
 CHEMBL574700

 91 96  0  0  0  0  0  0  0  0999 V2000
    5.3124    3.7832   -6.2695 C   0  0  0  0  0
    3.8939    4.2526   -6.4604 C   0  0  0  0  0
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    3.4863    4.3854   -3.9125 C   0  0  0  0  0
    3.2094    2.9759   -3.3241 C   0  0  0  0  0
    1.8054    2.5900   -3.0763 N   0  0  0  0  0
    1.3233    3.2456   -1.8454 C   0  0  0  0  0
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    4.9032    8.8124   -2.3275 O   0  0  0  0  0
    2.8136    8.9815   -0.6094 O   0  0  0  0  0
    1.6778    1.1242   -2.9297 C   0  0  0  0  0
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    2.7290    2.6062  -14.7422 N   0  0  0  0  0
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    2.4453    5.3127  -15.2944 O   0  0  0  0  0
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    5.7816    3.5195   -7.2236 H   0  0  0  0  0
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    1.7986    5.0007   -9.0597 H   0  0  0  0  0
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    1.0334    5.2181   -4.8656 H   0  0  0  0  0
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    3.6530    2.2704   -4.0347 H   0  0  0  0  0
    3.7944    2.8547   -2.4006 H   0  0  0  0  0
    2.0230    3.1107   -1.0100 H   0  0  0  0  0
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    1.1651    6.9981   -0.6431 H   0  0  0  0  0
    4.9742    6.5848   -3.7787 H   0  0  0  0  0
    5.5546    8.6170   -3.0227 H   0  0  0  0  0
    3.5779    9.5441   -0.8453 H   0  0  0  0  0
    0.6752    0.8814   -2.5532 H   0  0  0  0  0
    2.3907    0.7446   -2.1862 H   0  0  0  0  0
    1.6739   -0.7158   -4.0378 H   0  0  0  0  0
    2.8716    0.4144   -4.6135 H   0  0  0  0  0
    0.9845    1.8828   -5.5382 H   0  0  0  0  0
   -0.1726    0.6533   -5.0075 H   0  0  0  0  0
    2.2960    1.4583   -7.6918 H   0  0  0  0  0
    2.1967   -1.7016  -10.2081 H   0  0  0  0  0
    3.1280   -0.2236   -9.9946 H   0  0  0  0  0
    1.0864    1.1190  -10.6209 H   0  0  0  0  0
    0.2056   -0.3765  -10.9301 H   0  0  0  0  0
    1.9001   -1.0455  -12.6200 H   0  0  0  0  0
    2.8019    0.4365  -12.3421 H   0  0  0  0  0
    0.4097    2.3719  -12.2142 H   0  0  0  0  0
    0.0695    2.4881  -13.9127 H   0  0  0  0  0
    1.8765    3.9907  -13.3450 H   0  0  0  0  0
    2.8456    2.7072  -12.6254 H   0  0  0  0  0
    3.0736    1.0113  -16.0861 H   0  0  0  0  0
    3.6067    0.6886  -14.4263 H   0  0  0  0  0
    0.7348    0.7729  -15.4641 H   0  0  0  0  0
    1.6063   -0.6400  -14.9171 H   0  0  0  0  0
    5.3429    1.8266  -14.8329 H   0  0  0  0  0
    7.2741    3.2287  -15.2934 H   0  0  0  0  0
    6.9966    5.6521  -15.7366 H   0  0  0  0  0
    4.7637    6.6560  -15.7276 H   0  0  0  0  0
    2.6548    7.3334  -15.7523 H   0  0  0  0  0
    1.1330    6.5747  -16.2179 H   0  0  0  0  0
    2.5803    6.2196  -17.1723 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL574700

>  <PubChem CID>
44537919

>  <Formula>
C36H46N6O3

>  <Molecular Weight>
610.803000

>  <IUPAC Name>
3-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]propyl]-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=CC=C1C2CN(CCC3=CC(=C(C=C23)O)O)CCCN4C=C(N=N4)CCCN5CCN(CC5)C6=CC=CC=C6OC

>  <Isomeric SMILES>
CC1=CC=CC=C1C2CN(CCC3=CC(=C(C=C23)O)O)CCCN4C=C(N=N4)CCCN5CCN(CC5)C6=CC=CC=C6OC

>  <InChI Std. ID>
InChI=1S/C36H46N6O3/c1-27-9-3-4-11-30(27)32-26-40(18-14-28-23-34(43)35(44)24-31(28)32)16-8-17-42-25-29(37-38-42)10-7-15-39-19-21-41(22-20-39)33-12-5-6-13-36(33)45-2/h3-6,9,11-13,23-25,32,43-44H,7-8,10,14-22,26H2,1-2H3

>  <InChI Key>
ACWOUFNDQFUXQN-UHFFFAOYSA-N

