
 CHEMBL1080571

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.1701   -0.4203   -2.3282 C   0  0  0  0  0
    2.7932   -0.1526   -0.8825 C   0  0  0  0  0
    3.0161    1.2309   -0.5130 N   0  0  0  0  0
    2.1299    2.2595   -0.5578 C   0  0  0  0  0
    2.7910    3.3858   -0.1042 C   0  0  0  0  0
    2.0839    4.7165   -0.0414 C   0  0  0  0  0
    0.6427    4.4982    0.2962 N   0  0  0  0  0
    0.0143    3.5772   -0.6856 C   0  0  0  0  0
    0.6910    2.1980   -0.9192 C   0  0  0  0  0
    0.2246    4.2540    1.7045 C   0  0  0  0  0
    0.6749    2.9675    2.3943 C   0  0  0  0  0
    1.9133    2.8365    3.0372 C   0  0  0  0  0
    2.2783    1.6406    3.6639 C   0  0  0  0  0
    1.4094    0.5529    3.6602 C   0  0  0  0  0
    0.1732    0.6597    3.0328 C   0  0  0  0  0
   -0.1919    1.8559    2.4111 C   0  0  0  0  0
    0.3894    5.5400    2.5709 C   0  0  0  0  0
    1.3135    5.7304    3.3646 O   0  0  0  0  0
   -0.5243    6.5571    2.4250 N   0  0  0  0  0
   -1.6764    6.5835    1.5595 C   0  0  0  0  0
    2.8173    5.8779    0.6671 C   0  0  0  0  0
    3.7534    6.5359   -0.2165 O   0  0  0  0  0
    3.2192    7.3093   -1.2171 C   0  0  0  0  0
    3.9794    7.3899   -2.3849 C   0  0  0  0  0
    3.5179    8.1163   -3.4878 C   0  0  0  0  0
    2.2943    8.7906   -3.4284 C   0  0  0  0  0
    1.5454    8.7281   -2.2481 C   0  0  0  0  0
    2.0072    7.9978   -1.1480 C   0  0  0  0  0
    1.7681    9.5539   -4.6083 C   0  0  0  0  0
    4.0966    2.9172    0.2039 C   0  0  0  0  0
    4.2281    1.6090   -0.0700 N   0  0  0  0  0
    5.2552    3.6412    0.7817 C   0  0  0  0  0
    2.9748   -1.4657   -2.5859 H   0  0  0  0  0
    4.2321   -0.2179   -2.5029 H   0  0  0  0  0
    2.5940    0.2136   -3.0109 H   0  0  0  0  0
    3.3841   -0.7791   -0.2040 H   0  0  0  0  0
    1.7380   -0.3862   -0.7110 H   0  0  0  0  0
    2.0552    5.0185   -1.0986 H   0  0  0  0  0
    0.0089    4.1056   -1.6497 H   0  0  0  0  0
   -1.0495    3.4307   -0.4605 H   0  0  0  0  0
    0.5778    1.9117   -1.9704 H   0  0  0  0  0
    0.1885    1.4361   -0.3156 H   0  0  0  0  0
   -0.8686    4.1490    1.6647 H   0  0  0  0  0
    2.6188    3.6634    3.0619 H   0  0  0  0  0
    3.2458    1.5625    4.1522 H   0  0  0  0  0
    1.6981   -0.3741    4.1476 H   0  0  0  0  0
   -0.5084   -0.1864    3.0279 H   0  0  0  0  0
   -1.1649    1.9118    1.9285 H   0  0  0  0  0
   -0.3458    7.3487    3.0303 H   0  0  0  0  0
   -2.3906    5.8240    1.8883 H   0  0  0  0  0
   -1.3743    6.3879    0.5289 H   0  0  0  0  0
   -2.1370    7.5719    1.6263 H   0  0  0  0  0
    3.3841    5.5207    1.5312 H   0  0  0  0  0
    2.1323    6.6287    1.0624 H   0  0  0  0  0
    4.9289    6.8643   -2.4476 H   0  0  0  0  0
    4.1206    8.1456   -4.3924 H   0  0  0  0  0
    0.5942    9.2505   -2.1770 H   0  0  0  0  0
    1.3956    7.9965   -0.2531 H   0  0  0  0  0
    0.8746    9.0615   -5.0049 H   0  0  0  0  0
    2.5088    9.6129   -5.4121 H   0  0  0  0  0
    1.5134   10.5775   -4.3152 H   0  0  0  0  0
    6.1447    3.0011    0.8254 H   0  0  0  0  0
    5.0359    3.9586    1.8054 H   0  0  0  0  0
    5.5085    4.5179    0.1812 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5 30  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080571

>  <PubChem CID>
46880450

>  <Formula>
C26H32N4O2

>  <Molecular Weight>
432.568000

>  <IUPAC Name>
(2R)-2-[(4R)-1-ethyl-3-methyl-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-methyl-2-phenylacetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C2=C(C(N(CC2)C(C3=CC=CC=C3)C(=O)NC)COC4=CC=C(C=C4)C)C(=N1)C

>  <Isomeric SMILES>
CCN1C2=C([C@@H](N(CC2)[C@H](C3=CC=CC=C3)C(=O)NC)COC4=CC=C(C=C4)C)C(=N1)C

>  <InChI Std. ID>
InChI=1S/C26H32N4O2/c1-5-30-22-15-16-29(25(26(31)27-4)20-9-7-6-8-10-20)23(24(22)19(3)28-30)17-32-21-13-11-18(2)12-14-21/h6-14,23,25H,5,15-17H2,1-4H3,(H,27,31)/t23-,25+/m0/s1

>  <InChI Key>
AEGZZSHIIWIBBQ-UKILVPOCSA-N

