
 CHEMBL3589710

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.9286    1.4314   -0.7750 C   0  0  0  0  0
    4.3792    1.4744   -0.2822 C   0  0  0  0  0
    4.9719    0.0600   -0.3302 C   0  0  0  0  0
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    6.7898    1.6427   -2.6217 N   0  0  0  0  0
    7.3658    1.9124   -1.4643 C   0  0  0  0  0
    6.5813    2.6199   -0.5818 N   0  0  0  0  0
    6.8796    2.9448    0.8052 C   0  0  0  0  0
    8.3422    3.4135    1.0223 C   0  0  0  0  0
    9.2263    2.2264    0.9884 N   0  0  0  0  0
   10.3641    2.0769    1.9200 C   0  0  0  0  0
   11.0267    0.7574    1.4365 C   0  0  0  0  0
   10.6466    0.7596    0.0120 N   0  0  0  0  0
    9.4698    1.4809   -0.1544 C   0  0  0  0  0
    8.7175    1.3566   -1.2532 C   0  0  0  0  0
   10.4404   -0.4912    2.1267 C   0  0  0  0  0
   10.7376   -0.6030    3.6039 C   0  0  0  0  0
   12.0544   -0.7257    4.0665 C   0  0  0  0  0
   12.3127   -0.8658    5.4312 C   0  0  0  0  0
   11.2585   -0.8922    6.3356 C   0  0  0  0  0
    9.9442   -0.7729    5.8992 C   0  0  0  0  0
    9.6858   -0.6286    4.5340 C   0  0  0  0  0
   11.5577   -1.0476    7.6564 O   0  0  0  0  0
    8.4697    4.1834    2.3625 C   0  0  0  0  0
    7.6618    5.4556    2.4880 C   0  0  0  0  0
    7.8405    6.5201    1.5943 C   0  0  0  0  0
    7.1163    7.7041    1.7504 C   0  0  0  0  0
    6.2128    7.8387    2.8027 C   0  0  0  0  0
    6.0324    6.7903    3.7016 C   0  0  0  0  0
    6.7544    5.6062    3.5472 C   0  0  0  0  0
    2.4724    2.4254   -0.7363 H   0  0  0  0  0
    2.3296    0.7657   -0.1438 H   0  0  0  0  0
    2.8562    1.0600   -1.8021 H   0  0  0  0  0
    4.3421    1.7674    0.7755 H   0  0  0  0  0
    5.0568   -0.3127   -1.3558 H   0  0  0  0  0
    4.3383   -0.6411    0.2241 H   0  0  0  0  0
    5.9628    0.0244    0.1326 H   0  0  0  0  0
    4.7086    3.5289   -0.9273 H   0  0  0  0  0
    5.4501    3.1918   -3.1107 H   0  0  0  0  0
    4.6908    1.5979   -2.9716 H   0  0  0  0  0
    6.6725    2.0762    1.4424 H   0  0  0  0  0
    6.1852    3.7349    1.1099 H   0  0  0  0  0
    8.6373    4.0868    0.2064 H   0  0  0  0  0
   10.0523    2.0380    2.9666 H   0  0  0  0  0
   11.0643    2.9094    1.7774 H   0  0  0  0  0
   12.1151    0.7999    1.5461 H   0  0  0  0  0
   10.6726   -0.1229   -0.4879 H   0  0  0  0  0
    9.0617    0.7348   -2.0726 H   0  0  0  0  0
   10.8307   -1.3935    1.6369 H   0  0  0  0  0
    9.3536   -0.5297    1.9698 H   0  0  0  0  0
   12.8900   -0.7304    3.3702 H   0  0  0  0  0
   13.3341   -0.9678    5.7871 H   0  0  0  0  0
    9.1138   -0.7976    6.5976 H   0  0  0  0  0
    8.6536   -0.5463    4.1984 H   0  0  0  0  0
   10.7280   -1.0956    8.1590 H   0  0  0  0  0
    9.5155    4.4739    2.5280 H   0  0  0  0  0
    8.2114    3.5065    3.1875 H   0  0  0  0  0
    8.5544    6.4452    0.7764 H   0  0  0  0  0
    7.2644    8.5265    1.0550 H   0  0  0  0  0
    5.6558    8.7638    2.9270 H   0  0  0  0  0
    5.3358    6.8977    4.5289 H   0  0  0  0  0
    6.6092    4.8051    4.2687 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
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 11 12  1  0  0  0
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 13 14  1  0  0  0
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 25 26  1  0  0  0
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 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3589710

>  <PubChem CID>
122181057

>  <Formula>
C26H32N4O

>  <Molecular Weight>
416.569000

>  <IUPAC Name>
4-[[(2S,5S,8S)-5-benzyl-8-propan-2-yl-2,3,5,6,8,9-hexahydro-1H-diimidazo[1,3-c:1',3'-g][1,4]diazepin-2-yl]methyl]phenol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1CN=C2N1CC(N3CC(NC3=C2)CC4=CC=C(C=C4)O)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)[C@H]1CN=C2N1C[C@@H](N3C[C@@H](NC3=C2)CC4=CC=C(C=C4)O)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H32N4O/c1-18(2)24-15-27-25-14-26-28-21(12-20-8-10-23(31)11-9-20)16-29(26)22(17-30(24)25)13-19-6-4-3-5-7-19/h3-11,14,18,21-22,24,28,31H,12-13,15-17H2,1-2H3/t21-,22-,24+/m0/s1

>  <InChI Key>
AWUVNSPAQOHJHW-WPFOTENUSA-N

