70573571
  -OEChem-05112406362D

 60 62  0     0  0  0  0  0  0999 V2000
    6.3058    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542    2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029    3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630    4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515    5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6117    5.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1332    1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6841    4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    3.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723    4.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -3.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -4.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5076    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5076   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327    5.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1422    4.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -4.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    5.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450    5.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    6.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -5.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -5.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -6.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 59  1  0  0  0  0
  4 22  1  0  0  0  0
  4 60  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 27  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 28  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70573571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADAzBmAQyxoLAAgCIAqRSQACCAAAlIgAIiIEObMgIJj7ClJOEcchk8BHI2Ue/2POOgEABQAAaAACAgAaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,5-dihydroxy-4,8-bis(pentylamino)anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,5-dihydroxy-4,8-bis(pentylamino)anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,5-dihydroxy-4,8-bis(pentylamino)anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,5-dihydroxy-4,8-bis(pentylamino)anthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,5-bis(oxidanyl)-4,8-bis(pentylamino)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,5-bis(amylamino)-4,8-dihydroxy-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N2O4/c1-3-5-7-13-25-15-9-11-17(27)21-19(15)23(29)22-18(28)12-10-16(20(22)24(21)30)26-14-8-6-4-2/h9-12,25-28H,3-8,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FCKHQNDBVOMEIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
410.22055744

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)NCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)NCCCCC

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.22055744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  21  8
11  23  8
12  24  8
21  25  8
22  26  8
23  26  8
24  25  8
7  11  8
7  9  8
8  10  8
8  12  8
9  22  8

$$$$