69840441
  -OEChem-05042421012D

 90 96  0     1  0  0  0  0  0999 V2000
   10.2114    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    1.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793   -1.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.4687    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3454    2.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9202    4.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    0.8051    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3454    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    2.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    2.8051    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4793   -2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    3.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -3.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484    5.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4269    5.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    6.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -5.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376    6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0697    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    0.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    0.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -0.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    1.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322    1.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574   -1.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560   -0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013   -1.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -0.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163    3.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823    2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -2.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673   -2.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    4.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    3.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560   -2.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574   -2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348   -3.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333   -4.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810    3.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8220   -4.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234   -3.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -1.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5366    4.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    5.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    6.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772    7.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624    7.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084   -5.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6144   -5.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084   -7.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6144   -7.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -7.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 62  1  0  0  0  0
  7 28  1  0  0  0  0
  7 32  1  0  0  0  0
  7 78  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 46  1  0  0  0  0
 10 14  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 15  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 18  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 17 19  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 21  1  0  0  0  0
 19 61  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 24  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 26  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 29  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 73  1  0  0  0  0
 29 34  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 35  1  0  0  0  0
 30 76  1  0  0  0  0
 31 36  2  0  0  0  0
 31 77  1  0  0  0  0
 32 37  2  0  0  0  0
 33 39  1  0  0  0  0
 33 79  1  0  0  0  0
 34 41  2  0  0  0  0
 34 42  1  0  0  0  0
 35 38  2  0  0  0  0
 35 80  1  0  0  0  0
 36 38  1  0  0  0  0
 36 81  1  0  0  0  0
 37 40  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 40  2  0  0  0  0
 39 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 43  1  0  0  0  0
 41 86  1  0  0  0  0
 42 44  2  0  0  0  0
 42 87  1  0  0  0  0
 43 45  2  0  0  0  0
 43 88  1  0  0  0  0
 44 45  1  0  0  0  0
 44 89  1  0  0  0  0
 45 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69840441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
985

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAAAAAAAAAAAAAAAAAAAWLAAAA8eMECAAAAAFgB9AAAHgAQAAAADKjBngQ8wPPJkACoAzV3VACCgCAxAiAI2aG4ZJgIYPLA0bGUIAhglgDIyAccicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H45N5O2/c44-36-35(25-31-26-39-34-17-8-7-16-33(31)34)40-37(45)38(43(36)32-18-22-42(28-32)27-30-14-5-2-6-15-30)19-23-41(24-20-38)21-10-9-13-29-11-3-1-4-12-29/h1-8,11-12,14-17,26,32,35,39H,9-10,13,18-25,27-28H2,(H,40,45)

> <PUBCHEM_IUPAC_INCHIKEY>
KPUPLEGZBRQCAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
603.35732570

> <PUBCHEM_MOLECULAR_FORMULA>
C38H45N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
603.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC1N2C(=O)C(NC(=O)C23CCN(CC3)CCCCC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC1N2C(=O)C(NC(=O)C23CCN(CC3)CCCCC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7

> <PUBCHEM_CACTVS_TPSA>
71.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
603.35732570

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
19  21  3
24  27  8
24  28  8
25  30  8
25  31  8
27  32  8
27  33  8
9  3  3
30  35  8
31  36  8
32  37  8
33  39  8
34  41  8
34  42  8
35  38  8
36  38  8
37  40  8
39  40  8
41  43  8
42  44  8
43  45  8
44  45  8
7  28  8
7  32  8

$$$$