72667920
  -OEChem-05042400482D

 70 76  0     1  0  0  0  0  0999 V2000
    7.2003    1.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -3.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    2.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764   -0.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881    0.8678    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0971   -1.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -2.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881   -0.6710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4790   -0.0832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9784   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -1.6148    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0971   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0478   -2.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6286   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4935    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -2.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2574   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5638   -3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    3.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4369    4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2973   -0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328   -0.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -3.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512   -3.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -1.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4214    0.3220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9066    1.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643   -2.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8474   -3.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6358    3.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    1.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454   -4.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6836    4.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    3.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    4.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -3.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
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 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 26  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  2  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 31  2  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 36  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 35  1  0  0  0  0
 31 58  1  0  0  0  0
 32 35  2  0  0  0  0
 32 59  1  0  0  0  0
 33 37  1  0  0  0  0
 33 60  1  0  0  0  0
 34 38  2  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 40  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  2  0  0  0  0
 37 65  1  0  0  0  0
 38 39  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72667920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLFgAA8YMEAAAAWAFgB9AAAHgQAQAAADKjB3gQ/wfMMEAKoAzV3VHDCgDAxAiAI2Dm4ZJiIYPLA0bGUIAhohwLIyCccicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
16-(benzenesulfonyl)-5-butyl-9-(1-indolyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-2,5,16-triazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_NAME>
16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-butyl-9-indol-1-yl-16-(phenylsulfonyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-besyl-5-butyl-9-indol-1-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H30N4O4S/c1-2-3-18-32-21-28(36)34-27(29(32)37)20-31(33-19-17-22-11-7-9-15-25(22)33)24-14-8-10-16-26(24)35(30(31)34)40(38,39)23-12-5-4-6-13-23/h4-17,19,27,30H,2-3,18,20-21H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LKDAMPAEBLDBQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
554.19877662

> <PUBCHEM_MOLECULAR_FORMULA>
C31H30N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
554.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)N6C=CC7=CC=CC=C76

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)N6C=CC7=CC=CC=C76

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.19877662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
13  12  3
14  15  8
14  19  8
15  22  8
19  26  8
20  23  8
20  29  8
21  25  8
22  28  8
23  25  8
23  31  8
26  28  8
27  33  8
27  34  8
29  32  8
31  35  8
32  35  8
33  37  8
34  38  8
37  39  8
38  39  8
11  7  3
10  8  3
8  20  8
8  21  8

$$$$