70481102
  -OEChem-05122408282D

 64 64  0     0  0  0  0  0  0999 V2000
    6.5898    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5898    2.5306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6635   13.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    9.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    9.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   13.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    5.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   12.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    9.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453   12.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    7.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0452   12.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   12.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   12.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   10.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   10.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   12.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751   12.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812   12.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751   10.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812   11.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   12.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    9.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   11.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132   12.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   12.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    8.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773   12.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    6.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9093   12.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    6.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7773   12.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   11.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   13.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    9.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    9.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    9.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   11.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4429   13.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165   11.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136   11.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   12.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    7.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    8.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5740   13.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769   13.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    8.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   11.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968   14.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    9.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    6.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    7.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060   13.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090   13.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    6.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806   12.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776   12.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    5.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1795   12.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    2.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  0  0  0  0
  3 20  1  0  0  0  0
  3 51  1  0  0  0  0
  4 17  2  0  0  0  0
  5 22  1  0  0  0  0
  5 52  1  0  0  0  0
  6 19  2  0  0  0  0
  7 33  1  0  0  0  0
  7 61  1  0  0  0  0
  8 34  1  0  0  0  0
  8 62  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 37  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 10 41  1  0  0  0  0
 11 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 50  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 18 26  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 24 28  2  0  0  0  0
 24 36  1  0  0  0  0
 25 29  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70481102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAGAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADAzhmAYwxoLAAgCIAqRSQACCAAAlIgAIiIEPbMgKdj7SlZOUcchm8BnY2cff2fOeiQABQgAaEACSAAaEADQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;dihydrochloride

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

> <PUBCHEM_IUPAC_INCHIKEY>
BMEKBGSFFQLDCG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
516.1542401

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30Cl2N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
517.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)NCCNCCO)C(=O)C3=C(C=C(C(=C3C2=O)O)NCCNCCO)O.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)NCCNCCO)C(=O)C3=C(C=C(C(=C3C2=O)O)NCCNCCO)O.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.1542401

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  18  8
14  15  8
14  20  8
15  22  8
16  24  8
18  26  8
20  21  8
21  23  8
22  23  8
24  28  8
26  28  8

$$$$