60187005
  -OEChem-04232407022D

 62 66  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    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
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    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
    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
    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
    8.3406    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    1.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    0.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    3.7635   -0.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    1.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707    2.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    5.0600    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 31  1  0  0  0  0
  2 20  1  0  0  0  0
  2 55  1  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
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  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 46  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 35  1  0  0  0  0
 10 36  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 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 20  1  1  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
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 26 54  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
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 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
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 32 58  1  0  0  0  0
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 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB9AAAHwAQCAAADizhng4yxvPJlgCoAyVyVACCiCAlIiAImSE+bNgOdvLEtZuUcShm1hnY6YeY2POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>S</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]ethanone

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28FN3O4/c1-16(32)30-15-26(8-10-29(11-9-26)25(33)17-4-3-5-18(27)12-17)23-20-7-6-19(34-2)13-21(20)28-24(23)22(30)14-31/h3-7,12-13,22,28,31H,8-11,14-15H2,1-2H3/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VGWVGJWZGKPSQT-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
465.20638455

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CC2(CCN(CC2)C(=O)C3=CC(=CC=C3)F)C4=C(C1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CC2(CCN(CC2)C(=O)C3=CC(=CC=C3)F)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.20638455

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  5
18  19  8
18  22  8
19  24  8
22  25  8
24  27  8
25  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  34  8
32  34  8
8  14  8
8  19  8

$$$$