1204
  Mrv0541 02231215192D          

 32 34  0  0  0  0            999 V2000
    3.8495   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922   -5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922    5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015   -2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    4.5906    0.0000 C   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 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  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 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3020

> <DATABASE_NAME>
t3db

> <SMILES>
OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
KKZJGLLVHKMTCM-UHFFFAOYSA-N

> <FORMULA>
C22H28N4O6

> <MOLECULAR_WEIGHT>
444.4809

> <EXACT_MASS>
444.200884648

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.48888395951877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1855144925179166

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.443380219395294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77568345472791

> <JCHEM_PKA_STRONGEST_BASIC>
9.08297868661571

> <JCHEM_POLAR_SURFACE_AREA>
163.18

> <JCHEM_REFRACTIVITY>
123.53379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoxantrone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3020

> <NAME>
Mitoxantrone

> <CAS>
65271-80-9

> <SYNONYMS>
1,4-DIHYDROXY-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthracenedione; Mitoxanthrone; Mitoxantron; Mitoxantrona; Mitoxantronum; Novantrone

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Antineoplastic Agent; Analgesic; Metabolite; Synthetic Compound

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