60187643
  -OEChem-05062403082D

 74 78  0     1  0  0  0  0  0999 V2000
    8.9946    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  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
    8.1286    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3966   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3966    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.4400    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
    4.8667    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.7267    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    0.9400    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
    8.1286   -3.0600    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
    3.4060    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3406   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8732    3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2501    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6486    0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252    2.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281    2.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8048    0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2033    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7392   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5180   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6846   -5.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5652   -0.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  1  0  0  0  0
  2 66  1  0  0  0  0
  3 25  2  0  0  0  0
  4 32  1  0  0  0  0
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  6 15  1  0  0  0  0
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  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
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  9 37  1  0  0  0  0
 10 14  2  0  0  0  0
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 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  6  0  0  0
 13 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 29  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
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 23 53  1  0  0  0  0
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 30 33  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60187643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB8AAAHgAQCAAADyzhngYyxvPJlgCoAyVyVACCiCAhIiAImSE+bJgOdvLEsZuUcChm1hnY6AeY2POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1R)-2-[cyclohexyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1R)-2-cyclohexylcarbonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H39N3O4/c1-3-7-24(33)30-14-12-28(13-15-30)18-31(27(34)19-8-5-4-6-9-19)23(17-32)26-25(28)21-11-10-20(35-2)16-22(21)29-26/h10-11,16,19,23,29,32H,3-9,12-15,17-18H2,1-2H3/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XIXCFMBAOFYKRQ-QHCPKHFHSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
481.29405673

> <PUBCHEM_MOLECULAR_FORMULA>
C28H39N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
481.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.29405673

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  14  8
10  17  8
13  21  6
17  20  8
17  24  8
20  29  8
24  31  8
29  32  8
31  32  8
7  14  8
7  20  8

$$$$