60184026
  -OEChem-04262410012D

 72 76  0     1  0  0  0  0  0999 V2000
    8.9946    0.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3966   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.9400    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2626   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3966    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0430   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2 20  1  0  0  0  0
  2 60  1  0  0  0  0
  3 22  2  0  0  0  0
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  5  9  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 38  1  0  0  0  0
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 11 39  1  0  0  0  0
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 12 41  1  0  0  0  0
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 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
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 31 34  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
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 33 35  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60184026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB9AAAHwAACAAADizhng4yxvMMFgCoAyVyVACCiCAhIiAI2CE+bJgOdvLEsZuUcChmxhnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>S</I>)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]butan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1S)-2-(2-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1'-yl]butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H36FN3O3/c1-4-7-26(35)32-14-12-29(13-15-32)19-33(17-20-8-5-6-9-23(20)30)25(18-34)28-27(29)22-11-10-21(36-3)16-24(22)31(28)2/h5-6,8-11,16,25,34H,4,7,12-15,17-19H2,1-3H3/t25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOPVDENFXMCTMR-RUZDIDTESA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
493.27407018

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
493.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=C5F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=C5F

> <PUBCHEM_CACTVS_TPSA>
57.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.27407018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
10  13  8
10  17  8
14  20  5
17  18  8
17  21  8
18  24  8
21  26  8
24  27  8
25  29  8
25  30  8
26  27  8
29  32  8
30  33  8
32  35  8
33  35  8
7  13  8
7  18  8

$$$$