60193939
  -OEChem-05042419382D

 57 61  0     1  0  0  0  0  0999 V2000
    6.3966   -3.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    3.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1286   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874   -4.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945   -3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655    1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095   -2.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -4.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479   -4.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6934   -2.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341   -2.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138   -4.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -3.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505    3.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    4.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  2 54  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  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 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 48  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 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  6  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABgAWAAAAA8WIAAAAAAAFgB8AAAHgAQCAAADyzhngYyxvPJlgCoAyVyVACCiCAhIiAImaE+bJgOdvLEsZuUcChm1hnY6AeY0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O3/c1-28-15-5-6-16-17(11-15)24-20-18(12-26)23-13-22(19(16)20)7-9-25(10-8-22)21(27)14-3-2-4-14/h5-6,11,14,18,23-24,26H,2-4,7-10,12-13H2,1H3/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NWJGYUHTECQHII-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
383.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CCN(CC4)C(=O)C5CCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)C5CCC5)CO

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
15  23  6
17  22  8
17  24  8
22  25  8
24  26  8
25  27  8
26  27  8
6  14  8
6  22  8

$$$$