
 CHEMBL1270474

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.4067    3.1739    1.1541 C   0  0  0  0  0
    2.8545    3.1232    1.6512 C   0  0  0  0  0
    2.9172    2.3451    2.9674 C   0  0  0  0  0
    3.7580    2.5051    0.5621 C   0  0  0  0  0
    5.1708    2.4601    0.9163 N   0  0  0  0  0
    6.0370    1.8286   -0.1449 C   0  0  0  0  0
    7.5645    2.3180   -0.1779 C   0  0  0  0  0
    7.8013    3.8960    0.0222 C   0  0  0  0  0
    8.5285    4.4684   -1.2158 C   0  0  0  0  0
    8.5597    5.9759   -1.2439 C   0  0  0  0  0
    9.5824    6.5312   -1.9425 N   0  0  0  0  0
    9.6635    7.8711   -2.0145 C   0  0  0  0  0
   10.7142    8.4554   -2.7100 C   0  0  0  0  0
   10.8514    9.8436   -2.8066 C   0  0  0  0  0
    9.9183   10.6749   -2.1978 C   0  0  0  0  0
    8.8526   10.1147   -1.4967 C   0  0  0  0  0
    8.7204    8.7172   -1.4018 C   0  0  0  0  0
    7.6673    8.1225   -0.6968 C   0  0  0  0  0
    7.5732    6.7304   -0.6107 C   0  0  0  0  0
    6.4794    6.1039    0.2264 C   0  0  0  0  0
    6.4098    4.5539    0.1060 C   0  0  0  0  0
    5.8089    3.7269    1.3087 C   0  0  0  0  0
    6.1871    4.3909    2.6409 C   0  0  0  0  0
    7.7426    4.5321    2.6048 C   0  0  0  0  0
    8.5134    4.2357    1.4056 C   0  0  0  0  0
    9.9122    4.2918    1.4866 C   0  0  0  0  0
   10.5260    4.6643    2.6827 C   0  0  0  0  0
    9.7848    4.9695    3.8199 C   0  0  0  0  0
    8.3940    4.9010    3.7872 C   0  0  0  0  0
   11.8859    4.7494    2.7783 O   0  0  0  0  0
    5.6876    4.3319   -1.1265 O   0  0  0  0  0
    1.3330    3.7529    0.2275 H   0  0  0  0  0
    0.7572    3.6492    1.8966 H   0  0  0  0  0
    1.0182    2.1688    0.9579 H   0  0  0  0  0
    3.1723    4.1557    1.8425 H   0  0  0  0  0
    2.6022    1.3051    2.8289 H   0  0  0  0  0
    2.2587    2.7998    3.7157 H   0  0  0  0  0
    3.9285    2.3378    3.3841 H   0  0  0  0  0
    3.6018    3.0477   -0.3759 H   0  0  0  0  0
    3.4184    1.4772    0.3769 H   0  0  0  0  0
    5.6086    1.9841   -1.1426 H   0  0  0  0  0
    6.0328    0.7442    0.0180 H   0  0  0  0  0
    8.1163    1.7682    0.5966 H   0  0  0  0  0
    7.9883    1.9916   -1.1357 H   0  0  0  0  0
    8.0215    4.1455   -2.1351 H   0  0  0  0  0
    9.5489    4.0762   -1.2902 H   0  0  0  0  0
   11.4479    7.8105   -3.1870 H   0  0  0  0  0
   11.6876   10.2678   -3.3557 H   0  0  0  0  0
   10.0202   11.7545   -2.2669 H   0  0  0  0  0
    8.1277   10.7709   -1.0214 H   0  0  0  0  0
    6.9277    8.7441   -0.1981 H   0  0  0  0  0
    6.6530    6.4525    1.2461 H   0  0  0  0  0
    5.5191    6.5334   -0.0886 H   0  0  0  0  0
    6.5679    3.0069    1.6351 H   0  0  0  0  0
    5.6932    5.3566    2.7813 H   0  0  0  0  0
    5.9033    3.7527    3.4879 H   0  0  0  0  0
   10.5281    4.0595    0.6247 H   0  0  0  0  0
   10.2959    5.2532    4.7357 H   0  0  0  0  0
    7.8275    5.1201    4.6884 H   0  0  0  0  0
   12.2647    4.6084    1.8949 H   0  0  0  0  0
    4.7765    4.6401   -0.9888 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 31  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1270474

>  <PubChem CID>
52943343

>  <Formula>
C27H30N2O2

>  <Molecular Weight>
414.549000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CN1CCC23CC4=NC5=CC=CC=C5C=C4CC2(C1CC6=C3C=C(C=C6)O)O

>  <Isomeric SMILES>
CC(C)CN1CC[C@]23CC4=NC5=CC=CC=C5C=C4C[C@]2([C@H]1CC6=C3C=C(C=C6)O)O

>  <InChI Std. ID>
InChI=1S/C27H30N2O2/c1-17(2)16-29-10-9-26-15-24-20(11-19-5-3-4-6-23(19)28-24)14-27(26,31)25(29)12-18-7-8-21(30)13-22(18)26/h3-8,11,13,17,25,30-31H,9-10,12,14-16H2,1-2H3/t25-,26-,27-/m1/s1

>  <InChI Key>
BOEFEPHOQDRYQO-ZONZVBGPSA-N

