6918287
  -OEChem-10101305032D

 69 74  0     1  0  0  0  0  0999 V2000
    5.1615    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    9.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    7.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   11.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    5.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    8.3604    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9313    6.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.8360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4447    8.3604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7478    7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037    7.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447   11.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   11.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0948    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4804   10.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153    9.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   10.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    6.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    6.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2528    7.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    7.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    8.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    6.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509    8.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1428    9.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6275    6.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1615    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
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 10  3  1  1  0  0  0
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 16  8  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6918287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAGAAAASJAAAA8YMEAAAAWAEjxwAAAHgAACAAAD3zhmAYyBoMABkCIAilSkACCCAAkIAAIiAEOiMgPJjKGtRuHeSOlxhGbuYfw8P8PoAABAAAYQADQgAaQADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(3-furyl)-N-methyl-prop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(3-furanyl)-N-methyl-2-propenamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(oxidanyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(furan-3-yl)-N-methyl-prop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(3-furyl)-N-methyl-acrylamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32N2O5.ClH/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17;/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3;1H/b7-4+;/t20-,22-,26+,27+,28-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
DJSFYNINGIMKAG-FQJQBBMWSA-N

> <PUBCHEM_EXACT_MASS>
512.2078

> <PUBCHEM_MOLECULAR_FORMULA>
C28H33ClN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
513.02502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)C=CC7=COC=C7.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7=COC=C7.Cl

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.2078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  37  6
12  38  5
14  20  8
14  21  8
20  26  8
21  27  8
26  28  8
27  28  8
10  3  5
33  34  8
33  35  8
34  36  8
6  35  8
6  36  8
16  8  5
9  13  5

$$$$