60193820
  -OEChem-04232417332D

 69 74  0     1  0  0  0  0  0999 V2000
    8.9946   -5.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3966   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1845    1.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3406    1.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    3.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    2.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5917   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4348    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3976   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 20  1  0  0  0  0
  2 57  1  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  5 38  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  6  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
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 23 28  1  0  0  0  0
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 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
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 29 33  1  0  0  0  0
 29 58  1  0  0  0  0
 30 34  2  0  0  0  0
 30 59  1  0  0  0  0
 31 35  1  0  0  0  0
 31 60  1  0  0  0  0
 32 36  2  0  0  0  0
 32 61  1  0  0  0  0
 33 37  2  0  0  0  0
 33 62  1  0  0  0  0
 34 37  1  0  0  0  0
 34 63  1  0  0  0  0
 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
889

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFgB9AAAHwAQCAAADizhng4yxvPJlgCoAyVyVACCiCAlIiAImSE+bNgOdvLEtZuUcShm1hnY6YeY2POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(1R)-1'-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>)-1&apos;-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-yl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
[(1R)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R)-1'-(3-fluorophenyl)carbonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R)-1'-(3-fluorobenzoyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H30FN3O4/c1-39-23-10-11-24-25(17-23)33-28-26(18-36)35(30(38)20-6-3-2-4-7-20)19-31(27(24)28)12-14-34(15-13-31)29(37)21-8-5-9-22(32)16-21/h2-11,16-17,26,33,36H,12-15,18-19H2,1H3/t26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZUDJWSSTHRHZBZ-SANMLTNESA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
527.22203461

> <PUBCHEM_MOLECULAR_FORMULA>
C31H30FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
527.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)C(=O)C5=CC(=CC=C5)F)C(=O)C6=CC=CC=C6)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5=CC(=CC=C5)F)C(=O)C6=CC=CC=C6)CO

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.22203461

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  14  8
11  18  8
15  20  6
18  19  8
18  22  8
19  24  8
22  25  8
24  27  8
25  27  8
26  29  8
26  30  8
28  31  8
28  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  37  8
34  37  8
35  39  8
36  39  8
8  14  8
8  19  8

$$$$