9933082
  -OEChem-04252422342D

 60 62  0     0  0  0  0  0  0999 V2000
    4.6660    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    6.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603   -6.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    4.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117   -4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    5.6575    0.0000 C  -1  0  0  0  0  0  0  0  0  0  0  0
    8.9719   -5.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    2.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934    2.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    2.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839   -2.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -1.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    4.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    3.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   -3.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -4.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    3.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -3.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929    5.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    5.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -4.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -5.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557    6.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812   -5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -4.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8249    6.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4936   -6.7874    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  1  31  11
M  END
> <PUBCHEM_COMPOUND_CID>
9933082

> <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-[2-(2-hydroxyethylamino)ethylamino]-8-[2-(2-hydroxy(211C)ethylamino)ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[2-(2-hydroxy(211C)ethylamino)ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[2-(2-hydroxy(2<SUP>11</SUP>C)ethylamino)ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[2-(2-hydroxy(211C)ethylamino)ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)-4-[2-(2-oxidanyl(211C)ethylamino)ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[2-(2-hydroxy(211C)ethylamino)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/i11-1

> <PUBCHEM_IUPAC_INCHIKEY>
KKZJGLLVHKMTCM-KXMUYVCJSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
443.2123172

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC[11CH2]O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.2123172

> <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>
1

> <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

$$$$