24848320
  -OEChem-05072400452D

 62 64  0     0  0  0  0  0  0999 V2000
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321   -6.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    6.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -4.0545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1232    4.0545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834   -4.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834    4.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719   -5.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    5.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839   -2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934    1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   -3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -4.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394   -3.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071    4.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    3.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927   -4.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022   -3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022    3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927    4.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626   -5.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531   -6.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531    6.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    5.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8249   -6.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8249    6.6943    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 27  1  0  0  0  0
  3 59  1  0  0  0  0
  4 28  1  0  0  0  0
  4 60  1  0  0  0  0
  5 31  1  0  0  0  0
  5 61  1  0  0  0  0
  6 32  1  0  0  0  0
  6 62  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 10 47  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 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 31  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 32  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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  CHG  2   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
24848320

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADAzhmAYwxoLAAgCIAqRSQACCAAAlIgAIiIEObMgKdj7ClJOUcchk8BHY2Uff2POOgQCBQAAaAACCAQaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-dioxo-1-anthryl]amino]ethyl-(2-hydroxyethyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-dioxo-1-anthracenyl]amino]ethyl-(2-hydroxyethyl)ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylazaniumyl)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-(2-hydroxyethyl)azanium

> <PUBCHEM_IUPAC_NAME>
2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylazaniumyl)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-(2-hydroxyethyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl-[2-[[4-[2-(2-hydroxyethylazaniumyl)ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-diketo-1-anthryl]amino]ethyl-(2-hydroxyethyl)ammonium

> <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/p+2

> <PUBCHEM_IUPAC_INCHIKEY>
KKZJGLLVHKMTCM-UHFFFAOYSA-P

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
446.21653469

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N4O6+2

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.21653469

> <PUBCHEM_TOTAL_CHARGE>
2

> <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  12  8
11  13  8
12  14  8
13  23  8
14  24  8
21  22  8
21  27  8
22  28  8
23  24  8
27  29  8
28  30  8
29  30  8

$$$$