56589081
  -OEChem-05032419082D

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M  END
> <PUBCHEM_COMPOUND_CID>
56589081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
838

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQCAAADTzhngYywPPJkgCoAyVyVACCgCAlAiAImSE4ZNgIcP7A1ZGUYQhmtgDIyYeY2eOegAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_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-methyl-benzamide

> <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-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<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>-methylbenzamide

> <PUBCHEM_IUPAC_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-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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-benzamide

> <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-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H31N3O3/c1-19(35)27-25(33(2)30(36)21-12-7-4-8-13-21)18-26-29-23(16-17-34(26)31(27)37)28-22(14-9-15-24(28)32-29)20-10-5-3-6-11-20/h3-15,19,25-27,32,35H,16-18H2,1-2H3/t19-,25-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLBKWDFRGZFFFC-UFZSTKPESA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
493.23654186

> <PUBCHEM_MOLECULAR_FORMULA>
C31H31N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
493.6

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

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.23654186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
10  42  6
11  14  8
14  17  8
17  18  8
17  21  8
18  23  8
16  2  5
21  24  8
23  25  8
24  25  8
26  28  8
26  29  8
27  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  36  8
34  37  8
35  37  8
8  5  5
6  11  8
6  18  8
7  38  6

$$$$