72677191
  -OEChem-05092405472D

 61 64  0     1  0  0  0  0  0999 V2000
    8.1286    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  3  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
    8.1286   -4.0600    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  3  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
    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
    8.9946    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
    3.8353    1.3486    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
    8.1286   -3.0600    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
    8.9946   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -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
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    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
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    8.7392   -0.9523    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
    7.0505    4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    1.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    2.9769    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
    3.7635   -0.9991    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
    8.1286    4.5600    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
    6.9526   -4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0
  1 52  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  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 30  1  0  0  0  0
  9 31  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 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
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 16 39  1  0  0  0  0
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 18 23  1  0  0  0  0
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 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677191

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAQCAAADizhngYyxvPJlgCoAyVyVACCiCAhIiAImSC+bJgOduLEsbuUcChm1hnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethylamino)-1-(7-methoxy-2-methyl-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32N4O3/c1-24(2)12-19(28)26-9-7-22(8-10-26)14-25(3)18(13-27)21-20(22)16-6-5-15(29-4)11-17(16)23-21/h5-6,11,18,23,27H,7-10,12-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JDLNVBUVHOBJMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
400.24744090

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2(CCN(CC2)C(=O)CN(C)C)C3=C(C1CO)NC4=C3C=CC(=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC2(CCN(CC2)C(=O)CN(C)C)C3=C(C1CO)NC4=C3C=CC(=C4)OC

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.24744090

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
13  19  3
17  18  8
17  21  8
18  23  8
21  24  8
23  26  8
24  26  8
6  14  8
6  18  8

$$$$