
 CHEMBL356315

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.0452   -1.2909    1.8066 C   0  0  0  0  0
    1.2230   -1.1977    0.5256 C   0  0  0  0  0
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    2.8076   -2.5027   -0.8869 N   0  0  0  0  0
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   -4.8015   -3.2838   -6.8240 N   0  0  0  0  0
   -4.7569   -4.5966   -6.7814 C   0  0  0  0  0
    0.3025   -2.3064    0.5374 O   0  0  0  0  0
    1.3796   -1.3038    2.6770 H   0  0  0  0  0
    2.7285   -0.4449    1.9159 H   0  0  0  0  0
    2.6211   -2.2214    1.8497 H   0  0  0  0  0
    0.6197   -0.2824    0.5616 H   0  0  0  0  0
    1.2999   -1.2374   -1.5973 H   0  0  0  0  0
    4.6893   -0.7852   -0.0612 H   0  0  0  0  0
    5.9892    1.2982   -0.3073 H   0  0  0  0  0
    4.9615    3.2979   -1.3568 H   0  0  0  0  0
    2.6198    3.2038   -2.1683 H   0  0  0  0  0
    1.3046    1.1354   -1.9288 H   0  0  0  0  0
    2.2583   -3.2146   -0.3981 H   0  0  0  0  0
    3.7007   -2.1737   -2.7581 H   0  0  0  0  0
    4.8787   -4.0133   -1.4795 H   0  0  0  0  0
    4.4678   -4.4120   -3.1379 H   0  0  0  0  0
    3.9462   -6.3128   -1.6609 H   0  0  0  0  0
    2.9845   -5.3109   -0.6177 H   0  0  0  0  0
    0.3060   -4.7657   -3.1612 H   0  0  0  0  0
    0.7856   -4.3411   -1.5595 H   0  0  0  0  0
    2.2490   -3.5369   -4.1312 H   0  0  0  0  0
    1.2056   -2.5092   -3.1961 H   0  0  0  0  0
    3.0880   -7.2097   -3.5519 H   0  0  0  0  0
    2.7650   -5.7307   -4.4499 H   0  0  0  0  0
    0.2947   -6.3636   -4.4256 H   0  0  0  0  0
    0.6998   -7.8178   -3.5317 H   0  0  0  0  0
    2.1579   -8.5361   -5.4856 H   0  0  0  0  0
    1.6416   -7.0998   -6.3686 H   0  0  0  0  0
    0.6228  -10.7225   -5.9438 H   0  0  0  0  0
   -1.7647  -11.0898   -6.5936 H   0  0  0  0  0
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   -4.1044   -9.5990   -7.0434 H   0  0  0  0  0
   -1.6473   -3.8445   -6.9997 H   0  0  0  0  0
   -5.6166   -5.2418   -6.6835 H   0  0  0  0  0
   -0.2960   -2.1949   -0.2207 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 34  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
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  9 44  1  0  0  0
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 27 64  1  0  0  0
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 29 30  1  0  0  0
 29 33  1  0  0  0
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 33 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356315

>  <PubChem CID>
10813769

>  <Formula>
C27H34N6O

>  <Molecular Weight>
458.610000

>  <IUPAC Name>
(1R,2S)-1-phenyl-1-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-2-ol

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C(C1=CC=CC=C1)NC2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5)O

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=CC=C1)NC2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5)O

>  <InChI Std. ID>
InChI=1S/C27H34N6O/c1-20(34)27(21-6-3-2-4-7-21)31-23-11-14-32(15-12-23)13-5-8-22-17-28-26-10-9-24(16-25(22)26)33-18-29-30-19-33/h2-4,6-7,9-10,16-20,23,27-28,31,34H,5,8,11-15H2,1H3/t20-,27-/m0/s1

>  <InChI Key>
AMZZHMUOOCFWEG-DCFHFQCYSA-N

