Mrv1902 01281923232D          

 32 34  0  0  0  0            999 V2000
   -3.2151    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.6500    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
> <DATABASE_ID>
DB01204

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C(O)=CC=C1O)C2=O

> <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_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.488662971850324

> <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>
0.6514584757175982

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.292890632205888

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.271035881481104

> <JCHEM_PKA_STRONGEST_BASIC>
9.35576793666697

> <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

> <DRUGBANK_ID>
DB01204

> <SECONDARY_ACCESSION_NUMBERS>
APRD00371

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mitoxantrone

> <SYNONYMS>
1,4-Bis(2-(2-hydroxyethylamino)ethyl)amino)-5,8-dihydroxyanthraquinone; Mitoxantrona; Mitoxantrone; Mitoxantronum

> <PRODUCTS>
Mitoxantrone; Mitoxantrone Hydrochloride; Mitoxantrone Injection; Mitoxantrone Injection USP; Novantrone; Novantrone Inj 2mg/ml; mitoXANTRONE

> <SALTS>
Mitoxantrone hydrochloride

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