70680038
  -OEChem-04262419482D

 61 67  0     1  0  0  0  0  0999 V2000
    4.5764    1.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -3.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    2.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -0.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    0.8678    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6656   -2.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0048   -1.7535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -0.6710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8552   -0.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3546   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -1.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4732   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732   -1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240   -2.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -2.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    3.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -2.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -2.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734   -0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -1.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -0.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248   -1.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    0.3220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828    1.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -2.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -2.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -3.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236   -3.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -4.3167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    1.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    3.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -4.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    3.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    4.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    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 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 38  1  6  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  6  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  2  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 30  2  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 34  1  0  0  0  0
 30 54  1  0  0  0  0
 31 34  2  0  0  0  0
 31 55  1  0  0  0  0
 32 35  1  0  0  0  0
 32 56  1  0  0  0  0
 33 36  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 37  2  0  0  0  0
 35 59  1  0  0  0  0
 36 37  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLFgAA8YMEAAAAWAFgB9AAAHgQQQAAADijB3gQ/wfPJkAKoAzV3VHDCgDAxAiAI2bm4ZJiIYPLAkbGUIAholwLIyCcYicCPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,7S,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,7S,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,7<I>S</I>,9<I>S</I>)-16-(benzenesulfonyl)-9-(1<I>H</I>-indol-3-yl)-5-methyl-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>
(1S,7S,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,7S,9S)-9-(1H-indol-3-yl)-5-methyl-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>
(1S,7S,9S)-16-besyl-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24N4O4S/c1-30-17-25(33)31-24(26(30)34)15-28(21-16-29-22-13-7-5-11-19(21)22)20-12-6-8-14-23(20)32(27(28)31)37(35,36)18-9-3-2-4-10-18/h2-14,16,24,27,29H,15,17H2,1H3/t24-,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHEAHUALRRQBCX-SAAIGDAKSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
512.15182643

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
512.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)C6=CNC7=CC=CC=C76

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(=O)N2[C@H](C1=O)C[C@]3([C@@H]2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)C6=CNC7=CC=CC=C76

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.15182643

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  15  6
11  38  6
13  41  6
14  16  8
14  19  8
15  20  8
15  22  8
16  23  8
19  25  8
20  24  8
20  28  8
23  27  8
24  30  8
25  27  8
26  32  8
26  33  8
28  31  8
30  34  8
31  34  8
32  35  8
33  36  8
35  37  8
36  37  8
9  22  8
9  24  8

$$$$