56589109
  -OEChem-04262401422D

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    3.7243    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9928    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56589109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgAACAAADTzhmAYyCIMABgCIAiBCGACCAAAgAAAIiAAIBIgIMCKA0RGMYAhmhgCIiAeQ0OMOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(o-tolyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl <I>N</I>-[(2<I>S</I>,3<I>R</I>,11<I>b</I><I>S</I>)-3-[(1<I>S</I>)-1-hydroxyethyl]-10-(2-methylphenyl)-2,3,4,6,7,11<I>b</I>-hexahydro-1<I>H</I>-benzo[a]quinolizin-2-yl]-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
ethyl N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl N-[(2S,3R,11bS)-10-(2-methylphenyl)-3-[(1S)-1-oxidanylethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2S,3R,11bS)-3-[(1S)-1-hydroxyethyl]-10-(o-tolyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methyl-carbamic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34N2O3/c1-5-31-26(30)27(4)24-15-25-22-14-20(21-9-7-6-8-17(21)2)11-10-19(22)12-13-28(25)16-23(24)18(3)29/h6-11,14,18,23-25,29H,5,12-13,15-16H2,1-4H3/t18-,23-,24-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHGAZKQZKWJAJT-MGKKLRQFSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
422.25694295

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N(C)C1CC2C3=C(CCN2CC1C(C)O)C=CC(=C3)C4=CC=CC=C4C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N(C)[C@H]1C[C@H]2C3=C(CCN2C[C@H]1[C@H](C)O)C=CC(=C3)C4=CC=CC=C4C

> <PUBCHEM_CACTVS_TPSA>
53

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.25694295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
12  15  8
12  16  8
15  18  8
16  21  8
18  22  8
21  22  8
23  24  8
23  25  8
24  27  8
25  29  8
27  31  8
29  31  8
8  5  5
6  32  6
7  33  6

$$$$