46902356
  -OEChem-04262405552D

 61 65  0     1  0  0  0  0  0999 V2000
    8.6480    3.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622    2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    2.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -0.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    1.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    1.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6200    0.6969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6028    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    1.4709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3181    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    3.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959    1.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2533   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587   -1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -3.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -2.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1694   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    0.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    0.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821    2.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    3.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    4.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    4.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9029    1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    0.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197    0.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024   -0.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975    0.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7714   -1.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086   -0.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    0.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    4.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5691    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    1.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    4.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    2.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9527   -1.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754   -4.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -2.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -3.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -3.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587   -4.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
 16  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  8  5  1  1  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  6  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
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 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
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 24 27  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46902356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgAQCAAADTzhngYywPPJkgCoAyVyVACCgCAlAiAImSE4ZNgIcP7A1ZGUYQhmtgDIyYeY2eOegAAAAAASAAAAAAAAACQAAAAAAAAAAA==

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

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

> <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-2,3,6,7,12,12<I>b</I>-hexahydro-1<I>H</I>-indolo[2,3-a]quinolizin-2-yl]-<I>N</I>,2-dimethylbenzamide

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-N,2-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29N3O3/c1-15-8-4-5-9-17(15)25(31)28(3)21-14-22-24-19(18-10-6-7-11-20(18)27-24)12-13-29(22)26(32)23(21)16(2)30/h4-11,16,21-23,27,30H,12-14H2,1-3H3/t16-,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DQPXCBDWRAAMCQ-KKPKCPPISA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
431.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(=O)N(C)C2CC3C4=C(CCN3C(=O)C2C(C)O)C5=CC=CC=C5N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(=O)N(C)[C@H]2C[C@H]3C4=C(CCN3C(=O)[C@H]2[C@H](C)O)C5=CC=CC=C5N4

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  37  6
11  14  8
14  17  8
17  18  8
17  22  8
18  23  8
16  2  5
22  25  8
23  26  8
24  27  8
24  28  8
25  26  8
27  29  8
28  31  8
29  32  8
31  32  8
8  5  5
6  11  8
6  18  8
7  33  6

$$$$