56589089
  -OEChem-05122402032D

 72 77  0     1  0  0  0  0  0999 V2000
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    9.8024   -0.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56589089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
872

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQCAAADTzhngYyyPPJlgCoAyVyXACCgCAhAiAImSE4bJgIdv7A8ZmccAhm9gHI6AeY2eOegAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-8-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-8-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl <I>N</I>-[(2<I>S</I>,3<I>R</I>,12<I>b</I><I>S</I>)-3-[(1<I>S</I>)-1-hydroxyethyl]-4-oxo-8-phenyl-2,3,6,7,12,12<I>b</I>-hexahydro-1<I>H</I>-indolo[2,3-a]quinolizin-2-yl]-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-8-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) N-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-8-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-8-phenyl-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-N-methyl-carbamic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H33N3O4/c1-20(36)28-26(34(2)32(38)39-19-21-10-5-3-6-11-21)18-27-30-24(16-17-35(27)31(28)37)29-23(14-9-15-25(29)33-30)22-12-7-4-8-13-22/h3-15,20,26-28,33,36H,16-19H2,1-2H3/t20-,26-,27-,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KNHCCZWXHBMSSF-PFCIVCCVSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
523.24710654

> <PUBCHEM_MOLECULAR_FORMULA>
C32H33N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
523.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1C(CC2C3=C(CCN2C1=O)C4=C(C=CC=C4N3)C5=CC=CC=C5)N(C)C(=O)OCC6=CC=CC=C6)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H]1[C@H](C[C@H]2C3=C(CCN2C1=O)C4=C(C=CC=C4N3)C5=CC=CC=C5)N(C)C(=O)OCC6=CC=CC=C6)O

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.24710654

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
11  44  6
12  15  8
15  18  8
18  19  8
18  21  8
19  24  8
17  2  5
21  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  31  8
29  32  8
31  34  8
32  34  8
33  35  8
33  36  8
35  37  8
36  38  8
37  39  8
38  39  8
9  6  5
7  12  8
7  19  8
8  40  6

$$$$