70408715
  -OEChem-04182406182D

 78 80  0     1  0  0  0  0  0999 V2000
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399    5.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399   -5.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    4.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -4.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    6.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603   -6.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436   -5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    5.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9719   -5.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117    5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117   -5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7038    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7038   -5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841    4.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841   -4.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5052    5.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5052   -5.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934    1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839   -2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6538   -3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    3.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -3.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0200    5.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371    5.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    6.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352    4.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    3.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4751    4.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -6.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   -5.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0200   -5.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4751   -4.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -3.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   -4.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4936    6.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    6.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4936   -6.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   -6.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 33  1  0  0  0  0
  3 77  1  0  0  0  0
  4 34  1  0  0  0  0
  4 78  1  0  0  0  0
  5 31  2  0  0  0  0
  6 32  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 49  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 50  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
  9 57  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  1  0  0  0  0
 10 58  1  0  0  0  0
 19 11  1  1  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 20 12  1  6  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 42  1  0  0  0  0
 19 31  1  0  0  0  0
 19 43  1  0  0  0  0
 20 32  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  2  0  0  0  0
 22 24  1  0  0  0  0
 22 34  2  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 59  1  0  0  0  0
 35 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 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 40  2  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70408715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADSzBmAQyxoLAAgCIAqVSUACCAAAlIgAIiIGObMgIZj7ClJOUcchk9hHI2Uff2POOgQCBQAAaAACCAQaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-3-methyl-butanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethyl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethyl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-[2-[[4-[2-[[(2<I>S</I>)-2-amino-3-methylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-3-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[2-[[4-[2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethyl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-amino-3-methyl-butanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethyl]-3-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38N6O6/c1-13(2)23(29)27(39)33-11-9-31-15-5-6-16(32-10-12-34-28(40)24(30)14(3)4)20-19(15)25(37)21-17(35)7-8-18(36)22(21)26(20)38/h5-8,13-14,23-24,31-32,35-36H,9-12,29-30H2,1-4H3,(H,33,39)(H,34,40)/t23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNAUAHNEPDGAGH-ZEQRLZLVSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
554.28528295

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
554.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)C(C(C)C)N)C(=O)C3=C(C=CC(=C3C2=O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)[C@H](C(C)C)N)C(=O)C3=C(C=CC(=C3C2=O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
209

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.28528295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
19  11  5
20  12  6
13  14  8
13  15  8
14  16  8
15  27  8
16  28  8
21  22  8
21  33  8
22  34  8
27  28  8
33  39  8
34  40  8
39  40  8

$$$$