72667921
  -OEChem-05082414092D

 67 73  0     1  0  0  0  0  0999 V2000
    6.2212    1.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -3.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    2.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -0.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    0.8678    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1180   -1.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -2.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090   -0.6710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4999   -0.0832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9993   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052   -1.6148    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1180   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -2.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6495   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751   -2.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2783   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    3.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4578    4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6055   -1.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181   -0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -3.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -3.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695   -1.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423    0.3220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9275    1.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0934    4.6055    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
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  7 11  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
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 15 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 26  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 29  2  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 28  1  0  0  0  0
 22 48  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
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 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 36  1  0  0  0  0
 30 55  1  0  0  0  0
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 31 35  1  0  0  0  0
 31 57  1  0  0  0  0
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 32 58  1  0  0  0  0
 33 37  1  0  0  0  0
 33 59  1  0  0  0  0
 34 38  2  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  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
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 38 39  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72667921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLFgAA8YMEAAAAWAFgB9AAAHgQAQAAADKjB3gQ/wfMMEAKoAzV3VHDCgDAxAiAI2Dm4ZJiIYPLA0bGUIAhohwLIyCccicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H28N4O4S/c1-2-17-31-20-27(35)33-26(28(31)36)19-30(32-18-16-21-10-6-8-14-24(21)32)23-13-7-9-15-25(23)34(29(30)33)39(37,38)22-11-4-3-5-12-22/h3-16,18,26,29H,2,17,19-20H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FWXIALVAXWQAEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
540.18312656

> <PUBCHEM_MOLECULAR_FORMULA>
C30H28N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
540.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CC(=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>
CCCN1CC(=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>
540.18312656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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

$$$$