60193818
  -OEChem-04242412252D

 71 75  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
    6.3966   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -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
    6.3966   -1.0600    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
    5.4503    0.6353    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
    8.9946    2.4400    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
    9.9652    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9433    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4433    1.6036    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
    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
    8.3406    0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    2.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3452    0.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004    0.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2758    2.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642    2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7517    0.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449    1.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8582    2.0643    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
    3.4771    1.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -0.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.3046   -4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  1  0  0  0  0
  2 63  1  0  0  0  0
  3 27  2  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  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
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  6  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 20 28  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  2  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  2  0  0  0  0
 28 59  1  0  0  0  0
 29 32  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  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
 34 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAeIAAAA8WIAAAAAAAFgB8AAAHgAQCAAADyzhngYyxvPJlgCoAyVyVACCiCAhIiAImSE+bJgOdvLEsZuUcChm1hnY6AeY2PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H37N3O4/c1-3-6-23(32)29-13-11-27(12-14-29)17-30(26(33)18-7-4-5-8-18)22(16-31)25-24(27)20-10-9-19(34-2)15-21(20)28-25/h9-10,15,18,22,28,31H,3-8,11-14,16-17H2,1-2H3/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LRWQGMFHTQRSNA-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
467.27840667

> <PUBCHEM_MOLECULAR_FORMULA>
C27H37N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCC5

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.27840667

> <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>
10  14  8
10  17  8
13  21  6
17  20  8
17  26  8
20  28  8
26  30  8
28  31  8
30  31  8
7  14  8
7  20  8

$$$$