45039947
  -OEChem-04262421282D

 60 62  0     0  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
    8.0886   -7.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886    7.0543    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
    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
    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
    7.3321   -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
    7.2746   -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
    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
    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
    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
    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
    8.1001   -6.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1001    6.0544    0.0000 C   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
    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
    7.8839   -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
    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
    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
    7.0443    4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    3.4298    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
    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
    8.7316   -5.0616    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -5.0472    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.7316    5.0616    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4917    5.0472    0.0000 H   1  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
    8.7201   -6.0615    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4802   -6.0472    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.7201    6.0615    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4802    6.0472    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.6219   -7.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    7.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5 31  1  0  0  0  0
  5 59  1  0  0  0  0
  6 32  1  0  0  0  0
  6 60  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 36  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
  9 47  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  ISO  8  49   2  50   2  51   2  52   2  55   2  56   2  57   2  58   2
M  END
> <PUBCHEM_COMPOUND_CID>
45039947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADAzhmAYwxoLAAgCIAqRSQACCAAAlIgAIiIEObMgKdj7ClJOUcchk8BHY2Uff2POOgQCBQAAaAACCAQaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxy-ethyl)amino]ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(oxidanyl)-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-oxidanyl-ethyl)amino]ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxy-ethyl)amino]ethylamino]-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/i9D2,10D2,11D2,12D2

> <PUBCHEM_IUPAC_INCHIKEY>
KKZJGLLVHKMTCM-PMCMNDOISA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
452.25109859

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])(C([2H])([2H])O)NCCNC1=C2C(=C(C=C1)NCCNC([2H])([2H])C([2H])([2H])O)C(=O)C3=C(C=CC(=C3C2=O)O)O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.25109859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
8

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  19  8
14  20  8
15  16  8
15  23  8
16  24  8
19  20  8
23  27  8
24  28  8
27  28  8

$$$$