
 CHEMBL229715

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.3561    4.9339   -2.2115 C   0  0  0  0  0
    2.7983    4.4089   -2.0127 C   0  0  0  0  0
    3.7113    5.4299   -2.7108 C   0  0  0  0  0
    3.1754    4.1670   -0.5822 N   0  0  0  0  0
    2.0152    3.6178    0.1883 C   0  0  0  0  0
    2.2662    3.1607    1.6480 C   0  0  0  0  0
    1.1389    2.8424    2.5603 N   0  0  0  0  0
    1.5084    2.6371    3.9910 C   0  0  0  0  0
    2.8989    1.9199    4.2072 C   0  0  0  0  0
    3.4397    1.9728    5.6618 C   0  0  0  0  0
    3.4019    3.4260    6.0788 C   0  0  0  0  0
    2.7635    4.2215    7.2229 C   0  0  0  0  0
    1.8881    3.6732    6.1693 C   0  0  0  0  0
    1.3361    3.9540    4.8271 C   0  0  0  0  0
    4.5827    4.2564    5.5323 C   0  0  0  0  0
    5.8475    4.0949    6.1390 C   0  0  0  0  0
    6.9759    4.8112    5.7274 C   0  0  0  0  0
    6.8725    5.7290    4.6890 C   0  0  0  0  0
    5.6414    5.9217    4.0652 C   0  0  0  0  0
    4.5185    5.1878    4.4832 C   0  0  0  0  0
    5.5138    6.8828    3.0087 C   0  0  0  0  0
    5.4147    7.6720    2.1636 N   0  0  0  0  0
   -0.1581    2.7216    2.0426 C   0  0  0  0  0
   -0.3749    2.7160    0.8342 O   0  0  0  0  0
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   -6.6645    2.2665    2.1636 F   0  0  0  0  0
   -5.1976    3.1576   -0.2628 Cl  0  0  0  0  0
    4.4268    3.3949   -0.3573 C   0  0  0  0  0
    4.4141    1.9550   -0.8896 C   0  0  0  0  0
    5.7167    4.1007   -0.7940 C   0  0  0  0  0
    0.6039    4.1977   -1.9106 H   0  0  0  0  0
    1.1607    5.1436   -3.2699 H   0  0  0  0  0
    1.1886    5.8612   -1.6526 H   0  0  0  0  0
    2.8465    3.4658   -2.5689 H   0  0  0  0  0
    3.8795    6.3113   -2.0828 H   0  0  0  0  0
    3.2711    5.7795   -3.6523 H   0  0  0  0  0
    4.6738    5.0019   -2.9892 H   0  0  0  0  0
    1.6103    2.7651   -0.3695 H   0  0  0  0  0
    1.2620    4.4111    0.2449 H   0  0  0  0  0
    2.8373    3.9530    2.1445 H   0  0  0  0  0
    2.8710    2.2502    1.6104 H   0  0  0  0  0
    0.7976    1.9130    4.4075 H   0  0  0  0  0
    3.6682    2.3770    3.5771 H   0  0  0  0  0
    2.8190    0.8754    3.8819 H   0  0  0  0  0
    2.8332    1.3375    6.3192 H   0  0  0  0  0
    4.4577    1.5679    5.6924 H   0  0  0  0  0
    2.7734    3.7567    8.2026 H   0  0  0  0  0
    2.8792    5.3002    7.2627 H   0  0  0  0  0
    1.2318    2.9159    6.6140 H   0  0  0  0  0
    0.2692    4.1905    4.9170 H   0  0  0  0  0
    1.7742    4.8186    4.3344 H   0  0  0  0  0
    5.9530    3.3898    6.9632 H   0  0  0  0  0
    7.9302    4.6557    6.2248 H   0  0  0  0  0
    7.7486    6.2935    4.3768 H   0  0  0  0  0
    3.5867    5.3753    3.9663 H   0  0  0  0  0
   -0.9208    2.4597    3.9286 H   0  0  0  0  0
   -2.5318    3.1943    0.6213 H   0  0  0  0  0
   -5.4413    1.7652    4.3775 H   0  0  0  0  0
   -3.0004    1.9312    4.7348 H   0  0  0  0  0
    4.5648    3.3267    0.7282 H   0  0  0  0  0
    3.6424    1.3513   -0.4027 H   0  0  0  0  0
    5.3756    1.4674   -0.6910 H   0  0  0  0  0
    4.2487    1.9131   -1.9696 H   0  0  0  0  0
    5.9544    3.9215   -1.8453 H   0  0  0  0  0
    6.5656    3.7123   -0.2177 H   0  0  0  0  0
    5.6730    5.1778   -0.6026 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
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  4  5  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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 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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 28 33  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
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 31 65  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
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 36 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229715

>  <PubChem CID>
44424187

>  <Formula>
C29H36ClFN4O

>  <Molecular Weight>
511.082000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <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)C

>  <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)C(C)C

>  <InChI Std. ID>
InChI=1S/C29H36ClFN4O/c1-19(2)34(20(3)4)12-13-35(28(36)33-24-8-9-27(31)26(30)16-24)25-10-11-29(17-23(29)15-25)22-7-5-6-21(14-22)18-32/h5-9,14,16,19-20,23,25H,10-13,15,17H2,1-4H3,(H,33,36)/t23?,25-,29-/m1/s1

>  <InChI Key>
BLXNLULPHFNVHO-NXRLCEILSA-N

