
 CHEMBL441726

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.2317    0.9586   -1.7402 C   0  0  0  0  0
    1.8143   -0.4382   -1.5833 C   0  0  0  0  0
    0.7130   -1.4451   -1.3247 C   0  0  0  0  0
    0.5671   -1.9371    0.1056 C   0  0  0  0  0
   -0.4673   -1.0107   -0.4588 C   0  0  0  0  0
   -0.6200    0.4086    0.0010 C   0  0  0  0  0
    0.4827    1.3892   -0.4666 C   0  0  0  0  0
   -0.0103    2.7871   -0.5882 N   0  0  0  0  0
    0.5901    3.7756    0.3174 C   0  0  0  0  0
   -0.2188    3.9156    1.6199 C   0  0  0  0  0
    0.2278    5.0110    2.4842 N   0  0  0  0  0
    1.5563    4.8136    3.0840 C   0  0  0  0  0
    1.6892    3.6320    4.0461 C   0  0  0  0  0
    2.9289    3.6613    4.6062 F   0  0  0  0  0
   -1.0247    3.0508   -1.5137 C   0  0  0  0  0
   -1.4518    2.1656   -2.2512 O   0  0  0  0  0
   -1.5190    4.3371   -1.5213 N   0  0  0  0  0
   -2.5426    4.8443   -2.3621 C   0  0  0  0  0
   -2.9354    6.1680   -2.1685 C   0  0  0  0  0
   -3.9353    6.6805   -2.9805 C   0  0  0  0  0
   -4.5643    5.9972   -3.9498 N   0  0  0  0  0
   -4.1616    4.7260   -4.1126 C   0  0  0  0  0
   -3.1735    4.1084   -3.3639 C   0  0  0  0  0
   -4.9791    3.8751   -5.3593 Cl  0  0  0  0  0
   -4.4658    8.3015   -2.7949 Cl  0  0  0  0  0
    0.3769   -2.3498   -2.5033 C   0  0  0  0  0
   -0.4782   -1.9013   -3.5269 C   0  0  0  0  0
   -0.7753   -2.7004   -4.6319 C   0  0  0  0  0
   -0.2221   -3.9762   -4.7373 C   0  0  0  0  0
    0.6296   -4.4538   -3.7375 C   0  0  0  0  0
    0.9260   -3.6388   -2.6347 C   0  0  0  0  0
    1.1994   -5.7713   -3.8419 C   0  0  0  0  0
    1.6520   -6.8335   -3.9263 N   0  0  0  0  0
    2.0427    1.6684   -1.9457 H   0  0  0  0  0
    0.5783    0.9775   -2.6180 H   0  0  0  0  0
    2.5441   -0.4470   -0.7639 H   0  0  0  0  0
    2.3761   -0.7003   -2.4884 H   0  0  0  0  0
    0.2764   -2.9688    0.2755 H   0  0  0  0  0
    1.2391   -1.5563    0.8667 H   0  0  0  0  0
   -1.4413   -1.4557   -0.6485 H   0  0  0  0  0
   -1.6101    0.7468   -0.3249 H   0  0  0  0  0
   -0.6767    0.4310    1.0978 H   0  0  0  0  0
    1.2341    1.3849    0.3359 H   0  0  0  0  0
    0.6609    4.7404   -0.1961 H   0  0  0  0  0
    1.6234    3.4746    0.5244 H   0  0  0  0  0
   -0.2376    2.9640    2.1629 H   0  0  0  0  0
   -1.2642    4.1205    1.3589 H   0  0  0  0  0
   -0.4542    5.1440    3.2338 H   0  0  0  0  0
    1.8048    5.7263    3.6395 H   0  0  0  0  0
    2.3273    4.7448    2.3086 H   0  0  0  0  0
    1.5827    2.6728    3.5323 H   0  0  0  0  0
    0.9535    3.6912    4.8535 H   0  0  0  0  0
   -1.1609    4.9778   -0.8318 H   0  0  0  0  0
   -2.4823    6.7941   -1.4086 H   0  0  0  0  0
   -2.9267    3.0784   -3.5865 H   0  0  0  0  0
   -0.9168   -0.9044   -3.4611 H   0  0  0  0  0
   -1.4349   -2.3202   -5.4088 H   0  0  0  0  0
   -0.4583   -4.5877   -5.6058 H   0  0  0  0  0
    1.5977   -4.0017   -1.8587 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 55  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 59  1  0  0  0
 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL441726

>  <PubChem CID>
44424216

>  <Formula>
C24H26Cl2FN5O

>  <Molecular Weight>
490.404000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2(CC2CC1N(CCNCCF)C(=O)NC3=CC(=NC(=C3)Cl)Cl)C4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
C1C[C@@]2(CC2C[C@@H]1N(CCNCCF)C(=O)NC3=CC(=NC(=C3)Cl)Cl)C4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C24H26Cl2FN5O/c25-21-12-19(13-22(26)31-21)30-23(33)32(9-8-29-7-6-27)20-4-5-24(14-18(24)11-20)17-3-1-2-16(10-17)15-28/h1-3,10,12-13,18,20,29H,4-9,11,14H2,(H,30,31,33)/t18?,20-,24-/m1/s1

>  <InChI Key>
PYMMJBIDAKHWTG-YIDNPFNZSA-N

