
 CACO

 63 68  0  0  0  0  0  0  0  0999 V2000
    1.3313   -1.1174   -1.7823 C   0  0  0  0  0
    1.9490    0.2038   -1.6957 N   0  0  0  0  0
    3.3643    0.1577   -2.0314 C   0  0  0  0  0
    4.1976    1.3832   -1.6334 C   0  0  0  0  0
    3.6411    2.1929   -0.4225 C   0  0  0  0  0
    4.6985    2.9854    0.3408 C   0  0  0  0  0
    5.6146    1.9270    0.9599 C   0  0  0  0  0
    6.8406    1.9658    0.8766 O   0  0  0  0  0
    4.8881    0.8668    1.8025 C   0  0  0  0  0
    3.6190    0.2842    1.1332 C   0  0  0  0  0
    2.7160    1.3829    0.4960 C   0  0  0  0  0
    1.5508    0.9342   -0.4747 C   0  0  0  0  0
    0.7505    2.2107   -1.0059 C   0  0  0  0  0
    1.6149    3.4096   -1.3373 C   0  0  0  0  0
    2.9474    3.3733   -0.9832 C   0  0  0  0  0
    3.8457    4.4313   -1.0723 C   0  0  0  0  0
    3.4315    5.6191   -1.6301 C   0  0  0  0  0
    2.0847    5.6863   -2.0508 C   0  0  0  0  0
    1.1793    4.6047   -1.8938 C   0  0  0  0  0
    4.1489    6.7638   -1.8065 O   0  0  0  0  0
    5.4983    6.7479   -1.3561 C   0  0  0  0  0
    5.0702    4.0740   -0.5186 O   0  0  0  0  0
    2.1464    2.2320    1.5941 N   0  0  0  0  0
    1.3228    1.7527    2.5855 C   0  0  0  0  0
    1.0877    0.5681    2.7790 O   0  0  0  0  0
    0.6888    2.8358    3.3832 C   0  0  0  0  0
   -0.1523    2.5112    4.3777 C   0  0  0  0  0
   -0.9300    3.4582    5.1941 C   0  0  0  0  0
   -1.2621    4.7487    4.7540 C   0  0  0  0  0
   -2.0979    5.5743    5.5154 C   0  0  0  0  0
   -2.6165    5.1049    6.7274 C   0  0  0  0  0
   -2.2867    3.8267    7.1894 C   0  0  0  0  0
   -1.4482    3.0118    6.4206 C   0  0  0  0  0
   -3.5334    5.9486    7.5040 N   0  0  0  0  0
   -3.9868    5.4869    8.5607 O   0  0  0  0  0
   -3.8049    7.0707    7.0530 O   0  0  0  0  0
    1.6864   -1.7825   -0.9871 H   0  0  0  0  0
    1.5487   -1.5866   -2.7484 H   0  0  0  0  0
    0.2405   -1.0417   -1.7110 H   0  0  0  0  0
    3.4599    0.0251   -3.1173 H   0  0  0  0  0
    3.8332   -0.7371   -1.6050 H   0  0  0  0  0
    5.2108    1.0219   -1.4177 H   0  0  0  0  0
    4.3093    2.0231   -2.5203 H   0  0  0  0  0
    4.2944    3.4873    1.2365 H   0  0  0  0  0
    4.6263    1.3338    2.7586 H   0  0  0  0  0
    5.5887    0.0510    2.0123 H   0  0  0  0  0
    3.9520   -0.4450    0.3944 H   0  0  0  0  0
    3.0749   -0.3121    1.8710 H   0  0  0  0  0
    0.8319    0.3336    0.0980 H   0  0  0  0  0
    0.1441    1.9425   -1.8807 H   0  0  0  0  0
    0.0473    2.5183   -0.2211 H   0  0  0  0  0
    1.7216    6.6114   -2.4970 H   0  0  0  0  0
    0.1460    4.7246   -2.2110 H   0  0  0  0  0
    5.9303    7.7305   -1.5698 H   0  0  0  0  0
    6.0901    6.0034   -1.8982 H   0  0  0  0  0
    5.5509    6.5965   -0.2729 H   0  0  0  0  0
    2.0733    3.2259    1.4041 H   0  0  0  0  0
    0.9063    3.8615    3.1188 H   0  0  0  0  0
   -0.3154    1.4580    4.6093 H   0  0  0  0  0
   -0.9044    5.1258    3.7990 H   0  0  0  0  0
   -2.3485    6.5645    5.1393 H   0  0  0  0  0
   -2.6823    3.4437    8.1282 H   0  0  0  0  0
   -1.2158    2.0121    6.7858 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  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 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
M  CHG  2  34   1  36  -1
M  END

>  <Chemical Name>
CACO

>  <PubChem CID>
57340108

>  <Formula>
C27H27N3O6

>  <Molecular Weight>
489.528000

>  <IUPAC Name>
(Z)-N-[(7aR)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]-3-(4-nitrophenyl)prop-2-enamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)NC(=O)C=CC6=CC=C(C=C6)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1CCC23[C@@H]4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)NC(=O)/C=C\C6=CC=C(C=C6)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H27N3O6/c1-29-14-13-26-23-17-6-9-20(35-2)24(23)36-25(26)19(31)11-12-27(26,21(29)15-17)28-22(32)10-5-16-3-7-18(8-4-16)30(33)34/h3-10,21,25H,11-15H2,1-2H3,(H,28,32)/b10-5-/t21?,25-,26?,27?/m0/s1

>  <InChI Key>
VSIGMWSIMODNPX-SCAQGMLASA-N

