
 BDBM50066531

 74 80  0  0  0  0  0  0  0  0999 V2000
    6.3860   -2.0466    3.1157 C   0  0  0  0  0
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    5.8927   -0.0904    1.9275 C   0  0  0  0  0
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    7.4741    3.5060    0.0655 C   0  0  0  0  0
    8.1613    4.5106   -0.5658 C   0  0  0  0  0
    9.0525    4.2254   -1.7860 C   0  0  0  0  0
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    9.8884    6.9184   -1.5859 C   0  0  0  0  0
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    9.5122    8.4033    0.2658 C   0  0  0  0  0
   10.5699    7.7419   -0.5775 N   0  0  0  0  0
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    6.9498    3.9396    1.2410 O   0  0  0  0  0
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    3.0927    7.7792   -7.4831 C   0  0  0  0  0
    2.9132    6.9599   -6.3726 C   0  0  0  0  0
    3.7418    7.1109   -5.2566 C   0  0  0  0  0
    2.0718    7.5944   -8.8555 Cl  0  0  0  0  0
    9.0345    2.9480   -2.3125 C   0  0  0  0  0
    8.2386    1.9766   -1.6591 C   0  0  0  0  0
    7.2089   -2.4956    3.6793 H   0  0  0  0  0
    6.0547   -2.7575    2.3528 H   0  0  0  0  0
    5.5747   -1.8256    3.8178 H   0  0  0  0  0
    7.2839    1.5137    2.0763 H   0  0  0  0  0
    5.6444    1.9497    1.5042 H   0  0  0  0  0
   11.1487    5.0783   -2.2346 H   0  0  0  0  0
    9.9045    5.5514   -3.4132 H   0  0  0  0  0
    9.5252    7.5963   -2.3700 H   0  0  0  0  0
    7.4746    8.0552    0.9845 H   0  0  0  0  0
    8.6737    7.3405    1.9844 H   0  0  0  0  0
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   12.1903    7.9028   -3.0007 H   0  0  0  0  0
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   13.4652    6.9343   -0.3223 H   0  0  0  0  0
    7.0832    5.6890    2.2686 H   0  0  0  0  0
   10.4831    6.3132    2.1344 H   0  0  0  0  0
   11.0997    4.6750    2.0944 H   0  0  0  0  0
   11.2899    5.6632   -0.0851 H   0  0  0  0  0
   10.3822    4.2226   -0.0480 H   0  0  0  0  0
    7.5603    5.5847   -2.4717 H   0  0  0  0  0
    5.7865    6.2275   -3.5066 H   0  0  0  0  0
    5.9828    9.2810   -3.8935 H   0  0  0  0  0
    5.6978    9.6599   -6.3905 H   0  0  0  0  0
    4.2302    9.3931   -8.3515 H   0  0  0  0  0
    2.1288    6.2080   -6.3626 H   0  0  0  0  0
    3.5670    6.4742   -4.3925 H   0  0  0  0  0
    9.6338    2.6770   -3.1745 H   0  0  0  0  0
    8.2364    0.9614   -2.0587 H   0  0  0  0  0
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M  END

>  <Chemical Name>
BDBM50066531

>  <PubChem CID>
44344323

>  <Formula>
C32H33ClN2O6

>  <Molecular Weight>
577.074000

>  <IUPAC Name>
methyl 2-[[(4aS,7aR,12bR)-4a-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]oxy]acetate

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC(=O)COC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)NC(=O)C=CC7=CC=C(C=C7)Cl)C=C1

>  <Isomeric SMILES>
COC(=O)COC1=C2C3=C(CC4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)NC(=O)/C=C/C7=CC=C(C=C7)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C32H33ClN2O6/c1-39-27(38)18-40-24-10-7-21-16-25-32(34-26(37)11-6-19-4-8-22(33)9-5-19)13-12-23(36)30-31(32,28(21)29(24)41-30)14-15-35(25)17-20-2-3-20/h4-11,20,25,30H,2-3,12-18H2,1H3,(H,34,37)/b11-6+/t25?,30-,31-,32+/m0/s1

>  <InChI Key>
DIFNRVFIVBFMQU-QGYGKFGXSA-N

