72678366
  -OEChem-04192420032D

 69 74  0     1  0  0  0  0  0999 V2000
   12.4587    2.9400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  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
    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
    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
    8.7392    0.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7635   -0.4991    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
   10.7267    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3237    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
   12.1296    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 58  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  2  0  0  0  0
  6 28  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 59  1  0  0  0  0
 31 35  2  0  0  0  0
 31 60  1  0  0  0  0
 32 36  1  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 38  2  0  0  0  0
 35 38  1  0  0  0  0
 35 63  1  0  0  0  0
 36 40  2  0  0  0  0
 37 40  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72678366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFgB9AAAHwAQCAAADizhng4yxvPJlgCoAyVyVACCiCAlIiAImSE+bNgOdvLEtZuUcShm1hnY6YeY2POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H29F2N3O4/c1-40-23-8-9-24-25(16-23)34-28-26(17-37)36(30(39)20-5-3-7-22(33)15-20)18-31(27(24)28)10-12-35(13-11-31)29(38)19-4-2-6-21(32)14-19/h2-9,14-16,26,34,37H,10-13,17-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BGJRHCWMLVDGJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
545.21261274

> <PUBCHEM_MOLECULAR_FORMULA>
C31H29F2N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
545.6

> <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)F)CO

> <PUBCHEM_OPENEYE_ISO_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)F)CO

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.21261274

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
12  19  8
16  21  3
19  20  8
19  23  8
20  25  8
23  26  8
25  28  8
26  28  8
27  30  8
27  31  8
29  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  37  8
34  38  8
35  38  8
36  40  8
37  40  8
9  15  8
9  20  8

$$$$