Marvin  09290812032D          

 32 34  0  0  0  0            999 V2000
    8.4549   -9.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404  -10.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549  -11.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694  -10.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838   -9.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838  -11.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983  -10.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128   -9.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128  -11.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0272  -10.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0272   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549   -8.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549  -11.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838   -8.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838  -11.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128   -8.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128  -11.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0272   -8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7417   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0272  -12.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7417  -11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4562   -8.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4562  -12.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1707   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8851   -8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1707  -11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8851  -12.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5996   -8.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5996  -11.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 14  2  0  0  0  0
  1 15  1  0  0  0  0
  4 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <ID>
CHEBI:50729

> <NAME>
mitoxantrone

> <DEFINITION>
A dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43919; CHEBI:6955

> <SYNONYM>
Mitoxantrone; 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE

> <IUPAC_NAME>
1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione

> <INN>
mitoxantronum; mitoxantrone; mitoxantrona

> <FORMULA>
C22H28N4O6

> <MASS>
444.48108

> <MONOISOTOPIC_MASS>
444.20088

> <CHARGE>
0

> <SMILES>
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <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

> <INCHIKEY>
KKZJGLLVHKMTCM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2795126

> <CAS_REGISTRY_NUMBER>
65271-80-9

> <CHEMIDPLUS>
65271-80-9

> <DRUGBANK_ACCESSION>
DB01204

> <KEGG_COMPOUND_ACCESSION>
C11195

> <KEGG_DRUG_ACCESSION>
D08224

> <LINCS_ACCESSION>
LSM-2481

> <PDBECHEM_ACCESSION>
MIX

> <WIKIPEDIA_ACCESSION>
Mitoxantrone

$$$$