
 CHEMBL375520

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.3751    2.9246    5.3108 C   0  0  0  0  0
    2.2126    4.4030    4.9194 C   0  0  0  0  0
    3.6444    4.9789    4.8478 C   0  0  0  0  0
    1.4190    4.6190    3.6648 N   0  0  0  0  0
    0.0016    4.1630    3.7514 C   0  0  0  0  0
   -0.2458    2.6372    3.7273 C   0  0  0  0  0
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   -2.4413    2.0641    4.7834 C   0  0  0  0  0
   -3.8260    2.7153    4.9099 C   0  0  0  0  0
   -5.0351    1.9473    4.3759 C   0  0  0  0  0
   -4.9338    0.4253    4.3851 C   0  0  0  0  0
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   -3.6170   -0.2062    4.8336 C   0  0  0  0  0
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   -5.7631   -3.2452    1.0098 C   0  0  0  0  0
   -5.3967   -4.2169    0.4857 N   0  0  0  0  0
   -2.2303    1.9787    2.2872 C   0  0  0  0  0
   -3.3845    1.5840    2.1835 O   0  0  0  0  0
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   -0.7382    1.5861   -1.0587 C   0  0  0  0  0
   -2.5906    0.9486   -4.1094 F   0  0  0  0  0
   -5.0142    1.5412   -2.4915 Cl  0  0  0  0  0
    1.4968    6.0480    3.1946 C   0  0  0  0  0
    0.9672    6.2378    1.7595 C   0  0  0  0  0
    0.8602    7.0926    4.1482 C   0  0  0  0  0
    1.0847    8.4181    3.6750 O   0  0  0  0  0
    1.5234    2.5841    5.9048 H   0  0  0  0  0
    3.2506    2.7614    5.9494 H   0  0  0  0  0
    2.4971    2.2824    4.4330 H   0  0  0  0  0
    1.7066    4.9029    5.7550 H   0  0  0  0  0
    4.1825    4.5955    3.9741 H   0  0  0  0  0
    4.2220    4.7081    5.7398 H   0  0  0  0  0
    3.6522    6.0723    4.8184 H   0  0  0  0  0
   -0.5483    4.5439    2.8853 H   0  0  0  0  0
   -0.4886    4.6014    4.6299 H   0  0  0  0  0
    0.0427    2.1718    4.6686 H   0  0  0  0  0
    0.3838    2.1597    2.9740 H   0  0  0  0  0
   -1.8502    2.6077    5.5357 H   0  0  0  0  0
   -3.8139    3.7238    4.4795 H   0  0  0  0  0
   -4.0065    2.8603    5.9852 H   0  0  0  0  0
   -5.9125    2.2384    4.9710 H   0  0  0  0  0
   -5.2540    2.3071    3.3635 H   0  0  0  0  0
   -4.8364    0.3601    6.6299 H   0  0  0  0  0
   -5.3006   -1.2195    5.8769 H   0  0  0  0  0
   -3.2936   -1.1542    4.4231 H   0  0  0  0  0
   -2.3684    0.5811    6.3422 H   0  0  0  0  0
   -1.5168    0.1068    4.8927 H   0  0  0  0  0
   -7.5129    1.0423    3.5772 H   0  0  0  0  0
   -8.9309   -0.0309    1.8878 H   0  0  0  0  0
   -8.1383   -2.0365    0.6700 H   0  0  0  0  0
   -4.4055   -1.8291    2.7820 H   0  0  0  0  0
   -0.4221    2.2037    1.3465 H   0  0  0  0  0
   -3.9275    2.0776    0.0494 H   0  0  0  0  0
   -0.2237    1.0377   -3.0867 H   0  0  0  0  0
    0.2993    1.5854   -0.7327 H   0  0  0  0  0
    2.5543    6.3103    3.0773 H   0  0  0  0  0
    1.3506    5.4580    1.0919 H   0  0  0  0  0
    1.3067    7.1995    1.3542 H   0  0  0  0  0
   -0.1252    6.2398    1.7104 H   0  0  0  0  0
    1.2989    7.0315    5.1487 H   0  0  0  0  0
   -0.2211    6.9430    4.2325 H   0  0  0  0  0
    0.6341    9.0220    4.2906 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  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 34  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7 23  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
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 13 14  1  0  0  0
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 14 58  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 21  1  0  0  0
 20 62  1  0  0  0
 21 22  3  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 25 63  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL375520

>  <PubChem CID>
44424209

>  <Formula>
C29H36ClFN4O2

>  <Molecular Weight>
527.081000

>  <IUPAC Name>
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[[(2R)-1-hydroxypropan-2-yl]-propan-2-ylamino]ethyl]urea

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N(CCN(C1CCC2(CC2C1)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl)C(C)CO

>  <Isomeric SMILES>
C[C@H](CO)N(CCN([C@@H]1CC[C@@]2(CC2C1)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl)C(C)C

>  <InChI Std. ID>
InChI=1S/C29H36ClFN4O2/c1-19(2)34(20(3)18-36)11-12-35(28(37)33-24-7-8-27(31)26(30)15-24)25-9-10-29(16-23(29)14-25)22-6-4-5-21(13-22)17-32/h4-8,13,15,19-20,23,25,36H,9-12,14,16,18H2,1-3H3,(H,33,37)/t20-,23?,25-,29-/m1/s1

>  <InChI Key>
NVOIKGFSSQURNJ-MHBFZIAPSA-N

