
 CHEMBL110666

 64 69  0  0  0  0  0  0  0  0999 V2000
    1.5313   -0.5949    0.0176 C   0  0  0  0  0
    2.4026    0.1141    1.0943 C   0  0  0  0  0
    1.3582    0.4696    2.1806 C   0  0  0  0  0
    1.0862   -0.2495    3.1363 O   0  0  0  0  0
    0.6181    1.7834    1.9909 C   0  0  0  0  0
    0.9898    2.6942    1.0607 C   0  0  0  0  0
    2.1771    2.5228    0.1105 C   0  0  0  0  0
    3.0563    1.4824    0.8167 C   0  0  0  0  0
    3.7846    2.0765    2.0988 C   0  0  0  0  0
    3.6777    3.5975    2.2278 C   0  0  0  0  0
    3.9267    4.2716    0.9618 N   0  0  0  0  0
    3.1933    3.7072   -0.1984 C   0  0  0  0  0
    4.3107    3.1920   -1.2215 C   0  0  0  0  0
    4.8144    1.7837   -0.9689 C   0  0  0  0  0
    4.1513    1.0046   -0.0434 C   0  0  0  0  0
    4.4435   -0.3099    0.2994 C   0  0  0  0  0
    5.5097   -0.9311   -0.3080 C   0  0  0  0  0
    6.2179   -0.1781   -1.2734 C   0  0  0  0  0
    5.8745    1.1590   -1.6093 C   0  0  0  0  0
    5.9677   -2.1997   -0.1167 O   0  0  0  0  0
    5.3280   -2.9605    0.9009 C   0  0  0  0  0
    3.5392   -0.7767    1.2535 O   0  0  0  0  0
    3.7270    5.7142    1.0864 C   0  0  0  0  0
    1.5829    2.0552   -1.1585 N   0  0  0  0  0
    0.7498    2.8167   -1.9446 C   0  0  0  0  0
    0.3668    3.9456   -1.6754 O   0  0  0  0  0
    0.3616    2.1026   -3.1867 C   0  0  0  0  0
   -0.2735    2.7462   -4.1772 C   0  0  0  0  0
   -0.7206    2.0679   -5.4002 C   0  0  0  0  0
   -0.5477    2.7002   -6.6388 C   0  0  0  0  0
   -0.9803    2.0855   -7.8193 C   0  0  0  0  0
   -1.6027    0.8327   -7.7585 C   0  0  0  0  0
   -1.7994    0.1973   -6.5270 C   0  0  0  0  0
   -1.3629    0.8206   -5.3542 C   0  0  0  0  0
   -2.0578    0.1806   -8.9929 N   0  0  0  0  0
   -2.5946   -0.9308   -8.8938 O   0  0  0  0  0
   -1.8748    0.7810  -10.0624 O   0  0  0  0  0
    2.0615   -0.7420   -0.9294 H   0  0  0  0  0
    0.5818   -0.0905   -0.1860 H   0  0  0  0  0
    1.2758   -1.6037    0.3691 H   0  0  0  0  0
   -0.2199    1.9486    2.6594 H   0  0  0  0  0
    0.4223    3.6186    0.9653 H   0  0  0  0  0
    3.3886    1.6400    3.0234 H   0  0  0  0  0
    4.8534    1.8160    2.1087 H   0  0  0  0  0
    2.7010    3.8739    2.6416 H   0  0  0  0  0
    4.4170    3.9262    2.9695 H   0  0  0  0  0
    2.6521    4.5146   -0.7076 H   0  0  0  0  0
    3.8799    3.2114   -2.2310 H   0  0  0  0  0
    5.1592    3.8879   -1.2287 H   0  0  0  0  0
    7.0641   -0.6418   -1.7791 H   0  0  0  0  0
    6.4595    1.6870   -2.3586 H   0  0  0  0  0
    5.8450   -3.9228    0.9686 H   0  0  0  0  0
    4.2847   -3.1661    0.6408 H   0  0  0  0  0
    5.4132   -2.4728    1.8775 H   0  0  0  0  0
    4.3467    6.1225    1.8926 H   0  0  0  0  0
    2.6808    5.9656    1.2937 H   0  0  0  0  0
    4.0332    6.2267    0.1677 H   0  0  0  0  0
    2.0606    1.2963   -1.6287 H   0  0  0  0  0
    0.5827    1.0440   -3.2482 H   0  0  0  0  0
   -0.4748    3.8138   -4.1090 H   0  0  0  0  0
   -0.0659    3.6750   -6.6971 H   0  0  0  0  0
   -0.8264    2.5946   -8.7688 H   0  0  0  0  0
   -2.2921   -0.7708   -6.4604 H   0  0  0  0  0
   -1.5433    0.3246   -4.4023 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  8  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
M  CHG  2  35   1  37  -1
M  END

>  <Chemical Name>
CHEMBL110666

>  <PubChem CID>
44337316

>  <Formula>
C28H27N3O6

>  <Molecular Weight>
501.539000

>  <IUPAC Name>
(E)-N-[(4aS,7aR)-9-methoxy-3,7a-dimethyl-7-oxo-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]-3-(4-nitrophenyl)prop-2-enamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC12C(=O)C=CC3(C14CCN(C3CC5=C4C(=C(C=C5)OC)O2)C)NC(=O)C=CC6=CC=C(C=C6)[N+](=O)[O-]

>  <Isomeric SMILES>
C[C@]12C(=O)C=C[C@@]3(C14CCN(C3CC5=C4C(=C(C=C5)OC)O2)C)NC(=O)/C=C/C6=CC=C(C=C6)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C28H27N3O6/c1-26-22(32)12-13-28(29-23(33)11-6-17-4-8-19(9-5-17)31(34)35)21-16-18-7-10-20(36-3)25(37-26)24(18)27(26,28)14-15-30(21)2/h4-13,21H,14-16H2,1-3H3,(H,29,33)/b11-6+/t21?,26-,27?,28+/m0/s1

>  <InChI Key>
OIFWWNKFALFTTK-WJLVKOQPSA-N

