
 CHEMBL3670930

 74 77  0  0  0  0  0  0  0  0999 V2000
    4.0650    3.7068   -1.9718 C   0  0  0  0  0
    3.4702    2.4215   -1.4171 C   0  0  0  0  0
    3.3789    2.4353    0.0738 C   0  0  0  0  0
    4.4478    2.0720    0.7890 N   0  0  0  0  0
    4.0680    2.1988    2.0835 N   0  0  0  0  0
    4.8289    1.9303    3.2303 C   0  0  0  0  0
    4.2752    2.1202    4.4408 C   0  0  0  0  0
    2.8656    2.6227    4.4566 C   0  0  0  0  0
    2.1573    2.8937    3.3989 N   0  0  0  0  0
    2.7550    2.6666    2.1880 C   0  0  0  0  0
    2.2793    2.8065    0.8954 C   0  0  0  0  0
    0.9319    3.2903    0.4792 C   0  0  0  0  0
    0.0012    2.1018    0.5496 C   0  0  0  0  0
   -0.6745    1.8005    1.7417 C   0  0  0  0  0
   -1.5106    0.6839    1.8308 C   0  0  0  0  0
   -1.6952   -0.1519    0.7264 C   0  0  0  0  0
   -1.0293    0.1488   -0.4677 C   0  0  0  0  0
   -0.1960    1.2679   -0.5586 C   0  0  0  0  0
   -2.4829   -1.3881    0.8058 C   0  0  0  0  0
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   -4.5075   -2.7622    1.5590 C   0  0  0  0  0
   -5.9890   -2.4752    1.2704 C   0  0  0  0  0
   -6.2439   -2.2024   -0.2065 C   0  0  0  0  0
   -5.6859   -3.2259   -1.0803 N   0  0  0  0  0
   -4.3353   -3.7061   -0.7942 C   0  0  0  0  0
   -4.0886   -3.9544    0.6887 C   0  0  0  0  0
   -6.2104   -3.3232   -2.3671 C   0  0  0  0  0
   -7.2674   -2.8099   -2.7160 O   0  0  0  0  0
   -5.4107   -4.0625   -3.1766 O   0  0  0  0  0
   -5.8371   -4.4839   -4.4940 C   0  0  0  0  0
   -4.6609   -5.3161   -5.0294 C   0  0  0  0  0
   -7.0701   -5.3852   -4.3822 C   0  0  0  0  0
   -6.0668   -3.3005   -5.4380 C   0  0  0  0  0
   -4.4023   -3.1870    2.9234 O   0  0  0  0  0
    2.2291    2.8395    5.8067 C   0  0  0  0  0
    6.2325    1.4434    3.0461 C   0  0  0  0  0
    4.1199    3.6586   -3.0639 H   0  0  0  0  0
    5.0773    3.8731   -1.5878 H   0  0  0  0  0
    3.4553    4.5746   -1.6987 H   0  0  0  0  0
    4.0835    1.5709   -1.7397 H   0  0  0  0  0
    2.4796    2.2681   -1.8559 H   0  0  0  0  0
    4.7895    1.9389    5.3743 H   0  0  0  0  0
    0.9480    3.7051   -0.5349 H   0  0  0  0  0
    0.5802    4.0926    1.1386 H   0  0  0  0  0
   -0.5268    2.4233    2.6223 H   0  0  0  0  0
   -1.9854    0.4604    2.7823 H   0  0  0  0  0
   -1.1467   -0.4902   -1.3402 H   0  0  0  0  0
    0.3067    1.4721   -1.4999 H   0  0  0  0  0
   -2.0277   -2.2348    0.3000 H   0  0  0  0  0
   -4.0687   -0.6296    1.9410 H   0  0  0  0  0
   -6.3522   -1.6359    1.8772 H   0  0  0  0  0
   -6.5891   -3.3400    1.5878 H   0  0  0  0  0
   -7.3243   -2.1257   -0.3751 H   0  0  0  0  0
   -5.8061   -1.2425   -0.5049 H   0  0  0  0  0
   -4.1525   -4.6438   -1.3311 H   0  0  0  0  0
   -3.6389   -2.9682   -1.2057 H   0  0  0  0  0
   -4.6633   -4.8387    1.0001 H   0  0  0  0  0
   -3.0411   -4.2291    0.8642 H   0  0  0  0  0
   -3.7620   -4.6967   -5.1352 H   0  0  0  0  0
   -4.8870   -5.7631   -6.0028 H   0  0  0  0  0
   -4.3992   -6.1184   -4.3294 H   0  0  0  0  0
   -7.9569   -4.8200   -4.0787 H   0  0  0  0  0
   -6.9154   -6.1573   -3.6195 H   0  0  0  0  0
   -7.2983   -5.8747   -5.3342 H   0  0  0  0  0
   -6.9122   -2.6811   -5.1261 H   0  0  0  0  0
   -6.2712   -3.6441   -6.4581 H   0  0  0  0  0
   -5.1892   -2.6447   -5.4627 H   0  0  0  0  0
   -4.6123   -2.4284    3.4928 H   0  0  0  0  0
    2.8643    2.4676    6.6148 H   0  0  0  0  0
    1.2707    2.3130    5.8437 H   0  0  0  0  0
    2.0548    3.9090    5.9541 H   0  0  0  0  0
    6.7289    1.2641    4.0059 H   0  0  0  0  0
    6.8287    2.1825    2.5003 H   0  0  0  0  0
    6.2456    0.5018    2.4871 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
 36 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3670930

>  <PubChem CID>
68379060

>  <Formula>
C29H38N4O3

>  <Molecular Weight>
490.648000

>  <IUPAC Name>
tert-butyl 4-[(E)-2-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]ethenyl]-4-hydroxypiperidine-1-carboxylate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CC4(CCN(CC4)C(=O)OC(C)(C)C)O)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/C4(CCN(CC4)C(=O)OC(C)(C)C)O)C)C

>  <InChI Std. ID>
InChI=1S/C29H38N4O3/c1-7-25-24(26-30-20(2)18-21(3)33(26)31-25)19-23-10-8-22(9-11-23)12-13-29(35)14-16-32(17-15-29)27(34)36-28(4,5)6/h8-13,18,35H,7,14-17,19H2,1-6H3/b13-12+

>  <InChI Key>
AQGKSOBZBXOUSV-OUKQBFOZSA-N

