21927377
  -OEChem-05062416052D

 76 82  0     1  0  0  0  0  0999 V2000
   10.0610   -0.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    1.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -2.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949    0.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    3.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -1.8928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7308   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8648   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980    3.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1027    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4629   -5.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5968   -5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3862    3.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4752    1.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
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 18 20  1  0  0  0  0
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 19 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21927377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
928

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAAAAAAAAAAAAAAAAAAAWLAAAA8eMECAAAAAFgB/gAAHgAQAAAADKjBngQ8wPPJkACoAzV3VACCgCAxAiAI2aG4ZJgIYPLA0bGUIAhglgDIyAccicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-benzyl-1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(phenylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-benzyl-1-[2-(1<I>H</I>-indol-3-yl)ethyl]-3-(1<I>H</I>-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

> <PUBCHEM_IUPAC_NAME>
9-benzyl-1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(phenylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-benzyl-1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H35N5O2/c40-32-31(20-26-22-36-30-13-7-5-11-28(26)30)37-33(41)34(15-18-38(19-16-34)23-24-8-2-1-3-9-24)39(32)17-14-25-21-35-29-12-6-4-10-27(25)29/h1-13,21-22,31,35-36H,14-20,23H2,(H,37,41)

> <PUBCHEM_IUPAC_INCHIKEY>
JYHAPPFIYOTYIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
545.27907538

> <PUBCHEM_MOLECULAR_FORMULA>
C34H35N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC12C(=O)NC(C(=O)N2CCC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC12C(=O)NC(C(=O)N2CCC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.27907538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
14  18  3
20  23  8
20  25  8
21  27  8
21  28  8
22  24  8
22  26  8
23  29  8
23  31  8
24  30  8
24  32  8
27  33  8
28  34  8
29  35  8
30  36  8
31  38  8
32  39  8
33  37  8
34  37  8
35  40  8
36  41  8
38  40  8
39  41  8
6  25  8
6  29  8
7  26  8
7  30  8

$$$$