
 CHEMBL2147917

 56 61  0  0  0  0  0  0  0  0999 V2000
    1.3390    1.3634    0.0321 C   0  0  0  0  0
    2.6911    1.1326    0.4928 N   0  0  0  0  0
    3.5779    0.4503   -0.5130 C   0  0  0  0  0
    5.1442    0.7734   -0.3788 C   0  0  0  0  0
    5.5219    2.3132   -0.0998 C   0  0  0  0  0
    6.4209    2.8333   -1.2445 C   0  0  0  0  0
    6.5852    4.3324   -1.2534 C   0  0  0  0  0
    5.6227    5.1701   -0.6917 C   0  0  0  0  0
    4.4212    4.6400    0.0595 C   0  0  0  0  0
    4.2030    3.1105   -0.1239 C   0  0  0  0  0
    3.4062    2.3189    0.9861 C   0  0  0  0  0
    3.7115    2.9072    2.3696 C   0  0  0  0  0
    5.2707    2.8843    2.4893 C   0  0  0  0  0
    6.1241    2.5424    1.3577 C   0  0  0  0  0
    7.5060    2.4511    1.5757 C   0  0  0  0  0
    8.0309    2.7241    2.8394 C   0  0  0  0  0
    7.2143    3.0734    3.9107 C   0  0  0  0  0
    5.8343    3.1508    3.7418 C   0  0  0  0  0
    9.3762    2.6634    3.0704 O   0  0  0  0  0
    3.5858    2.9986   -1.4265 O   0  0  0  0  0
    5.8372    6.5489   -0.7736 C   0  0  0  0  0
    6.9776    7.0495   -1.4127 C   0  0  0  0  0
    7.2280    8.4308   -1.5132 C   0  0  0  0  0
    8.3742    8.9069   -2.1512 C   0  0  0  0  0
    9.2720    7.9929   -2.6928 C   0  0  0  0  0
    9.0182    6.6183   -2.5899 C   0  0  0  0  0
    7.8861    6.1258   -1.9571 C   0  0  0  0  0
    7.6945    4.7977   -1.8822 N   0  0  0  0  0
    8.4943   10.2680   -2.1762 O   0  0  0  0  0
    9.6581   10.7991   -2.7981 C   0  0  0  0  0
    0.7445    1.8389    0.8200 H   0  0  0  0  0
    0.8520    0.4092   -0.1980 H   0  0  0  0  0
    1.2800    1.9901   -0.8612 H   0  0  0  0  0
    3.2647    0.6863   -1.5373 H   0  0  0  0  0
    3.4456   -0.6325   -0.4013 H   0  0  0  0  0
    5.5548    0.1487    0.4261 H   0  0  0  0  0
    5.6266    0.4272   -1.3014 H   0  0  0  0  0
    5.9846    2.5626   -2.2157 H   0  0  0  0  0
    7.4060    2.3544   -1.2226 H   0  0  0  0  0
    4.5675    4.9392    1.0992 H   0  0  0  0  0
    3.5302    5.1748   -0.2956 H   0  0  0  0  0
    4.0554    1.5178    1.3575 H   0  0  0  0  0
    3.3107    3.9175    2.4917 H   0  0  0  0  0
    3.2753    2.2823    3.1605 H   0  0  0  0  0
    8.1787    2.1788    0.7701 H   0  0  0  0  0
    7.6577    3.2769    4.8816 H   0  0  0  0  0
    5.2057    3.4030    4.5916 H   0  0  0  0  0
    9.8256    2.4979    2.2251 H   0  0  0  0  0
    2.7102    3.4163   -1.3722 H   0  0  0  0  0
    5.1186    7.2338   -0.3294 H   0  0  0  0  0
    6.5268    9.1461   -1.0902 H   0  0  0  0  0
   10.1777    8.3059   -3.2011 H   0  0  0  0  0
    9.7263    5.9115   -3.0161 H   0  0  0  0  0
    9.6073   11.8898   -2.7258 H   0  0  0  0  0
    9.6919   10.5368   -3.8606 H   0  0  0  0  0
   10.5663   10.4729   -2.2805 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 42  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
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2147917

>  <PubChem CID>
71461876

>  <Formula>
C25H26N2O3

>  <Molecular Weight>
402.494000

>  <IUPAC Name>


>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC23CC4=C(CC2(C1CC5=C3C=C(C=C5)O)O)C=C6C=C(C=CC6=N4)OC

>  <Isomeric SMILES>
CN1CC[C@]23CC4=C(C[C@]2([C@H]1CC5=C3C=C(C=C5)O)O)C=C6C=C(C=CC6=N4)OC

>  <InChI Std. ID>
InChI=1S/C25H26N2O3/c1-27-8-7-24-14-22-17(9-16-10-19(30-2)5-6-21(16)26-22)13-25(24,29)23(27)11-15-3-4-18(28)12-20(15)24/h3-6,9-10,12,23,28-29H,7-8,11,13-14H2,1-2H3/t23-,24-,25-/m1/s1

>  <InChI Key>
AVKJLWDSLYEXEQ-UBFVSLLYSA-N

