
 CHEMBL1794795

 57 58  0  0  0  0  0  0  0  0999 V2000
    2.0119    2.0317   -3.1998 C   0  0  0  0  0
    3.3765    1.6275   -2.6601 C   0  0  0  0  0
    4.0708    2.7981   -1.9429 C   0  0  0  0  0
    5.3140    2.4326   -1.2356 N   0  0  0  0  0
    6.2752    1.6996   -2.0855 C   0  0  0  0  0
    6.8329    2.4722   -3.2884 C   0  0  0  0  0
    7.7894    1.6072   -4.0979 C   0  0  0  0  0
    5.9295    3.5667   -0.4699 C   0  0  0  0  0
    4.9165    4.2873    0.4473 C   0  0  0  0  0
    5.5611    5.3085    1.3462 C   0  0  0  0  0
    6.8666    5.1282    1.8152 C   0  0  0  0  0
    7.4204    6.0637    2.6999 C   0  0  0  0  0
    6.6904    7.1822    3.0994 C   0  0  0  0  0
    5.3878    7.3594    2.6424 C   0  0  0  0  0
    4.8222    6.4226    1.7777 C   0  0  0  0  0
    8.6966    5.9793    3.1850 O   0  0  0  0  0
    9.2052    4.6584    3.1651 C   0  0  0  0  0
    8.8531    3.7512    1.9895 C   0  0  0  0  0
    9.5664    2.7961    1.6800 O   0  0  0  0  0
    7.6349    4.0288    1.3852 N   0  0  0  0  0
    7.1101    3.0833    0.4114 C   0  0  0  0  0
    0.3716    0.0756    1.4655 C   0  0  0  0  0
   -0.5501    1.0382    1.3263 C   0  0  0  0  0
   -1.6815    0.8142    0.4256 C   0  0  0  0  0
   -1.8613   -0.1364   -0.3093 O   0  0  0  0  0
   -2.5542    1.8284    0.5167 O   0  0  0  0  0
    1.5269    0.1981    2.3542 C   0  0  0  0  0
    2.3292   -0.6906    2.5678 O   0  0  0  0  0
    1.6403    1.4037    2.9322 O   0  0  0  0  0
    1.5435    1.1848   -3.7115 H   0  0  0  0  0
    2.1023    2.8544   -3.9159 H   0  0  0  0  0
    1.3463    2.3481   -2.3905 H   0  0  0  0  0
    3.9797    1.2735   -3.5029 H   0  0  0  0  0
    3.2490    0.7879   -1.9663 H   0  0  0  0  0
    3.3421    3.1681   -1.2142 H   0  0  0  0  0
    4.2551    3.6122   -2.6545 H   0  0  0  0  0
    5.8091    0.7712   -2.4371 H   0  0  0  0  0
    7.1067    1.3292   -1.4762 H   0  0  0  0  0
    7.3683    3.3681   -2.9570 H   0  0  0  0  0
    6.0222    2.8001   -3.9476 H   0  0  0  0  0
    8.6393    1.2854   -3.4876 H   0  0  0  0  0
    8.1782    2.1697   -4.9525 H   0  0  0  0  0
    7.2829    0.7154   -4.4809 H   0  0  0  0  0
    6.3149    4.3151   -1.1760 H   0  0  0  0  0
    4.3867    3.5618    1.0780 H   0  0  0  0  0
    4.1729    4.8073   -0.1684 H   0  0  0  0  0
    7.1361    7.9093    3.7730 H   0  0  0  0  0
    4.8131    8.2252    2.9619 H   0  0  0  0  0
    3.7992    6.5693    1.4364 H   0  0  0  0  0
   10.2974    4.7380    3.1992 H   0  0  0  0  0
    8.8862    4.1484    4.0828 H   0  0  0  0  0
    7.9522    2.8028   -0.2324 H   0  0  0  0  0
    6.8215    2.1845    0.9732 H   0  0  0  0  0
    0.3022   -0.8688    0.9316 H   0  0  0  0  0
   -0.5097    1.9796    1.8590 H   0  0  0  0  0
   -3.2741    1.5786   -0.1003 H   0  0  0  0  0
    2.4503    1.3214    3.4785 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 16  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 49  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1794795

>  <PubChem CID>
56679558

>  <Formula>
C21H28N2O6

>  <Molecular Weight>
404.463000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(CCC)C1CC2=C3C(=CC=C2)OCC(=O)N3C1.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CCCN(CCC)C1CC2=C3C(=CC=C2)OCC(=O)N3C1.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H24N2O2.C4H4O4/c1-3-8-18(9-4-2)14-10-13-6-5-7-15-17(13)19(11-14)16(20)12-21-15;5-3(6)1-2-4(7)8/h5-7,14H,3-4,8-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
ADURWEGLCHCIQH-WLHGVMLRSA-N

