70680040
  -OEChem-04262422042D

 61 68  0     1  0  0  0  0  0999 V2000
    8.4423    1.1463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    1.1140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423    2.1463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    1.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908    0.3726    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1762    2.0463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527   -2.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -0.4285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9732    0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5762    0.6463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3670   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7858   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    2.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6587   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7586   -1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622   -2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754   -2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4813   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5849   -2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    3.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -0.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    3.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -2.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -2.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -0.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    3.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    3.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    2.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -3.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -3.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -2.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5038   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8397   -3.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832   -1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1511   -2.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    3.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 40  1  1  0  0  0
 14 15  1  1  0  0  0
 14 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  1  0  0  0
 22 28  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 31  2  0  0  0  0
 24 45  1  0  0  0  0
 25 30  1  0  0  0  0
 25 46  1  0  0  0  0
 26 32  2  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 32 36  1  0  0  0  0
 32 54  1  0  0  0  0
 33 36  2  0  0  0  0
 33 55  1  0  0  0  0
 34 37  1  0  0  0  0
 34 56  1  0  0  0  0
 35 38  2  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 39  2  0  0  0  0
 37 59  1  0  0  0  0
 38 39  1  0  0  0  0
 38 60  1  0  0  0  0
 39 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWLFgAA8ePECAAAWAFgB9AAAHgQQQAAADgjF3gS/wfPJkAKoAzV3VHDCgDAxAiAI2bm4ZJiIYPLAkbGUIAholwLIyCcYicCPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3S,11S,14S)-10-(benzenesulfonyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3S,11S,14S)-10-(benzenesulfonyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>S</I>,11<I>S</I>,14<I>S</I>)-10-(benzenesulfonyl)-3-(1<I>H</I>-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0<SUP>1,12</SUP>.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>]octadeca-4,6,8-triene-13,17-dione

> <PUBCHEM_IUPAC_NAME>
(1S,3S,11S,14S)-10-(benzenesulfonyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3S,11S,14S)-3-(1H-indol-3-yl)-18-methyl-10-(phenylsulfonyl)-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S,11S,14S)-10-besyl-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22N4O4S3/c1-30-24-23(33)31-25-27(16-28(31,26(30)34)38-37-24,20-15-29-21-13-7-5-11-18(20)21)19-12-6-8-14-22(19)32(25)39(35,36)17-9-3-2-4-10-17/h2-15,24-25,29H,16H2,1H3/t24-,25-,27+,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NOLJICKFTCJAJH-KWNVVKLJSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
574.08031872

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22N4O4S3

> <PUBCHEM_MOLECULAR_WEIGHT>
574.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2C(=O)N3C4C(CC3(C1=O)SS2)(C5=CC=CC=C5N4S(=O)(=O)C6=CC=CC=C6)C7=CNC8=CC=CC=C87

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]2C(=O)N3[C@@H]4[C@](C[C@@]3(C1=O)SS2)(C5=CC=CC=C5N4S(=O)(=O)C6=CC=CC=C6)C7=CNC8=CC=CC=C87

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
574.08031872

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
11  24  8
11  26  8
12  17  5
13  40  5
14  15  5
16  18  8
16  22  8
17  23  8
17  24  8
18  25  8
21  43  5
22  28  8
23  26  8
23  31  8
25  30  8
26  32  8
28  30  8
29  34  8
29  35  8
31  33  8
32  36  8
33  36  8
34  37  8
35  38  8
37  39  8
38  39  8

$$$$