
 CHEMBL125326

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.7644   -1.7040   -1.6999 C   0  0  0  0  0
    6.5948   -0.7276   -1.8572 C   0  0  0  0  0
    7.0625    0.7316   -1.7736 C   0  0  0  0  0
    7.8047    1.1975   -3.0261 C   0  0  0  0  0
    7.0180    0.9528   -4.3254 C   0  0  0  0  0
    6.5647   -0.5158   -4.4044 C   0  0  0  0  0
    5.8171   -0.9838   -3.1553 C   0  0  0  0  0
    5.8218    1.9074   -4.4881 C   0  0  0  0  0
    6.2404    3.3109   -4.5908 N   0  0  0  0  0
    6.5346    3.8496   -5.9481 C   0  0  0  0  0
    5.4301    4.9380   -6.1501 C   0  0  0  0  0
    4.8455    5.0375   -4.8355 N   0  0  0  0  0
    5.4480    4.2168   -3.9285 C   0  0  0  0  0
    5.2632    4.4468   -2.6694 N   0  0  0  0  0
    4.4158    5.6889   -2.6929 C   0  0  0  0  0
    4.4839    6.2446   -4.1424 C   0  0  0  0  0
    3.1629    6.8040   -4.6285 C   0  0  0  0  0
    7.9138    4.5455   -5.9603 C   0  0  0  0  0
    9.1403    3.6241   -5.8501 C   0  0  0  0  0
    9.2940    2.7183   -7.0720 C   0  0  0  0  0
   10.4064    4.4697   -5.6777 C   0  0  0  0  0
    7.4051   -2.7387   -1.7105 H   0  0  0  0  0
    8.2753   -1.5411   -0.7449 H   0  0  0  0  0
    8.5058   -1.5999   -2.4972 H   0  0  0  0  0
    5.9145   -0.9113   -1.0153 H   0  0  0  0  0
    7.7077    0.8702   -0.8976 H   0  0  0  0  0
    6.1899    1.3761   -1.6122 H   0  0  0  0  0
    8.0555    2.2587   -2.9183 H   0  0  0  0  0
    8.7638    0.6688   -3.0922 H   0  0  0  0  0
    7.6969    1.1214   -5.1673 H   0  0  0  0  0
    5.9300   -0.6677   -5.2859 H   0  0  0  0  0
    7.4465   -1.1510   -4.5545 H   0  0  0  0  0
    4.8515   -0.4664   -3.0985 H   0  0  0  0  0
    5.5835   -2.0512   -3.2498 H   0  0  0  0  0
    5.1332    1.7844   -3.6435 H   0  0  0  0  0
    5.2444    1.6360   -5.3814 H   0  0  0  0  0
    6.4678    3.0891   -6.7328 H   0  0  0  0  0
    4.6748    4.5795   -6.8574 H   0  0  0  0  0
    5.8229    5.8932   -6.5132 H   0  0  0  0  0
    3.3953    5.4198   -2.3969 H   0  0  0  0  0
    4.8069    6.4200   -1.9781 H   0  0  0  0  0
    5.2831    6.9915   -4.2214 H   0  0  0  0  0
    2.3633    6.0570   -4.5742 H   0  0  0  0  0
    3.2393    7.1262   -5.6724 H   0  0  0  0  0
    2.8644    7.6676   -4.0258 H   0  0  0  0  0
    7.9501    5.2739   -5.1381 H   0  0  0  0  0
    8.0034    5.1278   -6.8877 H   0  0  0  0  0
    9.0468    3.0007   -4.9570 H   0  0  0  0  0
    9.3669    3.3051   -7.9939 H   0  0  0  0  0
    8.4483    2.0333   -7.1760 H   0  0  0  0  0
   10.2001    2.1082   -6.9891 H   0  0  0  0  0
   10.5769    5.1139   -6.5470 H   0  0  0  0  0
   11.2864    3.8305   -5.5502 H   0  0  0  0  0
   10.3300    5.1089   -4.7915 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
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 17 43  1  0  0  0
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 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
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 21 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL125326

>  <PubChem CID>
44348681

>  <Formula>
C18H33N3

>  <Molecular Weight>
291.483000

>  <IUPAC Name>
(3S,6R)-3-methyl-7-[(4-methylcyclohexyl)methyl]-6-(2-methylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1CCC(CC1)CN2C(CN3C2=NCC3C)CC(C)C

>  <Isomeric SMILES>
C[C@H]1CN=C2N1C[C@H](N2CC3CCC(CC3)C)CC(C)C

>  <InChI Std. ID>
InChI=1S/C18H33N3/c1-13(2)9-17-12-20-15(4)10-19-18(20)21(17)11-16-7-5-14(3)6-8-16/h13-17H,5-12H2,1-4H3/t14?,15-,16?,17+/m0/s1

>  <InChI Key>
APOUUTUFHCRHAM-ODZFXCKXSA-N

