
 CHEMBL72409

 76 81  0  0  0  0  0  0  0  0999 V2000
    1.9563    1.6540    2.5855 C   0  0  0  0  0
    3.3743    1.1808    2.3124 C   0  0  0  0  0
    3.7671    1.3622    0.8426 C   0  0  0  0  0
    5.1692    0.8959    0.6192 C   0  0  0  0  0
    6.2304    1.6668    0.7152 N   0  0  0  0  0
    7.3205    0.8401    0.5752 C   0  0  0  0  0
    6.9086   -0.4847    0.5331 C   0  0  0  0  0
    5.5414   -0.4036    0.3299 N   0  0  0  0  0
    4.6444   -1.4807   -0.0734 C   0  0  0  0  0
    4.3943   -1.5024   -1.5676 C   0  0  0  0  0
    5.4021   -1.8973   -2.4534 C   0  0  0  0  0
    5.1874   -1.9171   -3.8347 C   0  0  0  0  0
    3.9476   -1.5641   -4.3895 C   0  0  0  0  0
    2.9299   -1.1923   -3.4973 C   0  0  0  0  0
    3.1517   -1.1494   -2.1102 C   0  0  0  0  0
    3.7423   -1.6361   -5.8574 C   0  0  0  0  0
    4.0715   -2.8524   -6.5051 C   0  0  0  0  0
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    1.8929    1.4941   -6.6437 N   0  0  0  0  0
    2.0014    2.5760   -5.8608 N   0  0  0  0  0
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    3.5540    1.3661   -5.1174 N   0  0  0  0  0
    7.7033   -1.7278    0.6488 C   0  0  0  0  0
    8.2185   -2.0358   -0.6318 O   0  0  0  0  0
    8.7133    1.4009    0.5271 C   0  0  0  0  0
    9.0229    1.9161   -0.8178 N   0  0  0  0  0
    9.0288    0.8545   -1.8481 C   0  0  0  0  0
    9.3724    1.3846   -3.2581 C   0  0  0  0  0
   10.6648    2.1117   -3.2459 N   0  0  0  0  0
   10.6542    3.1904   -2.2308 C   0  0  0  0  0
   10.3257    2.6105   -0.8347 C   0  0  0  0  0
   10.9378    2.6073   -4.5440 C   0  0  0  0  0
   11.3462    1.7064   -5.5308 C   0  0  0  0  0
   11.5802    2.1565   -6.8286 C   0  0  0  0  0
   11.3973    3.4994   -7.1195 C   0  0  0  0  0
   11.0070    4.3346   -6.0896 C   0  0  0  0  0
   10.7903    3.9210   -4.8216 N   0  0  0  0  0
    1.7100    1.5156    3.6430 H   0  0  0  0  0
    1.2330    1.0873    1.9919 H   0  0  0  0  0
    1.8439    2.7160    2.3477 H   0  0  0  0  0
    3.4605    0.1257    2.5999 H   0  0  0  0  0
    4.0673    1.7378    2.9561 H   0  0  0  0  0
    3.7032    2.4248    0.5771 H   0  0  0  0  0
    3.0632    0.8383    0.1909 H   0  0  0  0  0
    3.7081   -1.3696    0.4841 H   0  0  0  0  0
    5.0727   -2.4366    0.2425 H   0  0  0  0  0
    6.3795   -2.1876   -2.0843 H   0  0  0  0  0
    6.0133   -2.2098   -4.4802 H   0  0  0  0  0
    1.9472   -0.9177   -3.8746 H   0  0  0  0  0
    2.3358   -0.8330   -1.4649 H   0  0  0  0  0
    4.4449   -3.6929   -5.9209 H   0  0  0  0  0
    4.2028   -3.9725   -8.3439 H   0  0  0  0  0
    3.3256   -2.1116   -9.7340 H   0  0  0  0  0
    2.7136    0.0232   -8.6808 H   0  0  0  0  0
    1.3895    3.3810   -5.9608 H   0  0  0  0  0
    7.1164   -2.5735    1.0160 H   0  0  0  0  0
    8.5423   -1.5794    1.3372 H   0  0  0  0  0
    8.9023   -2.7134   -0.5017 H   0  0  0  0  0
    9.4453    0.6477    0.8416 H   0  0  0  0  0
    8.7628    2.2216    1.2542 H   0  0  0  0  0
    8.0414    0.3883   -1.9266 H   0  0  0  0  0
    9.7514    0.0732   -1.5774 H   0  0  0  0  0
    9.4176    0.5242   -3.9375 H   0  0  0  0  0
    8.5633    2.0437   -3.6030 H   0  0  0  0  0
   11.6418    3.6665   -2.1851 H   0  0  0  0  0
    9.9086    3.9604   -2.4711 H   0  0  0  0  0
   11.1269    1.9236   -0.5305 H   0  0  0  0  0
   10.3119    3.4392   -0.1172 H   0  0  0  0  0
   11.4882    0.6600   -5.2836 H   0  0  0  0  0
   11.8974    1.4620   -7.5999 H   0  0  0  0  0
   11.5571    3.8870   -8.1185 H   0  0  0  0  0
   10.8458    5.3949   -6.2586 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 43  1  0  0  0
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  6 29  1  0  0  0
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  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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  9 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL72409

>  <PubChem CID>
44311449

>  <Formula>
C31H35N9O

>  <Molecular Weight>
549.683000

>  <IUPAC Name>
[2-propyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)CN5CCN(CC5)C6=CC=CC=N6

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)CN5CCN(CC5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C31H35N9O/c1-2-7-30-33-27(21-38-16-18-39(19-17-38)29-10-5-6-15-32-29)28(22-41)40(30)20-23-11-13-24(14-12-23)25-8-3-4-9-26(25)31-34-36-37-35-31/h3-6,8-15,41H,2,7,16-22H2,1H3,(H,34,35,36,37)

>  <InChI Key>
BJASFIMUPNVGKL-UHFFFAOYSA-N

