
 CHEMBL394112

 62 67  0  0  0  0  0  0  0  0999 V2000
    0.9519    0.6174   -0.8526 C   0  0  0  0  0
    2.4382    0.4421   -0.7626 C   0  0  0  0  0
    3.0050   -0.2685    0.2961 C   0  0  0  0  0
    4.4046   -0.4005    0.4388 C   0  0  0  0  0
    5.2782    0.1689   -0.5266 C   0  0  0  0  0
    4.6780    0.8651   -1.6069 C   0  0  0  0  0
    3.2865    1.0180   -1.7051 C   0  0  0  0  0
    5.5898    1.4763   -2.9546 Cl  0  0  0  0  0
    6.6895    0.0791   -0.4000 N   0  0  0  0  0
    7.5157   -1.0809   -0.1313 C   0  0  0  0  0
    8.8533   -0.6596    0.0165 C   0  0  0  0  0
    9.8820   -1.5277    0.2896 C   0  0  0  0  0
    9.5176   -2.8682    0.3986 C   0  0  0  0  0
    8.1753   -3.2345    0.2260 C   0  0  0  0  0
    7.1617   -2.3712   -0.0397 N   0  0  0  0  0
    8.8304    0.7096   -0.1791 N   0  0  0  0  0
    7.5498    1.1428   -0.4296 C   0  0  0  0  0
    7.5063    2.4372   -0.6137 N   0  0  0  0  0
    8.8274    2.8425   -0.5309 C   0  0  0  0  0
    9.6726    1.7819   -0.2002 C   0  0  0  0  0
   11.1314    1.7846    0.0877 C   0  0  0  0  0
   11.4276    1.5592    1.4969 N   0  0  0  0  0
   10.6388    2.3263    2.4590 C   0  0  0  0  0
   11.3370    2.0487    3.7847 C   0  0  0  0  0
   12.7139    1.5002    3.4079 C   0  0  0  0  0
   12.8417    1.7310    1.8954 C   0  0  0  0  0
   13.5106    3.0564    1.5159 C   0  0  0  0  0
   13.4907    4.2002    2.3340 C   0  0  0  0  0
   14.1231    5.3856    1.9460 C   0  0  0  0  0
   14.7873    5.4549    0.7270 C   0  0  0  0  0
   14.8227    4.3378   -0.1019 C   0  0  0  0  0
   14.1959    3.1503    0.2904 C   0  0  0  0  0
    9.1889    4.2599   -0.7671 C   0  0  0  0  0
    4.8821   -1.1689    1.6442 C   0  0  0  0  0
    0.6423    0.8555   -1.8756 H   0  0  0  0  0
    0.6294    1.4288   -0.1927 H   0  0  0  0  0
    0.4358   -0.3040   -0.5629 H   0  0  0  0  0
    2.3479   -0.7211    1.0386 H   0  0  0  0  0
    2.8669    1.5758   -2.5395 H   0  0  0  0  0
   10.9072   -1.2062    0.4183 H   0  0  0  0  0
   10.2609   -3.6300    0.6132 H   0  0  0  0  0
    7.8742   -4.2770    0.3033 H   0  0  0  0  0
   11.5341    2.7427   -0.2564 H   0  0  0  0  0
   11.6191    1.0083   -0.5149 H   0  0  0  0  0
    9.5968    1.9947    2.5106 H   0  0  0  0  0
   10.6475    3.3997    2.2357 H   0  0  0  0  0
   11.4120    2.9608    4.3854 H   0  0  0  0  0
   10.7875    1.3086    4.3769 H   0  0  0  0  0
   13.5169    1.9473    4.0026 H   0  0  0  0  0
   12.7244    0.4218    3.6160 H   0  0  0  0  0
   13.4481    0.9163    1.4788 H   0  0  0  0  0
   12.9880    4.1977    3.2960 H   0  0  0  0  0
   14.0959    6.2537    2.6005 H   0  0  0  0  0
   15.2774    6.3770    0.4259 H   0  0  0  0  0
   15.3413    4.3896   -1.0560 H   0  0  0  0  0
   14.2435    2.2917   -0.3760 H   0  0  0  0  0
    8.3097    4.8493   -1.0433 H   0  0  0  0  0
    9.9146    4.3330   -1.5839 H   0  0  0  0  0
    9.6328    4.6995    0.1307 H   0  0  0  0  0
    5.8214   -0.7718    2.0374 H   0  0  0  0  0
    4.9923   -2.2284    1.3952 H   0  0  0  0  0
    4.1575   -1.0963    2.4637 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 20 21  1  0  0  0
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 29 30  2  0  0  0
 29 53  1  0  0  0
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 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394112

>  <PubChem CID>
20780049

>  <Formula>
C28H28ClN5

>  <Molecular Weight>
470.017000

>  <IUPAC Name>
4-(2-chloro-4,6-dimethylphenyl)-2-methyl-1-[(2-phenylpyrrolidin-1-yl)methyl]imidazo[1,2]imidazo[2,3-b]pyridine

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)Cl)N2C3=C(C=CC=N3)N4C2=NC(=C4CN5CCCC5C6=CC=CC=C6)C)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)Cl)N2C3=C(C=CC=N3)N4C2=NC(=C4CN5CCCC5C6=CC=CC=C6)C)C

>  <InChI Std. ID>
InChI=1S/C28H28ClN5/c1-18-15-19(2)26(22(29)16-18)34-27-24(11-7-13-30-27)33-25(20(3)31-28(33)34)17-32-14-8-12-23(32)21-9-5-4-6-10-21/h4-7,9-11,13,15-16,23H,8,12,14,17H2,1-3H3

>  <InChI Key>
AYPRBDIXIJJDIB-UHFFFAOYSA-N

