60192381
  -OEChem-04182421422D

 64 68  0     1  0  0  0  0  0999 V2000
    8.9946    2.9400    0.0000 S   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
    9.4946    2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    3.8060    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  3  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
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    7.2626    2.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3966    2.4400    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
    6.3966   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    7.2626   -2.0600    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
    3.8353    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    3.4400    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
    4.0140    0.0680    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   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8606   -2.5600    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
    2.0000   -0.1052    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
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    5.7860    0.3323    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
    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
    5.7860   -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
    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
    6.6520   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -2.6426    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
   10.1707    2.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    3.9769    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
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  1  4  2  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60192381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB9AAAHwQQSAAADizhng6yxvPJlgKgAyRiRHCCiCAhIiAImSA+bJgOduLEsZuUcChm0BnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1'-[(3-fluorophenyl)methyl]-7-methoxy-2-methylsulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-1&apos;-[(3-fluorophenyl)methyl]-7-methoxy-2-methylsulfonylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1S)-1'-[(3-fluorophenyl)methyl]-7-methoxy-2-methylsulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30FN3O4S/c1-33-19-6-7-20-21(13-19)27-24-22(15-30)29(34(2,31)32)16-25(23(20)24)8-10-28(11-9-25)14-17-4-3-5-18(26)12-17/h3-7,12-13,22,27,30H,8-11,14-16H2,1-2H3/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ARVDZKRDQMHBGS-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
487.19410578

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30FN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
487.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)CC5=CC(=CC=C5)F)S(=O)(=O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=CC(=CC=C5)F)S(=O)(=O)C)CO

> <PUBCHEM_CACTVS_TPSA>
94.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.19410578

> <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>
14  16  8
14  19  8
15  21  5
19  20  8
19  23  8
20  24  8
23  27  8
24  28  8
26  29  8
26  30  8
27  28  8
29  31  8
30  32  8
31  33  8
32  33  8
9  16  8
9  20  8

$$$$