0
    5.1787    6.1291   -4.9121 C   0  0  0  0  0
    5.4842    6.1742   -6.2679 C   0  0  0  0  0
    4.6546    5.4753   -7.1576 C   0  0  0  0  0
    3.5479    4.7600   -6.6859 C   0  0  0  0  0
    6.6687    6.9402   -6.7782 C   0  0  0  0  0
    7.5713    6.1266   -7.3980 F   0  0  0  0  0
    6.3118    7.8646   -7.7159 F   0  0  0  0  0
    7.3727    7.6237   -5.8378 F   0  0  0  0  0
    5.9313    6.7966   -4.0279 F   0  0  0  0  0
    2.8538    0.2244    1.9395 H   0  0  0  0  0
    3.2804    0.8692    0.3496 H   0  0  0  0  0
    0.6757   -0.3964    1.2727 H   0  0  0  0  0
    1.5292   -0.6817   -0.2402 H   0  0  0  0  0
    0.3576    3.2651    0.4628 H   0  0  0  0  0
   -0.1927    2.0970    1.6529 H   0  0  0  0  0
    1.8881    2.2310    2.5911 H   0  0  0  0  0
    2.7817    3.2313    0.0782 H   0  0  0  0  0
    0.8689    0.6173   -2.0758 H   0  0  0  0  0
    1.9739    1.8063   -1.4278 H   0  0  0  0  0
    0.1446    3.5615   -1.6339 H   0  0  0  0  0
   -0.9693    2.3163   -2.1709 H   0  0  0  0  0
    1.7152    1.3396   -5.4930 H   0  0  0  0  0
    0.5634    0.2142   -7.3178 H   0  0  0  0  0
   -3.2282    1.5305   -5.7269 H   0  0  0  0  0
   -2.0747    2.7434   -3.9800 H   0  0  0  0  0
   -0.8301   -1.6540   -7.8352 H   0  0  0  0  0
   -2.0144   -2.8078   -9.6460 H   0  0  0  0  0
   -4.0531   -1.8253  -10.6462 H   0  0  0  0  0
   -3.6817    1.5826   -8.0480 H   0  0  0  0  0
    1.5179    3.6601   -5.6622 H   0  0  0  0  0
    3.9046    5.4266   -3.3639 H   0  0  0  0  0
    4.8705    5.4849   -8.2256 H   0  0  0  0  0
    2.9294    4.2258   -7.4041 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
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
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 16 21  1  0  0  0
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 18 19  2  0  0  0
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 22 23  3  0  0  0
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 24 25  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL433596

>  <PubChem CID>
11489130

>  <Formula>
C27H24F4N4O2

>  <Molecular Weight>
512.509000

>  <IUPAC Name>
1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(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)C(F)(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)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C27H24F4N4O2/c28-25-15-21(6-9-24(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>
GWJDUOBMDIOPJP-HSZRJFAPSA-N

