46902334
  -OEChem-05102415152D

 56 60  0     1  0  0  0  0  0999 V2000
    9.8187   -3.0593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5200   -4.1171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6480    3.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622    2.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    2.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253    0.0091    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5124    1.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    2.1812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6200    0.9613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6028    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    1.7354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3181    2.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587   -1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    3.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -2.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414   -2.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1694   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    0.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    1.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5097    1.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    3.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    4.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    4.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    1.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    1.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -0.2415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7048   -1.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7714   -0.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086   -0.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    0.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    4.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    1.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5691    2.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    4.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808   -2.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9527   -1.4363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587   -4.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 51  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  9  6  1  1  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  1  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46902334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgIQCAAADSrhniYywPPJkgCoAyVyVACCgCAhByAImSE4ZpgIcP7B05GUYAhmtgDIyAeY2eOegAAAIACCAAAAAABAAQQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,12bS)-2-[(3,5-dichlorophenyl)methyl-methyl-amino]-3-(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,12bS)-2-[(3,5-dichlorophenyl)methyl-methylamino]-3-(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,12<I>b</I><I>S</I>)-2-[(3,5-dichlorophenyl)methyl-methylamino]-3-(hydroxymethyl)-2,3,6,7,12,12<I>b</I>-hexahydro-1<I>H</I>-indolo[2,3-a]quinolizin-4-one

> <PUBCHEM_IUPAC_NAME>
(2S,3R,12bS)-2-[(3,5-dichlorophenyl)methyl-methylamino]-3-(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,12bS)-2-[[3,5-bis(chloranyl)phenyl]methyl-methyl-amino]-3-(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,12bS)-2-[(3,5-dichlorobenzyl)-methyl-amino]-3-methylol-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25Cl2N3O2/c1-28(12-14-8-15(25)10-16(26)9-14)21-11-22-23-18(17-4-2-3-5-20(17)27-23)6-7-29(22)24(31)19(21)13-30/h2-5,8-10,19,21-22,27,30H,6-7,11-13H2,1H3/t19-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPSDOYLDQXJDKB-BVSLBCMMSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
457.1323824

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
458.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC(=CC(=C1)Cl)Cl)C2CC3C4=C(CCN3C(=O)C2CO)C5=CC=CC=C5N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC(=CC(=C1)Cl)Cl)[C@H]2C[C@H]3C4=C(CCN3C(=O)[C@H]2CO)C5=CC=CC=C5N4

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.1323824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  17  5
12  15  8
15  18  8
18  19  8
18  22  8
19  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  26  8
27  30  8
28  29  8
29  31  8
30  31  8
9  6  5
7  12  8
7  19  8
8  32  6

$$$$