70481103
  -OEChem-05042420512D

 60 62  0     0  0  0  0  0  0999 V2000
    8.5760    4.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    4.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -4.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5538    3.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    0.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577    3.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -1.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9577    2.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4936    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4936    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0898    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8218    3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6897    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0294    1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    3.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -0.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    0.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3553    3.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260    2.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    3.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -1.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4864    3.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6894    3.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9601    2.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093    4.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -3.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -2.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093   -0.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2185    3.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4214    3.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -2.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -3.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930    2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0920    3.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 52  1  0  0  0  0
  4 17  2  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 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 39  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 47  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 48  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 16 24  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 22 26  2  0  0  0  0
 22 34  1  0  0  0  0
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 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  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  END
> <PUBCHEM_COMPOUND_CID>
70481103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADAzhmAYwxoLAAgCIAqRSQACCAAAlIgAIiIEPbMgKdj7SlZOUcchm8BnY2cff2fOeiQABQgAaEACSAAaEADQgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O6/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

> <PUBCHEM_IUPAC_INCHIKEY>
YGYFXXFTGBVKFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
444.20088463

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

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

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

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.20088463

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  16  8
12  13  8
12  18  8
13  20  8
14  22  8
16  24  8
18  19  8
19  21  8
20  21  8
22  26  8
24  26  8

$$$$