
 CHEMBL3099923

 71 75  0  0  0  0  0  0  0  0999 V2000
    5.8205    1.5418    6.8701 C   0  0  0  0  0
    5.9392    0.9036    5.5218 C   0  0  0  0  0
    6.7499    1.4701    4.5407 C   0  0  0  0  0
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    6.2436   -0.8553    1.5205 C   0  0  0  0  0
    5.1455   -1.8442    1.0933 C   0  0  0  0  0
    6.5133    0.1577    0.4666 N   0  0  0  0  0
    5.3961    0.9717   -0.0626 C   0  0  0  0  0
    4.3760    1.3682    0.9596 C   0  0  0  0  0
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    1.6325    3.5327    4.6333 C   0  0  0  0  0
    0.7817    4.0538    5.7617 C   0  0  0  0  0
    1.6192    5.2657    6.2064 C   0  0  0  0  0
    3.0932    4.9228    5.8978 C   0  0  0  0  0
    1.1887    6.5693    5.5743 C   0  0  0  0  0
    0.8792    7.4810    6.5716 C   0  0  0  0  0
    1.0316    6.8897    7.8089 N   0  0  0  0  0
    1.4390    5.5715    7.7025 C   0  0  0  0  0
    1.6349    4.8081    8.6334 O   0  0  0  0  0
    0.4870    8.7399    6.3775 N   0  0  0  0  0
    0.3953    9.1054    5.0755 C   0  0  0  0  0
    0.6738    8.2624    3.9967 C   0  0  0  0  0
    1.0819    6.9547    4.2501 C   0  0  0  0  0
    1.1786    2.7432    3.6522 N   0  0  0  0  0
    2.0963    2.4364    2.6985 C   0  0  0  0  0
    7.7278    0.3146   -0.2146 C   0  0  0  0  0
    7.8425    1.2410   -1.0305 O   0  0  0  0  0
    8.9281   -0.6777   -0.0667 C   0  0  0  0  0
    9.4685   -0.8459    1.3627 C   0  0  0  0  0
    8.5550   -2.0297   -0.6968 C   0  0  0  0  0
   10.1100   -0.1123   -0.9031 C   0  0  0  0  0
    7.4427    2.5854    4.8043 F   0  0  0  0  0
    5.5692    0.8007    7.6342 H   0  0  0  0  0
    5.0413    2.3108    6.8547 H   0  0  0  0  0
    6.7678    2.0056    7.1694 H   0  0  0  0  0
    7.4860    1.4031    2.5480 H   0  0  0  0  0
    4.6943   -1.6938    3.7163 H   0  0  0  0  0
    4.5393   -0.6881    5.9301 H   0  0  0  0  0
    7.1217   -1.4822    1.6168 H   0  0  0  0  0
    4.1397   -1.4247    1.1664 H   0  0  0  0  0
    5.1646   -2.7412    1.7216 H   0  0  0  0  0
    5.2954   -2.1696    0.0579 H   0  0  0  0  0
    4.9092    0.3768   -0.8445 H   0  0  0  0  0
    5.7669    1.8761   -0.5579 H   0  0  0  0  0
    3.5864    0.6490    1.1438 H   0  0  0  0  0
    5.1933    3.2450    1.4562 H   0  0  0  0  0
    4.8650    4.0775    3.7860 H   0  0  0  0  0
    0.7066    3.2869    6.5400 H   0  0  0  0  0
   -0.2206    4.3214    5.4149 H   0  0  0  0  0
    3.5704    4.3668    6.7119 H   0  0  0  0  0
    3.6955    5.8056    5.6603 H   0  0  0  0  0
    0.8419    7.3689    8.6741 H   0  0  0  0  0
    0.0811   10.1311    4.9056 H   0  0  0  0  0
    0.5741    8.6234    2.9785 H   0  0  0  0  0
    1.3028    6.2764    3.4333 H   0  0  0  0  0
    1.7041    1.8112    1.9012 H   0  0  0  0  0
    9.0729   -1.7352    1.8630 H   0  0  0  0  0
    9.2538    0.0279    1.9810 H   0  0  0  0  0
   10.5575   -0.9804    1.3727 H   0  0  0  0  0
    8.2229   -1.8976   -1.7337 H   0  0  0  0  0
    7.7427   -2.5340   -0.1678 H   0  0  0  0  0
    9.4113   -2.7132   -0.7040 H   0  0  0  0  0
    9.8324    0.0344   -1.9535 H   0  0  0  0  0
   10.9712   -0.7919   -0.8891 H   0  0  0  0  0
   10.4415    0.8553   -0.5085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3099923

>  <PubChem CID>
58379682

>  <Formula>
C31H33FN4O2

>  <Molecular Weight>
512.629000

>  <IUPAC Name>
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(C)N(CC=CC2=CC3=C(CC4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C(=O)C(C)(C)C)F

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)[C@@H](C)N(C/C=C/C2=CC3=C(C[C@@]4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C(=O)C(C)(C)C)F

>  <InChI Std. ID>
InChI=1S/C31H33FN4O2/c1-19-10-11-22(15-25(19)32)20(2)36(29(38)30(3,4)5)13-7-8-21-14-23-16-31(17-26(23)34-18-21)24-9-6-12-33-27(24)35-28(31)37/h6-12,14-15,18,20H,13,16-17H2,1-5H3,(H,33,35,37)/b8-7+/t20-,31+/m1/s1

>  <InChI Key>
CUZDSMAQNGFFFO-QFSLHFMNSA-N

