72677304
  -OEChem-04262404492D

 63 67  0     1  0  0  0  0  0999 V2000
    6.5695   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    2.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5695    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    2.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6232    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4355    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3574   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    2.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5661   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690   -5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5661   -5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2456   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -0.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3015    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 60  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 19 27  1  0  0  0  0
 20 45  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
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 25 28  2  0  0  0  0
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 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB8AAAHgAQCAAADyzhngYyxvPJlgCoAyVyVACCiCAhIiAImaE+bJgOdvLEsZuUcChm1hnY6AeY2POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexyl-[1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexyl-[1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclohexyl-[1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]methanone

> <PUBCHEM_IUPAC_NAME>
cyclohexyl-[1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexyl-[1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33N3O3/c1-30-17-7-8-18-19(13-17)26-22-20(14-28)25-15-24(21(18)22)9-11-27(12-10-24)23(29)16-5-3-2-4-6-16/h7-8,13,16,20,25-26,28H,2-6,9-12,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGKCGNICTSNLSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
411.25219192

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CCN(CC4)C(=O)C5CCCCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CCN(CC4)C(=O)C5CCCCC5)CO

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.25219192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  14  8
10  16  8
15  20  3
16  19  8
16  25  8
19  27  8
25  28  8
27  29  8
28  29  8
6  14  8
6  19  8

$$$$