5458171
  -OEChem-05042406432D

 62 63  0     0  0  0  0  0  0999 V2000
   10.1414    6.6275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    8.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    4.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   13.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    8.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   10.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590    2.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    7.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    7.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    9.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    4.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   10.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474   11.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076   12.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    7.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    6.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    9.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    4.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    8.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    9.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    4.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   11.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   10.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    3.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   10.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    3.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   12.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   11.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    1.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286    1.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    9.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    4.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264   11.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   12.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    1.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294   13.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1414    6.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5 25  1  0  0  0  0
  5 55  1  0  0  0  0
  6 32  1  0  0  0  0
  6 60  1  0  0  0  0
  7 33  1  0  0  0  0
  7 61  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 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 37  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 27  1  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5458171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADAzhmAYwxoLAAgCIAqRSQACCAAAlIgAIiIEObMgKdj7ClJOUcchk8BHY2Uff2POOgQCBQAAaAACCAQaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O6.ClH/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;1H

> <PUBCHEM_IUPAC_INCHIKEY>
MKCBCZDNNZPMCG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
480.1775624

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29ClN4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
480.9

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.1775624

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  20  8
15  21  8
16  17  8
16  24  8
17  25  8
20  21  8
24  28  8
25  29  8
28  29  8

$$$$