
 CHEMBL203166

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.8420    0.8298   -2.2887 C   0  0  0  0  0
    1.9583   -0.4382   -3.1312 C   0  0  0  0  0
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    0.2945    2.2121   -0.8701 N   0  0  0  0  0
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    0.2064    2.0945    5.8121 O   0  0  0  0  0
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    1.4539   -1.1419   -6.7115 C   0  0  0  0  0
    2.0178   -0.9491   -7.9769 C   0  0  0  0  0
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    2.3670    0.9464   -5.9732 C   0  0  0  0  0
    3.7662    2.2958   -7.4756 C   0  0  0  0  0
    4.4189    3.2372   -7.6679 N   0  0  0  0  0
    2.5720    0.7838   -1.4716 H   0  0  0  0  0
    2.1291    1.6925   -2.8948 H   0  0  0  0  0
    1.7743   -1.3185   -2.5030 H   0  0  0  0  0
    2.9892   -0.5380   -3.4926 H   0  0  0  0  0
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   -0.4036   -1.8421   -3.2502 H   0  0  0  0  0
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   -1.5299    0.2438   -2.2406 H   0  0  0  0  0
    0.3140    0.1369   -1.0159 H   0  0  0  0  0
   -0.4104    1.0683    0.7519 H   0  0  0  0  0
   -0.5086    2.8056    0.9720 H   0  0  0  0  0
    2.0011    2.9576    1.1396 H   0  0  0  0  0
    2.1132    1.2271    0.8669 H   0  0  0  0  0
    3.3058    2.6210    3.0826 H   0  0  0  0  0
    3.2963    0.8403    3.1294 H   0  0  0  0  0
    2.2143    0.8016    5.2624 H   0  0  0  0  0
    3.2376    2.2342    5.4288 H   0  0  0  0  0
    1.4044    3.6797    5.3155 H   0  0  0  0  0
   -0.4393    2.5868    3.4347 H   0  0  0  0  0
    0.8557    3.7666    3.0924 H   0  0  0  0  0
   -0.0353    1.2331    5.4272 H   0  0  0  0  0
    0.4402    2.9267   -3.2201 H   0  0  0  0  0
    1.2834    6.2048   -1.6239 H   0  0  0  0  0
    1.2071    5.9327   -6.5785 H   0  0  0  0  0
    0.6773    3.9227   -5.2465 H   0  0  0  0  0
    0.8884   -2.0549   -6.5374 H   0  0  0  0  0
    1.8707   -1.6956   -8.7544 H   0  0  0  0  0
    3.2200    0.3257   -9.2199 H   0  0  0  0  0
    2.5241    1.6957   -5.1996 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
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  5  6  1  0  0  0
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  7 48  1  0  0  0
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 34 35  1  0  0  0
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 37 38  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL203166

>  <PubChem CID>
44409527

>  <Formula>
C28H30F4N4O2

>  <Molecular Weight>
530.568000

>  <IUPAC Name>
1-[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2(CC2CC1N(CCN3CCC(C3)O)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=CC(=C5)C#N

>  <Isomeric SMILES>
C1C[C@@]2(C[C@@H]2C[C@@H]1N(CCN3CC[C@@H](C3)O)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C28H30F4N4O2/c29-25-5-4-21(14-24(25)28(30,31)32)34-26(38)36(11-10-35-9-7-23(37)17-35)22-6-8-27(15-20(27)13-22)19-3-1-2-18(12-19)16-33/h1-5,12,14,20,22-23,37H,6-11,13,15,17H2,(H,34,38)/t20-,22+,23-,27+/m0/s1

>  <InChI Key>
IDIPINAYGICHHM-ONLLFZDPSA-N

