
 CHEMBL26883

 62 67  0  0  0  0  0  0  0  0999 V2000
    4.1213   -0.1531    3.3319 C   0  0  0  0  0
    5.5148    0.2309    2.9121 C   0  0  0  0  0
    6.2476   -0.5467    2.3050 O   0  0  0  0  0
    5.9439    1.6165    3.2273 C   0  0  0  0  0
    7.1698    2.0290    2.8810 C   0  0  0  0  0
    7.5728    3.4228    3.1773 C   0  0  0  0  0
    6.9132    4.1550    3.9027 O   0  0  0  0  0
    8.7195    3.7819    2.5280 N   0  0  0  0  0
    9.3082    5.1106    2.5931 C   0  0  0  0  0
    9.2033    5.8160    1.2208 C   0  0  0  0  0
   10.1018    5.2444    0.0895 C   0  0  0  0  0
   11.1870    4.2804    0.6021 C   0  0  0  0  0
   12.4257    4.0022   -0.3233 C   0  0  0  0  0
   13.3970    2.9133    0.3197 C   0  0  0  0  0
   13.3058    2.7708    1.8252 C   0  0  0  0  0
   12.4804    3.6408    2.5218 C   0  0  0  0  0
   11.7769    4.8029    1.9245 C   0  0  0  0  0
   10.7813    5.1035    3.0674 C   0  0  0  0  0
   11.0289    4.2195    4.2062 O   0  0  0  0  0
   12.0516    3.4024    3.8041 C   0  0  0  0  0
   12.5703    2.3432    4.5129 C   0  0  0  0  0
   13.5055    1.5103    3.8956 C   0  0  0  0  0
   13.8587    1.7090    2.5441 C   0  0  0  0  0
   12.1601    2.0741    5.7816 O   0  0  0  0  0
   12.7912    5.9655    1.7266 C   0  0  0  0  0
   13.1138    6.3080    0.2689 C   0  0  0  0  0
   13.2814    5.1643   -0.6236 N   0  0  0  0  0
   13.2801    5.5919   -2.0286 C   0  0  0  0  0
   13.6515    4.4890   -2.9797 C   0  0  0  0  0
   14.7500    4.6876   -3.9970 C   0  0  0  0  0
   14.9531    3.7355   -2.8542 C   0  0  0  0  0
   10.4457    3.0349    0.7532 O   0  0  0  0  0
    3.3964    0.2813    2.6384 H   0  0  0  0  0
    3.9230    0.1934    4.3498 H   0  0  0  0  0
    4.0249   -1.2424    3.3200 H   0  0  0  0  0
    5.2318    2.2674    3.7223 H   0  0  0  0  0
    7.8777    1.3755    2.3847 H   0  0  0  0  0
    9.1581    3.1332    1.8777 H   0  0  0  0  0
    8.7270    5.6864    3.3236 H   0  0  0  0  0
    9.4789    6.8697    1.3625 H   0  0  0  0  0
    8.1607    5.8198    0.8783 H   0  0  0  0  0
   10.5092    6.0820   -0.4802 H   0  0  0  0  0
    9.4513    4.7112   -0.6175 H   0  0  0  0  0
   12.0410    3.5488   -1.2445 H   0  0  0  0  0
   13.1236    1.9437   -0.1184 H   0  0  0  0  0
   14.4422    3.0942    0.0405 H   0  0  0  0  0
   10.9695    6.1106    3.4633 H   0  0  0  0  0
   13.9206    0.6700    4.4461 H   0  0  0  0  0
   14.5242    0.9994    2.0580 H   0  0  0  0  0
   11.4749    2.7394    5.9858 H   0  0  0  0  0
   12.4092    6.8898    2.1785 H   0  0  0  0  0
   13.7329    5.7539    2.2518 H   0  0  0  0  0
   12.3359    6.9848   -0.1031 H   0  0  0  0  0
   14.0370    6.9020    0.2587 H   0  0  0  0  0
   13.9984    6.4133   -2.1471 H   0  0  0  0  0
   12.2976    5.9889   -2.3117 H   0  0  0  0  0
   12.7796    3.9376   -3.3159 H   0  0  0  0  0
   15.3210    5.6088   -3.9870 H   0  0  0  0  0
   14.6049    4.2687   -4.9866 H   0  0  0  0  0
   14.9384    2.6720   -3.0651 H   0  0  0  0  0
   15.6432    4.0223   -2.0690 H   0  0  0  0  0
   11.0607    2.3157    0.9888 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 27  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26883

>  <PubChem CID>
44275997

>  <Formula>
C25H30N2O5

>  <Molecular Weight>
438.524000

>  <IUPAC Name>
(E)-N-[(7R)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-4-oxopent-2-enamide

>  <XlogP>
-0.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)C=CC(=O)NC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O

>  <Isomeric SMILES>
CC(=O)/C=C/C(=O)N[C@@H]1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O

>  <InChI Std. ID>
InChI=1S/C25H30N2O5/c1-14(28)2-7-20(30)26-17-8-9-25(31)19-12-16-5-6-18(29)22-21(16)24(25,23(17)32-22)10-11-27(19)13-15-3-4-15/h2,5-7,15,17,19,23,29,31H,3-4,8-13H2,1H3,(H,26,30)/b7-2+/t17-,19?,23?,24?,25?/m1/s1

>  <InChI Key>
BRLIETXDCIOKOG-KKVZSUDGSA-N

