51361005
  -OEChem-05112405452D

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    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
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    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  0  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
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 18  4  1  1  0  0  0
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 10  7  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51361005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgIQCAAADT7hniYywPPJkgCoAyVyVACCgCAlByAImSE4ZtgIcP7B15GUYQhmtgDIyYeY2eOegAAAIACCAAAAAABAAQQAAAAAAAAAAA==

> <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]-3,5-dichloro-N-methyl-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]-3,5-dichloro-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-2,3,6,7,12,12<I>b</I>-hexahydro-1<I>H</I>-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-<I>N</I>-methylbenzamide

> <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]-3,5-dichloro-N-methylbenzamide

> <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]-3,5-bis(chloranyl)-N-methyl-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]-3,5-dichloro-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25Cl2N3O3/c1-13(31)22-20(29(2)24(32)14-9-15(26)11-16(27)10-14)12-21-23-18(7-8-30(21)25(22)33)17-5-3-4-6-19(17)28-23/h3-6,9-11,13,20-22,28,31H,7-8,12H2,1-2H3/t13-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KUJXUGQASSDLJW-PXAUIPFGSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
485.1272971

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
486.4

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

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

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.1272971

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  38  6
13  16  8
16  19  8
19  20  8
19  24  8
20  25  8
24  26  8
25  28  8
26  28  8
27  29  8
27  30  8
29  32  8
30  31  8
31  33  8
32  33  8
18  4  5
10  7  5
8  13  8
8  20  8
9  34  6

$$$$