
 CHEMBL229988

 70 73  0  0  0  0  0  0  0  0999 V2000
    3.1169    7.4296    0.2874 C   0  0  0  0  0
    3.1116    6.2941   -0.7528 C   0  0  0  0  0
    4.3943    6.4422   -1.5906 C   0  0  0  0  0
    3.0069    4.9453   -0.1342 N   0  0  0  0  0
    1.8562    4.8143    0.7853 C   0  0  0  0  0
    1.9059    3.5622    1.6875 C   0  0  0  0  0
    0.7258    3.4694    2.5628 N   0  0  0  0  0
    0.9062    4.0078    3.9291 C   0  0  0  0  0
   -0.3184    4.8107    4.4939 C   0  0  0  0  0
   -0.2272    5.1161    6.0165 C   0  0  0  0  0
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    1.2415    3.4400    7.6852 C   0  0  0  0  0
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   -1.7447   -0.8809    6.4402 C   0  0  0  0  0
   -1.5639   -2.0061    6.2161 N   0  0  0  0  0
   -0.4005    2.6909    2.2513 C   0  0  0  0  0
   -1.2009    2.3333    3.1088 O   0  0  0  0  0
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   -2.4842    0.9841   -1.8874 C   0  0  0  0  0
   -1.4612    1.5620   -1.1340 C   0  0  0  0  0
   -4.6473    0.0806   -2.0065 F   0  0  0  0  0
   -5.3208    0.3924    0.8696 Cl  0  0  0  0  0
    3.0540    3.8457   -1.1267 C   0  0  0  0  0
    1.9899    3.8616   -2.2386 C   0  0  0  0  0
    1.9951    2.6109   -2.9200 O   0  0  0  0  0
    2.1164    7.5999    0.6983 H   0  0  0  0  0
    3.4305    8.3784   -0.1619 H   0  0  0  0  0
    3.8020    7.2114    1.1141 H   0  0  0  0  0
    2.2522    6.4652   -1.4134 H   0  0  0  0  0
    5.2875    6.2536   -0.9847 H   0  0  0  0  0
    4.4744    7.4563   -1.9986 H   0  0  0  0  0
    4.4109    5.7663   -2.4503 H   0  0  0  0  0
    0.9095    4.8594    0.2353 H   0  0  0  0  0
    1.8324    5.6575    1.4826 H   0  0  0  0  0
    2.8091    3.5884    2.3097 H   0  0  0  0  0
    1.9775    2.6337    1.1162 H   0  0  0  0  0
    1.6867    4.7791    3.8379 H   0  0  0  0  0
   -1.2557    4.2755    4.3238 H   0  0  0  0  0
   -0.4142    5.7534    3.9405 H   0  0  0  0  0
    0.5338    5.8869    6.1951 H   0  0  0  0  0
   -1.1707    5.5461    6.3661 H   0  0  0  0  0
    1.5805    4.2081    8.3738 H   0  0  0  0  0
    1.2939    2.4460    8.1151 H   0  0  0  0  0
    2.2720    4.4076    6.1260 H   0  0  0  0  0
    2.4910    2.6503    4.5787 H   0  0  0  0  0
    0.8949    2.0201    4.8537 H   0  0  0  0  0
   -2.4912    4.2460    7.5494 H   0  0  0  0  0
   -4.3571    2.6738    7.7523 H   0  0  0  0  0
   -4.0493    0.2756    7.2178 H   0  0  0  0  0
    0.0860    1.0087    6.3739 H   0  0  0  0  0
    0.2172    2.6777    0.3036 H   0  0  0  0  0
   -2.9814    1.5664    1.9215 H   0  0  0  0  0
   -2.3622    0.8133   -2.9524 H   0  0  0  0  0
   -0.5362    1.8312   -1.6393 H   0  0  0  0  0
    3.0217    2.8742   -0.6221 H   0  0  0  0  0
    4.0459    3.8152   -1.5947 H   0  0  0  0  0
    2.1949    4.6541   -2.9645 H   0  0  0  0  0
    0.9846    4.0046   -1.8343 H   0  0  0  0  0
    1.5298    2.7408   -3.7651 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 34  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
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  5 45  1  0  0  0
  6  7  1  0  0  0
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  7 23  1  0  0  0
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  8 14  1  0  0  0
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  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 21 22  3  0  0  0
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 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
 34 35  1  0  0  0
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 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229988

>  <PubChem CID>
44424208

>  <Formula>
C28H34ClFN4O2

>  <Molecular Weight>
513.054000

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

>  <XlogP>
5.0

>  <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)CCO

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

>  <InChI Std. ID>
InChI=1S/C28H34ClFN4O2/c1-19(2)33(12-13-35)10-11-34(27(36)32-23-6-7-26(30)25(29)16-23)24-8-9-28(17-22(28)15-24)21-5-3-4-20(14-21)18-31/h3-7,14,16,19,22,24,35H,8-13,15,17H2,1-2H3,(H,32,36)/t22?,24-,28-/m1/s1

>  <InChI Key>
IWMISBWZEWNDJQ-FKCQOYNMSA-N

